 vasp.5.3.5 31Mar14 (build Apr 25 2014 17:03:44) complex                        
  
 executed on             LinuxIFC date 2014.08.25  12:58:54
 running on   12 total cores
 distrk:  each k-point on   12 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   12 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:   PAW_PBE Fe 06Sep2000                   
 POTCAR:   PAW_PBE O 08Apr2002                    

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:   PAW_PBE Fe 06Sep2000                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.4687 eV,   43.6922 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.883; ENMIN  =  200.912 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.022                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   QCUT   =   -4.437; QGAM   =    8.874    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE O 08Apr2002                    
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =     .820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.264    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   QCUT   =   -5.520; QGAM   =   11.041    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0  -.700     23  1.200                                                     
     1   .000     23  1.520                                                     
     1   .600     23  1.520                                                     
     2   .000      7  1.500                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.53 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     10    11.539     4.378    0.86E-05    0.15E-04    0.46E-07
   2     10    11.539    23.237    0.11E-03    0.14E-03    0.22E-06
   0     11    11.539    17.641    0.19E-04    0.14E-05    0.18E-07
   0     11    11.539    50.908    0.43E-04    0.16E-04    0.30E-06
   1     10    11.539     6.148    0.11E-04    0.38E-05    0.26E-07
   1     10    11.539     8.345    0.44E-04    0.25E-04    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.635     4.192    0.54E-04    0.80E-04    0.26E-07
   0      7    11.635     8.473    0.70E-04    0.40E-03    0.21E-06
   1      7    11.635     2.474    0.39E-04    0.14E-03    0.23E-07
   1      7    11.635     3.912    0.25E-03    0.37E-03    0.22E-06
 PAW_PBE Fe 06Sep2000                   :
 energy of atom  1       EATOM= -594.4687
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
 PAW_PBE O 08Apr2002                    :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe2 O2                                  
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   3 2.07   4 2.07   4 2.26   3 2.26   4 2.26   3 2.26   2 3.08   2 3.08
                             2 3.08   2 3.08
   2  0.500  0.000  0.500-   3 2.15   4 2.15   3 2.15   4 2.15   3 2.25   4 2.25   1 3.08   1 3.08
                             1 3.08   1 3.08
   3  0.228  0.456  0.749-   1 2.07   2 2.15   2 2.15   2 2.25   1 2.26   1 2.26
   4  0.772  0.544  0.251-   1 2.07   2 2.15   2 2.15   2 2.25   1 2.26   1 2.26
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.3698332063
 B/A-ratio  =     0.5713699505
 C/A-ratio  =     1.1800638612
 COS(beta)  =    -0.5169622510
  
  Lattice vectors:
  
 A1 = (   0.9293180000,   2.5618420000,   1.4613400000)
 A2 = (  -1.7304650000,   2.5618420000,  -0.0680940000)
 A3 = (  -1.8586360000,  -5.1236840000,   3.2322880000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


Analysis of magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Subroutine MAGSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_2h.
 
 
 KPOINTS: pymatgen generated KPOINTS with grid den

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.866898     0.000000     0.498485     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.866898     0.000000     0.498485     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  23040
   max r-space proj   IRMAX =   8353   max aug-charges    IRDMAX=  19767
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   80
   support grid    NGXF=    48 NGYF=   48 NGZF=   80
   ions per type =               2   2
 NGX,Y,Z   is equivalent  to a cutoff of  13.00, 12.90, 12.46 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.01, 25.81, 24.93 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    23 NGY =   23 NGZ =   40
 SYSTEM =  unknown system                          
 POSCAR =  Fe2 O2                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   5.70  5.75  9.92*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  6; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.2E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.2E-02   stopping-criterion for IOM
   NSW    =     99    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     99    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.215E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85 16.00
  Ionic Valenz
   ZVAL   =   8.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      28.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.48        70.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.430823  2.703864 27.854607  2.047256
  Thomas-Fermi vector in A             =   2.550627
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2    0
   U (eV)           for each species LDAUU =   4.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0
 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           10
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :       41.94
      direct lattice vectors                 reciprocal lattice vectors
    -2.659783000  0.000000000 -1.529434000    -0.282546461  0.195172060 -0.162470382
     0.929318000  2.561842000  1.461340000     0.000000000  0.390344135  0.000000000
     2.659783000  0.000000000 -4.625534000     0.093424060  0.058787313 -0.162470382

  length of vectors
     3.068161333  3.092277635  5.335729603     0.379896381  0.390344135  0.196419520


 
 k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.50000000
   0.22793100  0.45586200  0.74854800
   0.77206900  0.54413800  0.25145200
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000 -3.07748400
   1.80836901  1.16784642 -3.14487027
  -0.87905101  1.39399558 -1.54875773
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1119

 maximum and minimum number of plane-waves per node :      1119     1119

 maximum number of plane-waves:      1119
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    9
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -9

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  38

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    37462. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       3522. kBytes
   fftplans  :        625. kBytes
   grid      :       3115. kBytes
   one-center:        124. kBytes
   wavefun   :         76. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 19
  (NGX  = 48   NGY  = 48   NGZ  = 80)
  gives a total of   2299 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      28.0000000 magnetization       1.2000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator         8087
 Maximum index for augmentation-charges         1663 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.510
 Maximum number of real-space cells 3x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.11: real time    0.12
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.22
       DOS:  cpu time    0.00: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.37

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1970352E+03  (-0.1403194E+04)
 number of electron      28.0000000 magnetization       1.2000000
 augmentation part       28.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -411.94114337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70873740
  PAW double counting   =      1443.64007120    -1440.17014874
  entropy T*S    EENTRO =        -0.00000184
  eigenvalues    EBANDS =       187.91045996
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       197.03515890 eV

  energy without entropy =      197.03516074  energy(sigma->0) =      197.03515982


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


     EDDAV:  cpu time    0.21: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.2157478E+03  (-0.1985608E+03)
 number of electron      28.0000000 magnetization       1.2000000
 augmentation part       28.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -411.94114337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70873740
  PAW double counting   =      1443.64007120    -1440.17014874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.83738005
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -18.71267927 eV

  energy without entropy =      -18.71267927  energy(sigma->0) =      -18.71267927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


     EDDAV:  cpu time    0.22: real time    0.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.1460806E+02  (-0.1446598E+02)
 number of electron      28.0000000 magnetization       1.2000000
 augmentation part       28.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -411.94114337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70873740
  PAW double counting   =      1443.64007120    -1440.17014874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.44544380
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -33.32074301 eV

  energy without entropy =      -33.32074301  energy(sigma->0) =      -33.32074301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.24: real time    0.24
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.1655035E+00  (-0.1654831E+00)
 number of electron      28.0000000 magnetization       1.2000000
 augmentation part       28.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -411.94114337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70873740
  PAW double counting   =      1443.64007120    -1440.17014874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.61094729
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -33.48624650 eV

  energy without entropy =      -33.48624650  energy(sigma->0) =      -33.48624650


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time    0.20: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.23: real time    0.23

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.2742716E-02  (-0.2742706E-02)
 number of electron      28.0000006 magnetization       0.0409680
 augmentation part        8.2159850 magnetization       0.0464636

 Broyden mixing:
  rms(total) = 0.24562E+01    rms(broyden)= 0.24557E+01
  rms(prec ) = 0.49178E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -411.94114337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70873740
  PAW double counting   =      1443.64007120    -1440.17014874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.61369000
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -33.48898922 eV

  energy without entropy =      -33.48898922  energy(sigma->0) =      -33.48898922


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.8250804E+01  (-0.7575200E+01)
 number of electron      27.9999997 magnetization      -0.3112385
 augmentation part       13.2812971 magnetization       0.7378448

 Broyden mixing:
  rms(total) = 0.56321E+01    rms(broyden)= 0.56311E+01
  rms(prec ) = 0.96237E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2291
  0.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.47079653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.98566954
  PAW double counting   =      1451.03007575    -1439.75532642
  entropy T*S    EENTRO =        -0.03970439
  eigenvalues    EBANDS =       -44.87528747
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23818522 eV

  energy without entropy =      -25.19848084  energy(sigma->0) =      -25.21833303


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.27: real time    0.27

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.4216239E+01  (-0.3275403E+01)
 number of electron      28.0000005 magnetization      -0.2573278
 augmentation part        8.4739014 magnetization      -0.2884933

 Broyden mixing:
  rms(total) = 0.17994E+01    rms(broyden)= 0.17978E+01
  rms(prec ) = 0.29726E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5089
  0.2537  0.7641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -419.16087210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.66251599
  PAW double counting   =      1496.30152635    -1497.64780651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.06449407
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.02194604 eV

  energy without entropy =      -21.02194604  energy(sigma->0) =      -21.02194604


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.26: real time    0.26

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.5541382E+00  (-0.6422739E-01)
 number of electron      28.0000005 magnetization      -0.1977078
 augmentation part        8.6935897 magnetization      -0.2843124

 Broyden mixing:
  rms(total) = 0.12452E+01    rms(broyden)= 0.12451E+01
  rms(prec ) = 0.22103E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.2788  0.7857  0.7857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -415.37945535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.45626874
  PAW double counting   =      1496.84191951    -1497.57167281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.70205222
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.46780784 eV

  energy without entropy =      -20.46780784  energy(sigma->0) =      -20.46780784


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.6897818E+00  (-0.5992026E-01)
 number of electron      28.0000004 magnetization      -0.2082975
 augmentation part        9.2179724 magnetization      -0.4719792

 Broyden mixing:
  rms(total) = 0.69238E+00    rms(broyden)= 0.69219E+00
  rms(prec ) = 0.12356E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  0.8584  0.7698  0.2775  0.1814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.16052813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.93061888
  PAW double counting   =      1498.14614071    -1499.26726370
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =       -23.31417753
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.77802604 eV

  energy without entropy =      -19.77802548  energy(sigma->0) =      -19.77802576


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5332305E-01  (-0.2641195E-02)
 number of electron      28.0000004 magnetization      -0.2072345
 augmentation part        9.0898707 magnetization      -0.4322788

 Broyden mixing:
  rms(total) = 0.77807E+00    rms(broyden)= 0.77807E+00
  rms(prec ) = 0.13814E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4737
  0.8929  0.7421  0.2765  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -412.87183134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.92012292
  PAW double counting   =      1497.33602993    -1498.43033893
  entropy T*S    EENTRO =        -0.00000019
  eigenvalues    EBANDS =       -23.56586968
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72470299 eV

  energy without entropy =      -19.72470280  energy(sigma->0) =      -19.72470289


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.3087332E-01  (-0.1550857E-03)
 number of electron      28.0000004 magnetization      -0.1724474
 augmentation part        9.1263948 magnetization      -0.4189100

 Broyden mixing:
  rms(total) = 0.76739E+00    rms(broyden)= 0.76739E+00
  rms(prec ) = 0.13620E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.9044  0.7084  0.2748  0.5753  0.5753  0.6069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.29313137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.91245021
  PAW double counting   =      1498.29325111    -1499.39579527
  entropy T*S    EENTRO =        -0.00000109
  eigenvalues    EBANDS =       -23.15953418
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.75557631 eV

  energy without entropy =      -19.75557522  energy(sigma->0) =      -19.75557576


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.14: real time    0.14
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.26: real time    0.26

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2207558E+00  (-0.2132766E-01)
 number of electron      28.0000004 magnetization      -0.1513752
 augmentation part        9.3050995 magnetization      -0.3249904

 Broyden mixing:
  rms(total) = 0.51648E+00    rms(broyden)= 0.51644E+00
  rms(prec ) = 0.92772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.8064  0.8150  0.8150  0.8770  0.7411  0.2740  0.3856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -409.52692200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.14634111
  PAW double counting   =      1491.40679333    -1492.65893895
  entropy T*S    EENTRO =        -0.00007135
  eigenvalues    EBANDS =       -26.78920696
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53482053 eV

  energy without entropy =      -19.53474918  energy(sigma->0) =      -19.53478486


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.13: real time    0.13
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.26: real time    0.26

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2095584E-01  (-0.1594287E-01)
 number of electron      28.0000003 magnetization      -0.2855652
 augmentation part        9.7512195 magnetization       0.2186126

 Broyden mixing:
  rms(total) = 0.66173E+00    rms(broyden)= 0.66104E+00
  rms(prec ) = 0.11445E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.8417  0.8033  0.8033  0.9322  0.7005  0.2748  0.2561  0.2561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -406.90567844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.30602445
  PAW double counting   =      1485.84831858    -1487.36079946
  entropy T*S    EENTRO =        -0.02789118
  eigenvalues    EBANDS =       -29.26102296
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.51386470 eV

  energy without entropy =      -19.48597352  energy(sigma->0) =      -19.49991911


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.11: real time    0.11
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.23: real time    0.23

 eigenvalue-minimisations  :   100
 total energy-change (2. order) :-0.1335056E+00  (-0.6912084E-02)
 number of electron      28.0000002 magnetization      -0.5197449
 augmentation part        9.9289328 magnetization       0.3318441

 Broyden mixing:
  rms(total) = 0.77169E+00    rms(broyden)= 0.77154E+00
  rms(prec ) = 0.12861E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.8177  0.9729  0.9729  0.9899  0.7380  0.2742  0.5049  0.4135  0.4135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -406.47293688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.41255521
  PAW double counting   =      1486.16150694    -1487.71257706
  entropy T*S    EENTRO =        -0.02563460
  eigenvalues    EBANDS =       -29.89746825
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.64737035 eV

  energy without entropy =      -19.62173575  energy(sigma->0) =      -19.63455305


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.13: real time    0.14
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.26: real time    0.26

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1835724E+00  (-0.8155197E-02)
 number of electron      28.0000002 magnetization      -0.5751909
 augmentation part        9.8679605 magnetization       0.7819542

 Broyden mixing:
  rms(total) = 0.86191E+00    rms(broyden)= 0.86182E+00
  rms(prec ) = 0.14787E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  0.8157  0.9152  0.9152  0.9770  0.7550  0.2742  0.5144  0.4524  0.4524  0.1232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -406.11992275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.56112311
  PAW double counting   =      1486.99580452    -1488.62747895
  entropy T*S    EENTRO =        -0.00006892
  eigenvalues    EBANDS =       -30.52758403
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.83094272 eV

  energy without entropy =      -19.83087380  energy(sigma->0) =      -19.83090826


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2370730E-01  (-0.7103463E-03)
 number of electron      28.0000002 magnetization      -0.5962544
 augmentation part        9.8766401 magnetization       0.7669483

 Broyden mixing:
  rms(total) = 0.85879E+00    rms(broyden)= 0.85878E+00
  rms(prec ) = 0.14700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.8478  1.1260  1.1260  0.4625  0.4625  0.9293  0.7707  0.5244  0.2743  0.5008
  0.5008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -405.75283398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.58552613
  PAW double counting   =      1486.26535962    -1487.93998913
  entropy T*S    EENTRO =        -0.00000607
  eigenvalues    EBANDS =       -30.89989088
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.85465001 eV

  energy without entropy =      -19.85464394  energy(sigma->0) =      -19.85464698


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4846019E-01  (-0.4517286E-02)
 number of electron      28.0000003 magnetization      -0.4858099
 augmentation part        9.9146299 magnetization       0.8928105

 Broyden mixing:
  rms(total) = 0.87618E+00    rms(broyden)= 0.87615E+00
  rms(prec ) = 0.14923E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.8860  1.2012  1.2012  0.5055  0.5055  0.9516  0.7322  0.7322  0.7558  0.2743
  0.4838  0.4023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -404.03928258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.66811963
  PAW double counting   =      1482.98871295    -1484.72645597
  entropy T*S    EENTRO =        -0.00006470
  eigenvalues    EBANDS =       -32.68132383
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.90311020 eV

  energy without entropy =      -19.90304550  energy(sigma->0) =      -19.90307785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.7532413E-01  (-0.3081386E-02)
 number of electron      28.0000003 magnetization      -0.5324642
 augmentation part        9.9452464 magnetization       0.8305048

 Broyden mixing:
  rms(total) = 0.95475E+00    rms(broyden)= 0.95472E+00
  rms(prec ) = 0.16312E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  1.4774  1.4774  0.8704  0.8704  0.5474  0.5474  0.8407  0.8407  0.7153  0.7153
  0.2743  0.5239  0.5239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -402.81454543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.75595340
  PAW double counting   =      1480.40485733    -1482.10025980
  entropy T*S    EENTRO =        -0.00053058
  eigenvalues    EBANDS =       -33.96044529
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.82778607 eV

  energy without entropy =      -19.82725549  energy(sigma->0) =      -19.82752078


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1226129E+00  (-0.3215432E-02)
 number of electron      28.0000003 magnetization      -0.6690916
 augmentation part        9.9263227 magnetization       0.6935787

 Broyden mixing:
  rms(total) = 0.87838E+00    rms(broyden)= 0.87835E+00
  rms(prec ) = 0.14986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8908
  1.9315  1.9315  1.1082  1.1082  0.5458  0.5458  1.0058  0.8650  0.8650  0.2743
  0.7149  0.5576  0.5085  0.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -404.53474257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.69437627
  PAW double counting   =      1484.75336143    -1486.45377284
  entropy T*S    EENTRO =        -0.00005091
  eigenvalues    EBANDS =       -32.29675464
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -19.95039897 eV

  energy without entropy =      -19.95034806  energy(sigma->0) =      -19.95037351


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1820999E+00  (-0.1792608E-01)
 number of electron      28.0000002 magnetization      -1.4165925
 augmentation part        9.9452013 magnetization      -0.0894940

 Broyden mixing:
  rms(total) = 0.74534E+00    rms(broyden)= 0.74518E+00
  rms(prec ) = 0.12581E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9566
  2.2310  2.2310  1.1964  1.1964  0.5460  0.5460  1.0871  1.0085  1.0085  0.2743
  0.7204  0.6055  0.6055  0.5465  0.5465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -408.19358131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.81726065
  PAW double counting   =      1494.96436643    -1496.42314684
  entropy T*S    EENTRO =        -0.00003547
  eigenvalues    EBANDS =       -29.18454665
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.13249891 eV

  energy without entropy =      -20.13246344  energy(sigma->0) =      -20.13248117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.4842753E-01  (-0.4164153E-01)
 number of electron      28.0000002 magnetization      -1.7434246
 augmentation part       10.0402282 magnetization      -0.4759377

 Broyden mixing:
  rms(total) = 0.60263E+00    rms(broyden)= 0.60227E+00
  rms(prec ) = 0.95944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9680
  2.2069  2.2069  1.2360  1.2360  0.5463  0.5463  1.1820  1.1820  0.9996  0.2743
  0.7714  0.7714  0.6884  0.5771  0.5315  0.5315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -412.77638093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.18428544
  PAW double counting   =      1506.99810067    -1507.53249202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.94162390
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.18092644 eV

  energy without entropy =      -20.18092644  energy(sigma->0) =      -20.18092644


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4987541E-01  (-0.1159018E-01)
 number of electron      28.0000002 magnetization      -1.8561322
 augmentation part       10.0808711 magnetization      -0.6303409

 Broyden mixing:
  rms(total) = 0.55459E+00    rms(broyden)= 0.55452E+00
  rms(prec ) = 0.85968E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9539
  2.1976  2.1976  1.2509  1.2509  1.1553  1.1553  0.5464  0.5464  1.0510  0.8314
  0.8314  0.2743  0.6931  0.5336  0.5336  0.5836  0.5836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -414.49307713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.18184052
  PAW double counting   =      1511.67438160    -1511.89262369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.58850746
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.23080185 eV

  energy without entropy =      -20.23080185  energy(sigma->0) =      -20.23080185


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.1847851E-01  (-0.7967524E-02)
 number of electron      28.0000002 magnetization      -1.7773964
 augmentation part       10.1096277 magnetization      -0.6210203

 Broyden mixing:
  rms(total) = 0.52579E+00    rms(broyden)= 0.52576E+00
  rms(prec ) = 0.80122E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9389
  2.2048  2.2048  1.2400  1.2400  1.2280  1.2280  0.5464  0.5464  1.0325  0.8686
  0.8686  0.2743  0.5344  0.5344  0.7010  0.6066  0.6066  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -416.67294229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.12954231
  PAW double counting   =      1517.17289873    -1517.05898316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.70698024
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24928036 eV

  energy without entropy =      -20.24928036  energy(sigma->0) =      -20.24928036


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3282199E-01  (-0.6457420E-02)
 number of electron      28.0000002 magnetization      -1.7700615
 augmentation part       10.0852979 magnetization      -0.5305473

 Broyden mixing:
  rms(total) = 0.56816E+00    rms(broyden)= 0.56815E+00
  rms(prec ) = 0.86971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9108
  2.2102  2.2102  1.2352  1.2352  1.2442  1.2442  0.5464  0.5464  1.0322  0.8717
  0.8717  0.2743  0.5347  0.5347  0.6994  0.6060  0.6060  0.6338  0.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -414.16118258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.26422599
  PAW double counting   =      1510.76715490    -1510.94723450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.02660649
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.21645837 eV

  energy without entropy =      -20.21645837  energy(sigma->0) =      -20.21645837


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1647444E-01  (-0.7255299E-03)
 number of electron      28.0000002 magnetization      -1.7698731
 augmentation part       10.0762656 magnetization      -0.5047731

 Broyden mixing:
  rms(total) = 0.57751E+00    rms(broyden)= 0.57751E+00
  rms(prec ) = 0.88264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9600
  2.2245  2.2245  1.3523  1.3523  1.1752  1.2662  1.2662  0.5464  0.5464  1.0585
  0.8688  0.8688  0.2743  0.6930  0.6074  0.6074  0.5334  0.5334  0.6003  0.6003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.49280675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.31699746
  PAW double counting   =      1508.98952007    -1509.24448294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.65639608
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.19998394 eV

  energy without entropy =      -20.19998394  energy(sigma->0) =      -20.19998394


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    61
 total energy-change (2. order) :-0.2144992E-03  (-0.2273151E-04)
 number of electron      28.0000002 magnetization      -1.7672080
 augmentation part       10.0761387 magnetization      -0.5012218

 Broyden mixing:
  rms(total) = 0.57761E+00    rms(broyden)= 0.57761E+00
  rms(prec ) = 0.88270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9173
  2.2202  2.2202  1.3525  1.3525  1.1771  1.2436  1.2436  0.5464  0.5464  1.0656
  0.8716  0.8716  0.2743  0.6898  0.6094  0.6094  0.5339  0.5339  0.5646  0.5646
  0.1728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.47851383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.31846478
  PAW double counting   =      1508.95206632    -1509.20858633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.67081368
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.20019844 eV

  energy without entropy =      -20.20019844  energy(sigma->0) =      -20.20019844


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.5909570E-02  (-0.1356802E-03)
 number of electron      28.0000002 magnetization      -1.8632353
 augmentation part       10.0775575 magnetization      -0.5902823

 Broyden mixing:
  rms(total) = 0.58567E+00    rms(broyden)= 0.58567E+00
  rms(prec ) = 0.89411E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0136
  2.1587  2.1587  1.5521  1.5521  1.3320  1.3320  1.2103  0.5464  0.5464  1.2386
  1.2386  0.2743  1.0023  0.8569  0.8569  0.5349  0.5349  0.7167  0.7167  0.7490
  0.5956  0.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -413.07701314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.33978691
  PAW double counting   =      1508.06278810    -1508.32329739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.08373765
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.19428887 eV

  energy without entropy =      -20.19428887  energy(sigma->0) =      -20.19428887


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3815618E-02  (-0.1819196E-01)
 number of electron      28.0000002 magnetization      -1.7772760
 augmentation part       10.0858752 magnetization      -0.6070665

 Broyden mixing:
  rms(total) = 0.51968E+00    rms(broyden)= 0.51966E+00
  rms(prec ) = 0.79098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9874
  2.1087  2.1087  1.6270  1.6270  1.3772  1.3772  1.2538  1.2821  1.2821  0.5464
  0.5464  0.9506  0.8555  0.8555  0.2743  0.7792  0.7062  0.7062  0.5347  0.5347
  0.5940  0.5940  0.1883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -417.99463138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24097724
  PAW double counting   =      1518.71584652    -1518.76093098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.28655018
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.19810449 eV

  energy without entropy =      -20.19810449  energy(sigma->0) =      -20.19810449


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1518578E-01  (-0.3287044E-02)
 number of electron      28.0000002 magnetization      -1.9525337
 augmentation part       10.0994517 magnetization      -0.8249102

 Broyden mixing:
  rms(total) = 0.54092E+00    rms(broyden)= 0.54091E+00
  rms(prec ) = 0.84469E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0094
  2.1409  2.1409  1.2824  1.2824  1.6453  1.6453  1.1532  1.1532  0.5464  0.5464
  1.2341  1.2341  0.9636  0.9636  0.8900  0.8900  0.2743  0.5348  0.5348  0.6681
  0.6681  0.6288  0.6288  0.5768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -419.83476305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.26928294
  PAW double counting   =      1521.41059928    -1521.67154219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.27405153
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.21329026 eV

  energy without entropy =      -20.21329026  energy(sigma->0) =      -20.21329026


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.22

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.5105895E-02  (-0.5838884E-02)
 number of electron      28.0000002 magnetization      -2.0036543
 augmentation part       10.0600130 magnetization      -0.8764615

 Broyden mixing:
  rms(total) = 0.44827E+00    rms(broyden)= 0.44826E+00
  rms(prec ) = 0.67026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9929
  2.1210  2.1210  1.6398  1.6398  1.2878  1.2878  1.3274  1.3274  0.5464  0.5464
  1.2491  1.2491  0.9649  0.9649  0.8868  0.8868  0.2743  0.5343  0.5343  0.6276
  0.6276  0.5945  0.5945  0.4945  0.4945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.56853215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.19594733
  PAW double counting   =      1526.91482316    -1526.68094249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.95666450
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.20818437 eV

  energy without entropy =      -20.20818437  energy(sigma->0) =      -20.20818437


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.7899208E-01  (-0.2069929E-02)
 number of electron      28.0000002 magnetization      -2.1549684
 augmentation part       10.0658554 magnetization      -1.0151168

 Broyden mixing:
  rms(total) = 0.43376E+00    rms(broyden)= 0.43375E+00
  rms(prec ) = 0.65331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1114
  2.7066  2.7066  1.2959  1.2959  2.0146  2.0146  1.3318  1.3318  0.5464  0.5464
  1.3063  1.3063  1.3247  1.0411  1.0411  0.8001  0.8001  0.2743  0.8139  0.8139
  0.5350  0.5350  0.6694  0.6286  0.6286  0.5873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -420.26526754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.08205764
  PAW double counting   =      1526.21663512    -1525.77167345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.43611251
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.28717645 eV

  energy without entropy =      -20.28717645  energy(sigma->0) =      -20.28717645


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.1846120E+00  (-0.1569765E-01)
 number of electron      28.0000002 magnetization      -2.3318942
 augmentation part        9.9352361 magnetization      -1.0807287

 Broyden mixing:
  rms(total) = 0.25044E+00    rms(broyden)= 0.25017E+00
  rms(prec ) = 0.35857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1675
  3.4713  3.4713  1.2966  1.2966  1.9236  1.9236  1.3266  1.3266  0.5464  0.5464
  1.4014  1.4014  1.3850  1.2945  1.0695  1.0695  0.7566  0.7566  0.2743  0.5350
  0.5350  0.7101  0.6481  0.6481  0.6601  0.6601  0.5891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -418.48392253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.65380428
  PAW double counting   =      1527.45902690    -1526.64292276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.34495863
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.47178845 eV

  energy without entropy =      -20.47178845  energy(sigma->0) =      -20.47178845


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1076578E+00  (-0.5839509E-01)
 number of electron      28.0000002 magnetization      -2.4039868
 augmentation part        9.6784402 magnetization      -1.0238766

 Broyden mixing:
  rms(total) = 0.36218E+00    rms(broyden)= 0.36177E+00
  rms(prec ) = 0.66135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1603
  3.5741  3.5741  1.2968  1.2968  1.8871  1.8871  1.3492  1.3492  1.8755  0.5464
  0.5464  1.3309  1.3309  1.1182  1.1182  0.2743  0.7363  0.7363  0.9320  0.9320
  0.5350  0.5350  0.6062  0.6062  0.6703  0.6703  0.5875  0.5875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -419.62644758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12617691
  PAW double counting   =      1537.82757164    -1535.38436178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.40956977
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.57944629 eV

  energy without entropy =      -20.57944629  energy(sigma->0) =      -20.57944629


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.1280857E-01  (-0.7409949E-02)
 number of electron      28.0000002 magnetization      -2.3893289
 augmentation part        9.6445411 magnetization      -1.0252568

 Broyden mixing:
  rms(total) = 0.44288E+00    rms(broyden)= 0.44286E+00
  rms(prec ) = 0.82657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1502
  3.5523  3.5523  1.2968  1.2968  2.1763  1.8238  1.8238  1.3736  1.3736  0.5464
  0.5464  1.3478  1.3478  0.9369  0.9369  0.9019  0.9019  0.7475  0.7475  0.2743
  0.8146  0.8146  0.5350  0.5350  0.6812  0.6812  0.6085  0.6085  0.5719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.34427957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.07722110
  PAW double counting   =      1542.42524531    -1539.68757119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.95005481
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.59225486 eV

  energy without entropy =      -20.59225486  energy(sigma->0) =      -20.59225486


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1901372E-02  (-0.4812625E-02)
 number of electron      28.0000002 magnetization      -2.1531660
 augmentation part        9.6480352 magnetization      -0.8402620

 Broyden mixing:
  rms(total) = 0.43121E+00    rms(broyden)= 0.43120E+00
  rms(prec ) = 0.80217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1599
  3.3674  3.3674  2.8413  1.2967  1.2967  1.4303  1.4303  1.7841  1.7841  0.5464
  0.5464  1.0286  1.0286  1.3129  1.3129  0.9856  0.9856  0.7990  0.7990  0.2743
  0.7406  0.7406  0.5350  0.5350  0.7970  0.7502  0.6410  0.6410  0.5989  0.5989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -423.85988123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05168819
  PAW double counting   =      1546.84081010    -1544.23473462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.27542023
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.59035349 eV

  energy without entropy =      -20.59035349  energy(sigma->0) =      -20.59035349


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3163981E-01  (-0.1620558E-01)
 number of electron      28.0000002 magnetization      -1.9963468
 augmentation part        9.7795881 magnetization      -0.7494718

 Broyden mixing:
  rms(total) = 0.14663E+00    rms(broyden)= 0.14649E+00
  rms(prec ) = 0.20604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1437
  3.3915  3.3915  1.2967  1.2967  2.0877  1.7979  1.7979  1.4189  1.4189  1.7609
  1.7609  0.5464  0.5464  0.8830  0.8830  0.9256  0.9256  0.9482  0.9482  0.2743
  0.7197  0.7197  0.8303  0.5350  0.5350  0.6536  0.6536  0.6659  0.6272  0.6272
  0.5883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -422.89270986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.09982268
  PAW double counting   =      1540.66433307    -1539.38375904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.99686445
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.62199330 eV

  energy without entropy =      -20.62199330  energy(sigma->0) =      -20.62199330


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.23

 eigenvalue-minimisations  :   101
 total energy-change (2. order) :-0.4662374E-01  (-0.1211176E-01)
 number of electron      28.0000002 magnetization      -2.0631757
 augmentation part        9.8343298 magnetization      -0.8011638

 Broyden mixing:
  rms(total) = 0.73321E-01    rms(broyden)= 0.73200E-01
  rms(prec ) = 0.15320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
  3.4269  3.4269  1.2968  1.2968  2.0071  2.0071  1.8251  1.8251  1.4049  1.4049
  1.6100  0.5464  0.5464  1.1045  1.1045  0.7592  0.7592  1.0105  1.0105  0.2743
  0.7368  0.7368  0.9079  0.5350  0.5350  0.6768  0.6768  0.6992  0.6350  0.6350
  0.5957  0.5957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.08002025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.26830567
  PAW double counting   =      1534.09001104    -1533.58993642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.24416136
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.66861704 eV

  energy without entropy =      -20.66861704  energy(sigma->0) =      -20.66861704


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.25

 eigenvalue-minimisations  :    95
 total energy-change (2. order) : 0.8986067E-02  (-0.1760070E-02)
 number of electron      28.0000002 magnetization      -2.0234891
 augmentation part        9.7714340 magnetization      -0.7218119

 Broyden mixing:
  rms(total) = 0.82180E-01    rms(broyden)= 0.82152E-01
  rms(prec ) = 0.10648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1657
  3.4408  3.4408  2.3893  1.2968  1.2968  1.9588  1.9588  1.4031  1.4031  1.8899
  1.8899  0.5464  0.5464  1.1844  1.1844  0.7813  0.7813  1.0352  1.0352  0.9936
  0.7646  0.7646  0.2743  0.5350  0.5350  0.6573  0.6573  0.6754  0.6754  0.6265
  0.6265  0.5866  0.6331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.54604373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.21105938
  PAW double counting   =      1536.68868665    -1535.80440691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.09611066
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.65963097 eV

  energy without entropy =      -20.65963097  energy(sigma->0) =      -20.65963097


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.3556356E-02  (-0.5407882E-03)
 number of electron      28.0000002 magnetization      -2.0150480
 augmentation part        9.7660647 magnetization      -0.7048382

 Broyden mixing:
  rms(total) = 0.76418E-01    rms(broyden)= 0.76399E-01
  rms(prec ) = 0.97247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1513
  3.4444  3.4444  1.2968  1.2968  2.0150  2.0150  1.4024  1.4024  2.1469  1.9925
  1.9925  0.5464  0.5464  1.2496  1.2496  0.7904  0.7904  1.0392  1.0392  0.9621
  0.7774  0.7774  0.2743  0.5350  0.5350  0.6375  0.6375  0.6743  0.6743  0.6546
  0.6225  0.6225  0.5840  0.4755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.47558564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.21247821
  PAW double counting   =      1536.27530690    -1535.50558590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.05698518
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.66318733 eV

  energy without entropy =      -20.66318733  energy(sigma->0) =      -20.66318733


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    79
 total energy-change (2. order) :-0.4981434E-04  (-0.1844826E-03)
 number of electron      28.0000002 magnetization      -2.0150480
 augmentation part        9.7660647 magnetization      -0.7048382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.23189702
  Ewald energy   TEWEN  =     -1849.99285219
  -Hartree energ DENC   =      -421.52936842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.20924431
  PAW double counting   =      1536.36289889    -1535.61295540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.98024082
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.66323714 eV

  energy without entropy =      -20.66323714  energy(sigma->0) =      -20.66323714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.9323       2 -45.8639       3 -69.3593       4 -69.3593
 
 
 
 E-fermi :   5.9798     XC(G=0): -11.6722     alpha+bet :-10.9685


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4702      1.00000
      2     -12.3194      1.00000
      3      -1.7284      1.00000
      4      -0.0547      1.00000
      5       0.0763      1.00000
      6       1.1898      1.00000
      7       1.2066      1.00000
      8       2.5871      1.00000
      9       2.7767      1.00000
     10       2.9895      1.00000
     11       3.3123      1.00000
     12       3.3559      1.00000
     13       3.4300      1.00000
     14       6.3114      0.00000
     15       6.7620      0.00000
     16       6.8628      0.00000
     17       7.0376      0.00000
     18       7.0885      0.00000
     19       7.2136      0.00000
     20      10.7306      0.00000
     21      15.0118      0.00000
     22      18.8858      0.00000
     23      19.0461      0.00000
     24      21.7651      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.0395      1.00000
      2     -12.9289      1.00000
      3      -2.8839      1.00000
      4      -1.5849      1.00000
      5      -1.2740      1.00000
      6      -0.9867      1.00000
      7      -0.9774      1.00000
      8      -0.3006      1.00000
      9       2.4752      1.00000
     10       2.6181      1.00000
     11       2.8128      1.00000
     12       2.9226      1.00000
     13       3.1429      1.00000
     14       3.9773      1.00000
     15       5.6954      1.00000
     16       6.5142      0.00000
     17       8.0361      0.00000
     18       8.6340      0.00000
     19       9.0743      0.00000
     20       9.9283      0.00000
     21      14.3266      0.00000
     22      18.4609      0.00000
     23      18.5483      0.00000
     24      20.7699      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.925  -0.277   0.025  -0.006   0.168  -0.195   0.067  -0.013
 -0.277  -7.602  -0.142  -0.055  -0.234   0.067  -0.274   0.046
  0.025  -0.142  -7.836  -0.426   0.168  -0.013   0.046  -0.240
 -0.006  -0.055  -0.426  -7.600  -0.017   0.015  -0.010   0.107
  0.168  -0.234   0.168  -0.017  -7.948  -0.037   0.050  -0.050
 -0.195   0.067  -0.013   0.015  -0.037   0.673  -0.027   0.000
  0.067  -0.274   0.046  -0.010   0.050  -0.027   0.705  -0.010
 -0.013   0.046  -0.240   0.107  -0.050   0.000  -0.010   0.678
  0.015  -0.010   0.107  -0.284   0.017   0.002  -0.010  -0.038
 -0.037   0.050  -0.050   0.017  -0.206   0.016  -0.022   0.015
 -0.007   0.012  -0.032   0.068   0.024   0.002  -0.004   0.008
  0.000  -0.001   0.003  -0.006  -0.002  -0.000   0.000  -0.001
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.221   0.227  -0.500   0.335  -0.544  -1.179  -0.022   0.080
  0.227  -3.485   0.921  -0.549   0.917  -0.022  -1.153  -0.137
 -0.500   0.921  -3.498   1.427  -0.647   0.080  -0.137  -1.161
  0.335  -0.549   1.427  -4.589  -0.350  -0.043   0.076  -0.213
 -0.544   0.917  -0.647  -0.350  -3.694   0.086  -0.150   0.097
 -1.179  -0.022   0.080  -0.043   0.086   1.156   0.028  -0.054
 -0.022  -1.153  -0.137   0.076  -0.150   0.028   1.123   0.099
  0.080  -0.137  -1.161  -0.213   0.097  -0.054   0.099   1.120
 -0.043   0.076  -0.213  -0.982   0.072   0.037  -0.061   0.155
  0.086  -0.150   0.097   0.072  -1.109  -0.058   0.097  -0.071
 -0.011   0.020  -0.007  -0.000  -0.012   0.003  -0.005   0.003
  0.001  -0.002   0.002  -0.002  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.214  -0.064   0.134  -0.107   0.126   0.075  -0.018   0.003   0.042   0.063   0.015   0.054   0.000   0.000   0.000   0.000
 -0.064   1.289  -0.247   0.176  -0.211  -0.018   0.097  -0.012  -0.078  -0.106  -0.026  -0.094   0.000   0.000   0.000   0.000
  0.134  -0.247   1.353  -0.361   0.189   0.002  -0.010  -0.067  -0.136   0.032   0.024   0.035   0.000   0.000   0.000   0.000
 -0.107   0.176  -0.361   1.560   0.024   0.037  -0.069  -0.140   0.081   0.058   0.211  -0.043   0.000   0.000   0.000   0.000
  0.126  -0.211   0.189   0.024   1.357   0.055  -0.092   0.026   0.066  -0.054   0.287   0.011   0.000   0.000   0.000   0.000
  0.075  -0.018   0.002   0.037   0.055   0.244  -0.000  -0.002   0.011   0.050  -0.153   0.055   0.000   0.000   0.000   0.000
 -0.018   0.097  -0.010  -0.069  -0.092  -0.000   0.244  -0.027  -0.039  -0.069   0.265  -0.095   0.000   0.000   0.000   0.000
  0.003  -0.012  -0.067  -0.140   0.026  -0.002  -0.027   0.102  -0.097   0.001  -0.158   0.049   0.000   0.000   0.000   0.000
  0.042  -0.078  -0.136   0.081   0.066   0.011  -0.039  -0.097   0.193   0.014   0.159  -0.032   0.000   0.000   0.000   0.000
  0.063  -0.106   0.032   0.058  -0.054   0.050  -0.069   0.001   0.014   0.055  -0.090   0.047   0.000   0.000   0.000   0.000
  0.015  -0.026   0.024   0.211   0.287  -0.153   0.265  -0.158   0.159  -0.090   1.164  -0.379   0.000   0.000   0.000   0.000
  0.054  -0.094   0.035  -0.043   0.011   0.055  -0.095   0.049  -0.032   0.047  -0.379   0.302   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.054   0.018  -0.010  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.018   0.086  -0.042   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.010  -0.042   0.037  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.011   0.006  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.006  -0.004   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.713   0.095  -0.104   0.065  -0.157  -0.202  -0.036   0.021   0.002  -0.006   0.011   0.007   0.000   0.000   0.000   0.000
  0.095   0.602   0.220  -0.087   0.250  -0.036  -0.160  -0.003   0.019  -0.009  -0.020  -0.012   0.000   0.000   0.000   0.000
 -0.104   0.220   0.642   0.382  -0.167   0.021  -0.007  -0.155  -0.013   0.035  -0.059  -0.024   0.000   0.000   0.000   0.000
  0.065  -0.087   0.382   0.381  -0.054   0.002   0.016  -0.009  -0.185  -0.016  -0.161   0.012   0.000   0.000   0.000   0.000
 -0.157   0.250  -0.167  -0.054   0.644  -0.000  -0.017   0.040  -0.023  -0.142  -0.290  -0.027   0.000   0.000   0.000   0.000
 -0.202  -0.036   0.021   0.002  -0.000   0.025   0.020  -0.003  -0.008  -0.010   0.015  -0.012   0.000   0.000   0.000   0.000
 -0.036  -0.160  -0.007   0.016  -0.017   0.020   0.001   0.002   0.012   0.019  -0.026   0.020   0.000   0.000   0.000   0.000
  0.021  -0.003  -0.155  -0.009   0.040  -0.003   0.002   0.008   0.028  -0.005  -0.013  -0.016   0.000   0.000   0.000   0.000
  0.002   0.019  -0.013  -0.185  -0.023  -0.008   0.012   0.028  -0.027  -0.017   0.011   0.022   0.000   0.000   0.000   0.000
 -0.006  -0.009   0.035  -0.016  -0.142  -0.010   0.019  -0.005  -0.017   0.001  -0.011  -0.002   0.000   0.000   0.000   0.000
  0.011  -0.020  -0.059  -0.161  -0.290   0.015  -0.026  -0.013   0.011  -0.011  -0.328   0.033   0.000   0.000   0.000   0.000
  0.007  -0.012  -0.024   0.012  -0.027  -0.012   0.020  -0.016   0.022  -0.002   0.033  -0.055   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.008  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.008  -0.004   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.004  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.416   0.151   6.224   6.790
  2        0.439   0.153   6.010   6.602
  3        1.504   3.566   0.000   5.070
  4        1.504   3.566   0.000   5.070
------------------------------------------------
tot        3.863   7.435  12.234  23.532
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.108   0.012   2.930   2.833
  2       -0.155  -0.006  -3.669  -3.830
  3       -0.080  -0.266   0.000  -0.346
  4       -0.080  -0.266   0.000  -0.346
------------------------------------------------
tot       -0.424  -0.525  -0.739  -1.688
 
    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.14: real time    0.14
    STRESS:  cpu time    0.41: real time    0.41
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   146.23190   146.23190   146.23190
  Ewald    -626.14800  -617.14751  -606.69744    -8.21582    14.28808   -16.70961
  Hartree   135.71732   140.49647   144.54395    -3.74113     6.50614    -7.58274
  E(xc)    -141.02865  -141.01781  -140.77920     0.12097    -0.21041    -0.21437
  Local      84.82714    73.81709    62.77574    13.37924   -23.26750    18.94385
  n-local  -105.31031  -109.78949  -107.43844     0.06965    -0.13264     1.82830
  augment    91.84847    93.15611    91.26319    -0.52659     0.92686     0.50252
  Kinetic   413.20389   417.84073   411.03536    -0.23669     0.41147     1.86272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65849     3.58748     0.93529     0.84982    -1.47789    -1.36917
  in kB     -25.15548   137.04889    35.72997    32.46476   -56.45832   -52.30520
  external pressure =       49.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       41.94
      direct lattice vectors                 reciprocal lattice vectors
    -2.659783000  0.000000000 -1.529434000    -0.282546461  0.195172060 -0.162470382
     0.929318000  2.561842000  1.461340000     0.000000000  0.390344135  0.000000000
     2.659783000  0.000000000 -4.625534000     0.093424060  0.058787313 -0.162470382

  length of vectors
     3.068161333  3.092277635  5.335729603     0.379896381  0.390344135  0.196419520


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E-13 -.406E-15 -.198E-13   0.000E+00 -.711E-14 0.000E+00   -.339E-20 0.000E+00 -.169E-20   0.449E-12 -.457E-12 0.109E-11
   -.520E-12 -.105E-11 0.596E-12   0.284E-13 0.284E-13 0.114E-12   -.136E-19 0.000E+00 -.339E-20   0.157E-11 0.735E-12 -.106E-11
   0.104E+01 -.111E+02 -.180E+01   -.196E+01 0.182E+02 0.340E+01   0.735E+00 -.911E+01 -.128E+01   0.219E+00 0.371E+00 -.380E+00
   -.104E+01 0.111E+02 0.180E+01   0.196E+01 -.182E+02 -.340E+01   -.735E+00 0.911E+01 0.128E+01   -.219E+00 -.371E+00 0.380E+00
 -----------------------------------------------------------------------------------------------
   -.199E-11 0.481E-12 0.834E-12   -.666E-15 0.000E+00 0.444E-15   0.000E+00 0.000E+00 -.444E-15   0.237E-11 0.129E-11 0.266E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.000000
      0.00000      0.00000     -3.07748        -0.000000      0.000000     -0.000000
      1.80837      1.16785     -3.14487         0.033522     -1.611234     -0.058296
     -0.87905      1.39400     -1.54876        -0.033522      1.611234      0.058296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.66323714 eV

  energy  without entropy=      -20.66323714  energy(sigma->0) =      -20.66323714
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.02
     LOOP+:  cpu time   10.77: real time   10.86


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.8908655E+00  (-0.9823644E+01)
 number of electron      28.0000014 magnetization      -2.0010740
 augmentation part       10.1616305 magnetization      -0.8829157

 Broyden mixing:
  rms(total) = 0.63064E+00    rms(broyden)= 0.63012E+00
  rms(prec ) = 0.97685E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -417.49004521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.51949386
  PAW double counting   =      1536.74670120    -1536.00120779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -45.98252822
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.55405286 eV

  energy without entropy =      -21.55405286  energy(sigma->0) =      -21.55405286


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3253336E+00  (-0.3115397E+00)
 number of electron      28.0000014 magnetization      -2.0002445
 augmentation part        9.8448949 magnetization      -0.8573258

 Broyden mixing:
  rms(total) = 0.36215E+00    rms(broyden)= 0.36206E+00
  rms(prec ) = 0.59147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7257
  0.7257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -432.49222612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62964953
  PAW double counting   =      1549.49713597    -1550.23915141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -30.27766052
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.22871925 eV

  energy without entropy =      -21.22871925  energy(sigma->0) =      -21.22871925


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1263449E-01  (-0.5766704E-01)
 number of electron      28.0000014 magnetization      -1.9997306
 augmentation part        9.9214441 magnetization      -0.8603999

 Broyden mixing:
  rms(total) = 0.23523E+00    rms(broyden)= 0.23518E+00
  rms(prec ) = 0.41207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8929
  0.5276  1.2583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -435.61572337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.64968321
  PAW double counting   =      1545.68752707    -1545.88619713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.70490784
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.21608476 eV

  energy without entropy =      -21.21608476  energy(sigma->0) =      -21.21608476


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.5134872E-01  (-0.1362149E-01)
 number of electron      28.0000014 magnetization      -1.9999209
 augmentation part        9.8251467 magnetization      -0.8040615

 Broyden mixing:
  rms(total) = 0.95489E-01    rms(broyden)= 0.95418E-01
  rms(prec ) = 0.14226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9351
  1.6529  0.7003  0.4521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -438.76384892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.92683339
  PAW double counting   =      1541.69045595    -1541.51533753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.15637222
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16473604 eV

  energy without entropy =      -21.16473604  energy(sigma->0) =      -21.16473604


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.22

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.1923476E-02  (-0.1455815E-02)
 number of electron      28.0000014 magnetization      -2.0000575
 augmentation part        9.8233097 magnetization      -0.7924966

 Broyden mixing:
  rms(total) = 0.46742E-01    rms(broyden)= 0.46727E-01
  rms(prec ) = 0.69166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0734
  1.9156  0.4453  0.7439  1.1889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -438.04208989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.90599187
  PAW double counting   =      1537.10490434    -1536.71966206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.06549012
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16281256 eV

  energy without entropy =      -21.16281256  energy(sigma->0) =      -21.16281256


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.2196347E-02  (-0.1353348E-02)
 number of electron      28.0000014 magnetization      -2.0000213
 augmentation part        9.8226628 magnetization      -0.7793457

 Broyden mixing:
  rms(total) = 0.29083E-01    rms(broyden)= 0.29056E-01
  rms(prec ) = 0.46316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0787
  2.1765  0.4649  0.6568  1.0806  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -437.21999350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.95149196
  PAW double counting   =      1531.06848270    -1530.31087754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.30764583
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16500891 eV

  energy without entropy =      -21.16500891  energy(sigma->0) =      -21.16500891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    89
 total energy-change (2. order) :-0.5438001E-03  (-0.1798689E-03)
 number of electron      28.0000014 magnetization      -1.9999923
 augmentation part        9.8245468 magnetization      -0.7714949

 Broyden mixing:
  rms(total) = 0.18355E-01    rms(broyden)= 0.18343E-01
  rms(prec ) = 0.27646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0733
  2.3437  1.3474  0.4652  0.8950  0.6943  0.6943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -437.32316314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.98015021
  PAW double counting   =      1530.52398747    -1529.80215731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19790324
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16555271 eV

  energy without entropy =      -21.16555271  energy(sigma->0) =      -21.16555271


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1373420E-02  (-0.7773703E-04)
 number of electron      28.0000014 magnetization      -1.9999988
 augmentation part        9.8203636 magnetization      -0.7651374

 Broyden mixing:
  rms(total) = 0.13872E-01    rms(broyden)= 0.13856E-01
  rms(prec ) = 0.21785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  2.4494  2.4494  1.0841  0.4624  0.8581  0.6945  0.6945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -437.33337654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.98734998
  PAW double counting   =      1529.62682090    -1529.00388808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.09736570
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16692613 eV

  energy without entropy =      -21.16692613  energy(sigma->0) =      -21.16692613


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1706416E-02  (-0.1706939E-03)
 number of electron      28.0000014 magnetization      -2.0000029
 augmentation part        9.8123545 magnetization      -0.7562125

 Broyden mixing:
  rms(total) = 0.10924E-01    rms(broyden)= 0.10865E-01
  rms(prec ) = 0.15305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3850
  4.3469  2.3555  1.0113  0.9078  0.4622  0.6792  0.6792  0.6376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.97275277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.98113525
  PAW double counting   =      1528.27075190    -1527.78163538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.31966485
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16863255 eV

  energy without entropy =      -21.16863255  energy(sigma->0) =      -21.16863255


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.6794448E-03  (-0.1048403E-03)
 number of electron      28.0000014 magnetization      -2.0000071
 augmentation part        9.8119086 magnetization      -0.7493004

 Broyden mixing:
  rms(total) = 0.69295E-02    rms(broyden)= 0.68810E-02
  rms(prec ) = 0.92928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5458
  5.8536  2.3384  1.1733  1.1733  0.4623  0.7256  0.7256  0.8115  0.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.76567134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.99088618
  PAW double counting   =      1527.54576461    -1527.09942459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.49440014
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.16931199 eV

  energy without entropy =      -21.16931199  energy(sigma->0) =      -21.16931199


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.8510158E-03  (-0.1477709E-03)
 number of electron      28.0000014 magnetization      -1.9999997
 augmentation part        9.8089926 magnetization      -0.7401676

 Broyden mixing:
  rms(total) = 0.53187E-02    rms(broyden)= 0.51897E-02
  rms(prec ) = 0.67922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  7.2120  2.3106  1.9521  1.0224  1.0224  0.4623  0.7223  0.7223  0.7449  0.6480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.48640002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.99782221
  PAW double counting   =      1526.89520973    -1526.48575659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.74457165
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.17016301 eV

  energy without entropy =      -21.17016301  energy(sigma->0) =      -21.17016301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    71
 total energy-change (2. order) :-0.5481647E-03  (-0.7216778E-04)
 number of electron      28.0000014 magnetization      -1.9999996
 augmentation part        9.8081659 magnetization      -0.7359099

 Broyden mixing:
  rms(total) = 0.49755E-02    rms(broyden)= 0.48720E-02
  rms(prec ) = 0.64756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8050
  8.4096  2.5616  2.5616  1.0961  1.0961  0.4624  0.8928  0.7379  0.7379  0.6791
  0.6193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.39332035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.00374148
  PAW double counting   =      1526.73080612    -1526.34210150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.82337022
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.17071117 eV

  energy without entropy =      -21.17071117  energy(sigma->0) =      -21.17071117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    59
 total energy-change (2. order) :-0.3619442E-03  (-0.2658079E-04)
 number of electron      28.0000014 magnetization      -2.0000003
 augmentation part        9.8079802 magnetization      -0.7359295

 Broyden mixing:
  rms(total) = 0.48487E-02    rms(broyden)= 0.47928E-02
  rms(prec ) = 0.65617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8157
  9.1465  2.8972  2.5724  1.1424  1.1424  0.9756  0.4623  0.7028  0.7028  0.7722
  0.6363  0.6363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.39690780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.00442570
  PAW double counting   =      1526.79726082    -1526.41411539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.81526975
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.17107312 eV

  energy without entropy =      -21.17107312  energy(sigma->0) =      -21.17107312


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    51
 total energy-change (2. order) :-0.9109386E-04  (-0.4906415E-05)
 number of electron      28.0000014 magnetization      -2.0000003
 augmentation part        9.8079802 magnetization      -0.7359295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.80680484
  Ewald energy   TEWEN  =     -1818.80141101
  -Hartree energ DENC   =      -436.39639549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.00400259
  PAW double counting   =      1526.79777696    -1526.41293937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.81714221
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.17116421 eV

  energy without entropy =      -21.17116421  energy(sigma->0) =      -21.17116421


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.3517       2 -46.3280       3 -69.6612       4 -69.6612
 
 
 
 E-fermi :   4.9446     XC(G=0): -11.4068     alpha+bet :-10.4865


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6110      1.00000
      2     -12.5852      1.00000
      3      -1.9224      1.00000
      4      -0.2036      1.00000
      5      -0.0401      1.00000
      6       0.6755      1.00000
      7       0.7493      1.00000
      8       2.0088      1.00000
      9       2.3336      1.00000
     10       2.4853      1.00000
     11       2.8532      1.00000
     12       2.9685      1.00000
     13       3.3462      1.00000
     14       5.6561      0.00000
     15       6.2002      0.00000
     16       6.3567      0.00000
     17       6.5981      0.00000
     18       6.7586      0.00000
     19       6.8704      0.00000
     20      10.2457      0.00000
     21      13.8343      0.00000
     22      18.5950      0.00000
     23      18.8991      0.00000
     24      20.9662      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.2044      1.00000
      2     -13.2203      1.00000
      3      -3.1602      1.00000
      4      -1.9274      1.00000
      5      -1.6750      1.00000
      6      -1.4658      1.00000
      7      -1.4086      1.00000
      8      -0.6834      1.00000
      9       2.0632      1.00000
     10       2.1755      1.00000
     11       2.4899      1.00000
     12       2.6653      1.00000
     13       3.1292      1.00000
     14       3.6762      1.00000
     15       4.6706      1.00000
     16       6.0430      0.00000
     17       7.9190      0.00000
     18       8.1094      0.00000
     19       8.8347      0.00000
     20       9.5475      0.00000
     21      13.2625      0.00000
     22      17.9024      0.00000
     23      18.5515      0.00000
     24      20.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.255  -0.279   0.053   0.109   0.154  -0.106   0.068  -0.021
 -0.279  -7.930  -0.043  -0.158  -0.296   0.068  -0.184   0.025
  0.053  -0.043  -8.143  -0.435   0.332  -0.021   0.025  -0.148
  0.109  -0.158  -0.435  -8.021  -0.047  -0.013   0.015   0.105
  0.154  -0.296   0.332  -0.047  -8.107  -0.036   0.069  -0.094
 -0.106   0.068  -0.021  -0.013  -0.036   0.644  -0.028   0.003
  0.068  -0.184   0.025   0.015   0.069  -0.028   0.677  -0.001
 -0.021   0.025  -0.148   0.105  -0.094   0.003  -0.001   0.652
 -0.013   0.015   0.105  -0.159   0.024   0.012  -0.019  -0.040
 -0.036   0.069  -0.094   0.024  -0.158   0.014  -0.026   0.029
  0.008  -0.014  -0.013   0.068   0.056  -0.001   0.002   0.004
 -0.001   0.002   0.001  -0.006  -0.005   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.157   0.231  -0.454   0.187  -0.588  -1.165  -0.024   0.067
  0.231  -3.426   0.804  -0.315   1.014  -0.024  -1.137  -0.123
 -0.454   0.804  -3.881   1.271  -0.906   0.067  -0.123  -1.061
  0.187  -0.315   1.271  -4.596  -0.234  -0.028   0.044  -0.191
 -0.588   1.014  -0.906  -0.234  -4.346   0.092  -0.157   0.126
 -1.165  -0.024   0.067  -0.028   0.092   1.167   0.029  -0.050
 -0.024  -1.137  -0.123   0.044  -0.157   0.029   1.134   0.086
  0.067  -0.123  -1.061  -0.191   0.126  -0.050   0.086   1.087
 -0.028   0.044  -0.191  -0.933   0.053   0.019  -0.034   0.138
  0.092  -0.157   0.126   0.053  -0.983  -0.063   0.110  -0.101
 -0.008   0.014   0.003  -0.006  -0.001   0.001  -0.002   0.001
  0.000  -0.001  -0.000  -0.002  -0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.158  -0.066   0.136  -0.066   0.139  -0.001  -0.056   0.006   0.067   0.048   0.010   0.073   0.000   0.000   0.000   0.000
 -0.066   1.235  -0.222   0.125  -0.251  -0.056   0.064   0.019  -0.096  -0.101  -0.017  -0.127   0.000   0.000   0.000   0.000
  0.136  -0.222   1.371  -0.326   0.269   0.005   0.020  -0.067  -0.158   0.058  -0.017   0.049   0.000   0.000   0.000   0.000
 -0.066   0.125  -0.326   1.506   0.028   0.061  -0.087  -0.161   0.089   0.065   0.307  -0.046   0.000   0.000   0.000   0.000
  0.139  -0.251   0.269   0.028   1.496   0.042  -0.089   0.054   0.072  -0.030   0.327   0.031   0.000   0.000   0.000   0.000
 -0.001  -0.056   0.005   0.061   0.042   0.192  -0.024   0.007   0.036   0.026  -0.154   0.059   0.000   0.000   0.000   0.000
 -0.056   0.064   0.020  -0.087  -0.089  -0.024   0.220   0.009  -0.048  -0.057   0.268  -0.103   0.000   0.000   0.000   0.000
  0.006   0.019  -0.067  -0.161   0.054   0.007   0.009   0.104  -0.080   0.003  -0.116   0.028   0.000   0.000   0.000   0.000
  0.067  -0.096  -0.158   0.089   0.072   0.036  -0.048  -0.080   0.166  -0.002   0.111   0.004   0.000   0.000   0.000   0.000
  0.048  -0.101   0.058   0.065  -0.030   0.026  -0.057   0.003  -0.002   0.052  -0.071   0.053   0.000   0.000   0.000   0.000
  0.010  -0.017  -0.017   0.307   0.327  -0.154   0.268  -0.116   0.111  -0.071   1.129  -0.360   0.000   0.000   0.000   0.000
  0.073  -0.127   0.049  -0.046   0.031   0.059  -0.103   0.028   0.004   0.053  -0.360   0.265   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.055   0.034  -0.019  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.034   0.099  -0.056  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.019  -0.056   0.034   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.011   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.006  -0.004  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.775   0.102  -0.107   0.013  -0.157  -0.207  -0.039   0.009  -0.002   0.003   0.047   0.020   0.000   0.000   0.000   0.000
  0.102   0.656   0.176  -0.029   0.279  -0.039  -0.161  -0.008   0.008  -0.010  -0.082  -0.035   0.000   0.000   0.000   0.000
 -0.107   0.176   0.606   0.360  -0.252   0.012  -0.011  -0.167  -0.028   0.045  -0.007  -0.011   0.000   0.000   0.000   0.000
  0.013  -0.029   0.360   0.421  -0.043  -0.001   0.008  -0.025  -0.194  -0.023  -0.206   0.018   0.000   0.000   0.000   0.000
 -0.157   0.279  -0.252  -0.043   0.506   0.006  -0.017   0.049  -0.028  -0.160  -0.251   0.001   0.000   0.000   0.000   0.000
 -0.207  -0.039   0.012  -0.001   0.006   0.028   0.020   0.003  -0.011  -0.013   0.003  -0.013   0.000   0.000   0.000   0.000
 -0.039  -0.161  -0.011   0.008  -0.017   0.020   0.005  -0.002   0.022   0.020  -0.005   0.023   0.000   0.000   0.000   0.000
  0.009  -0.008  -0.167  -0.025   0.049   0.003  -0.002   0.010   0.038  -0.013  -0.013  -0.016   0.000   0.000   0.000   0.000
 -0.002   0.008  -0.028  -0.194  -0.028  -0.011   0.022   0.038  -0.031  -0.020  -0.020   0.019   0.000   0.000   0.000   0.000
  0.003  -0.010   0.045  -0.023  -0.160  -0.013   0.020  -0.013  -0.020  -0.003  -0.046  -0.005   0.000   0.000   0.000   0.000
  0.047  -0.082  -0.007  -0.206  -0.251   0.003  -0.005  -0.013  -0.020  -0.046  -0.271   0.061   0.000   0.000   0.000   0.000
  0.020  -0.035  -0.011   0.018   0.001  -0.013   0.023  -0.016   0.019  -0.005   0.061  -0.050   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.008   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.009  -0.005   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.005   0.003  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.401   0.160   6.232   6.792
  2        0.411   0.150   6.015   6.576
  3        1.488   3.558   0.000   5.047
  4        1.488   3.558   0.000   5.047
------------------------------------------------
tot        3.788   7.427  12.246  23.461
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.092   0.012   2.919   2.839
  2       -0.129  -0.006  -3.684  -3.818
  3       -0.061  -0.303   0.000  -0.363
  4       -0.061  -0.303   0.000  -0.363
------------------------------------------------
tot       -0.342  -0.599  -0.764  -1.705
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.40: real time    0.40
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   139.80680   139.80680   139.80680
  Ewald    -621.78263  -609.68852  -587.33097    -8.15028    14.17410   -29.59668
  Hartree   137.92755   145.40661   153.16925    -3.57887     6.22397   -13.09377
  E(xc)    -140.77427  -140.88755  -140.37185     0.17937    -0.31194    -0.34571
  Local      84.69278    66.80277    44.12457    13.64153   -23.72361    34.85119
  n-local  -105.46338  -111.35427  -107.54267     0.39839    -0.70444     1.78623
  augment    92.28492    95.01728    90.97186    -0.86341     1.51303     1.12799
  Kinetic   411.69640   415.89302   406.88828    -0.89553     1.55742     4.13053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.61188     0.99616    -0.28468     0.73114    -1.27149    -1.14017
  in kB     -58.87159    36.38309   -10.39738    26.70367   -46.43941   -41.64302
  external pressure =      -10.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       43.87
      direct lattice vectors                 reciprocal lattice vectors
    -2.613403831  0.000000016 -1.502764970    -0.289439863  0.187151994 -0.162085725
     0.924063510  2.656163702  1.416815192    -0.003758299  0.374304004  0.006535925
     2.715041719  0.109708085 -4.721632440     0.090992952  0.052751700 -0.158242528

  length of vectors
     3.014661198  3.149041802  5.447687610     0.380884609  0.374379928  0.190008307


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E-14 0.328E-14 -.177E-13   -.426E-13 0.142E-13 0.000E+00   0.000E+00 0.212E-21 0.339E-20   -.583E-15 -.119E-13 0.697E-14
   -.560E-12 -.665E-12 0.650E-12   0.000E+00 0.000E+00 0.000E+00   -.529E-21 0.268E-21 -.529E-22   0.324E-13 -.385E-14 -.340E-14
   -.233E+00 -.244E+02 0.405E+00   0.101E+00 0.324E+02 -.175E+00   0.169E-01 -.977E+01 -.294E-01   -.155E-01 -.260E-01 0.269E-01
   0.233E+00 0.244E+02 -.405E+00   -.101E+00 -.324E+02 0.175E+00   -.169E-01 0.977E+01 0.294E-01   0.155E-01 0.260E-01 -.269E-01
 -----------------------------------------------------------------------------------------------
   -.564E-12 -.110E-11 0.933E-12   -.150E-13 0.000E+00 -.416E-15   0.111E-15 -.178E-14 0.000E+00   0.309E-13 -.102E-13 -.486E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.05082      0.05485     -3.11220         0.000000      0.000000      0.000000
      1.85876      1.21194     -3.23251        -0.130433     -1.835111      0.226832
     -0.83306      1.55393     -1.57507         0.130433      1.835111     -0.226832
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.17116421 eV

  energy  without entropy=      -21.17116421  energy(sigma->0) =      -21.17116421
 
 d Force = 0.2789128E+00[ 0.296E+00, 0.261E+00]  d Energy = 0.5079271E+00-0.229E+00
 d Force =-0.4108954E+01[-0.525E+01,-0.297E+01]  d Ewald  =-0.3119144E+02 0.271E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.507927  1 .order   -0.485747   -0.537244   -0.434250
  (g-gl).g = 0.537E+00      g.g   = 0.537E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.251E+00   g(Stress)= 0.286E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   5.21630) maximal distance =0.31092083
 next E    =   -22.064449   (d E  =  -1.40121)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    3.60: real time    3.60


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2299187E+01  (-0.8069810E+02)
 number of electron      28.0000008 magnetization      -2.0000005
 augmentation part       10.5976634 magnetization      -0.8501856

 Broyden mixing:
  rms(total) = 0.15893E+01    rms(broyden)= 0.15875E+01
  rms(prec ) = 0.23434E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -439.24165282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.21636014
  PAW double counting   =      1526.80930958    -1526.42390727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.74474256
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.47025972 eV

  energy without entropy =      -23.47025972  energy(sigma->0) =      -23.47025972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5482777E+00  (-0.3377369E+01)
 number of electron      28.0000007 magnetization      -1.9982311
 augmentation part        9.6187260 magnetization      -1.0059735

 Broyden mixing:
  rms(total) = 0.95538E+00    rms(broyden)= 0.95505E+00
  rms(prec ) = 0.14968E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -470.21939540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.99191800
  PAW double counting   =      1562.99031182    -1567.26107907
  entropy T*S    EENTRO =        -0.00030216
  eigenvalues    EBANDS =       -68.33780838
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92198199 eV

  energy without entropy =      -22.92167982  energy(sigma->0) =      -22.92183091


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.6389562E+00  (-0.3191621E+00)
 number of electron      28.0000008 magnetization      -1.9997581
 augmentation part        9.8860214 magnetization      -0.8816860

 Broyden mixing:
  rms(total) = 0.48301E+00    rms(broyden)= 0.48276E+00
  rms(prec ) = 0.71285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9641
  0.5895  1.3387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -477.97751303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60449910
  PAW double counting   =      1554.15009978    -1555.77155973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.20292513
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.28302580 eV

  energy without entropy =      -22.28302580  energy(sigma->0) =      -22.28302580


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.8534175E-01  (-0.7771845E-01)
 number of electron      28.0000008 magnetization      -1.9996975
 augmentation part        9.7934708 magnetization      -0.7329941

 Broyden mixing:
  rms(total) = 0.32709E+00    rms(broyden)= 0.32681E+00
  rms(prec ) = 0.56509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9541
  1.5465  0.6580  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -488.56239525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.36105896
  PAW double counting   =      1544.01941183    -1545.14418110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -53.78595170
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.19768405 eV

  energy without entropy =      -22.19768405  energy(sigma->0) =      -22.19768405


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.22

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.9431002E-01  (-0.1805053E-01)
 number of electron      28.0000008 magnetization      -1.9997798
 augmentation part        9.7389451 magnetization      -0.7507239

 Broyden mixing:
  rms(total) = 0.15862E+00    rms(broyden)= 0.15855E+00
  rms(prec ) = 0.24759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9438
  1.8774  0.7202  0.7202  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -487.60090433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10470975
  PAW double counting   =      1538.55263222    -1539.52795409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -54.54623078
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.10337403 eV

  energy without entropy =      -22.10337403  energy(sigma->0) =      -22.10337403


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4788741E-02  (-0.1096338E-01)
 number of electron      28.0000008 magnetization      -2.0001141
 augmentation part        9.6889670 magnetization      -0.7608516

 Broyden mixing:
  rms(total) = 0.10880E+00    rms(broyden)= 0.10863E+00
  rms(prec ) = 0.17112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0107
  2.1027  0.9244  0.6926  0.6926  0.6412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -485.34857460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.08001011
  PAW double counting   =      1527.43926859    -1527.74026144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.45297863
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.10816277 eV

  energy without entropy =      -22.10816277  energy(sigma->0) =      -22.10816277


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1454314E-01  (-0.4161694E-02)
 number of electron      28.0000008 magnetization      -2.0000477
 augmentation part        9.7180465 magnetization      -0.7095957

 Broyden mixing:
  rms(total) = 0.60054E-01    rms(broyden)= 0.59827E-01
  rms(prec ) = 0.85669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0683
  2.2981  1.4722  0.6904  0.6904  0.7022  0.5562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -485.29129587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.25207288
  PAW double counting   =      1521.23948107    -1521.30010679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.93723042
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.12270591 eV

  energy without entropy =      -22.12270591  energy(sigma->0) =      -22.12270591


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1479473E-01  (-0.8381377E-03)
 number of electron      28.0000008 magnetization      -1.9999826
 augmentation part        9.7047529 magnetization      -0.6994332

 Broyden mixing:
  rms(total) = 0.50829E-01    rms(broyden)= 0.50664E-01
  rms(prec ) = 0.68878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1329
  2.1917  2.0040  1.1106  0.6403  0.6403  0.7502  0.5936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -485.20008124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.26219792
  PAW double counting   =      1519.27288375    -1519.39068103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.99619325
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.13750064 eV

  energy without entropy =      -22.13750064  energy(sigma->0) =      -22.13750064


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.2333433E-01  (-0.1078382E-02)
 number of electron      28.0000008 magnetization      -1.9999923
 augmentation part        9.6915870 magnetization      -0.6714968

 Broyden mixing:
  rms(total) = 0.46086E-01    rms(broyden)= 0.45609E-01
  rms(prec ) = 0.60178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1874
  2.5776  2.5776  1.1150  0.8118  0.6402  0.6402  0.5685  0.5685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -485.00227465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.31190470
  PAW double counting   =      1517.28437629    -1517.56863944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.10057509
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.16083498 eV

  energy without entropy =      -22.16083498  energy(sigma->0) =      -22.16083498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.1523594E-01  (-0.6926887E-03)
 number of electron      28.0000008 magnetization      -2.0000377
 augmentation part        9.6897831 magnetization      -0.6556875

 Broyden mixing:
  rms(total) = 0.43315E-01    rms(broyden)= 0.43004E-01
  rms(prec ) = 0.54844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2105
  2.3572  2.3572  1.4245  1.4245  0.6823  0.6823  0.7056  0.6303  0.6303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -484.56036462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.33218633
  PAW double counting   =      1515.84440072    -1516.17675575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.52991080
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.17607092 eV

  energy without entropy =      -22.17607092  energy(sigma->0) =      -22.17607092


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    95
 total energy-change (2. order) :-0.2015828E-01  (-0.9600742E-03)
 number of electron      28.0000008 magnetization      -2.0000370
 augmentation part        9.6826140 magnetization      -0.6409934

 Broyden mixing:
  rms(total) = 0.45337E-01    rms(broyden)= 0.44913E-01
  rms(prec ) = 0.58574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2048
  2.3433  2.3433  2.1345  1.4454  0.6744  0.6744  0.6904  0.6791  0.6791  0.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -483.97338257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.31861614
  PAW double counting   =      1515.59301954    -1515.97599741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -59.07285811
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.19622920 eV

  energy without entropy =      -22.19622920  energy(sigma->0) =      -22.19622920


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    77
 total energy-change (2. order) :-0.1063389E-01  (-0.3323709E-03)
 number of electron      28.0000008 magnetization      -2.0000276
 augmentation part        9.6788313 magnetization      -0.6317442

 Broyden mixing:
  rms(total) = 0.44299E-01    rms(broyden)= 0.44131E-01
  rms(prec ) = 0.57811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4628
  3.8599  3.8599  2.2980  1.2542  0.8830  0.8830  0.6299  0.6299  0.6271  0.5827
  0.5827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -483.83301826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.33369209
  PAW double counting   =      1515.36609654    -1515.76003054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -59.22797612
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.20686309 eV

  energy without entropy =      -22.20686309  energy(sigma->0) =      -22.20686309


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1574527E-01  (-0.6630078E-03)
 number of electron      28.0000007 magnetization      -2.0000322
 augmentation part        9.6744333 magnetization      -0.6169183

 Broyden mixing:
  rms(total) = 0.44184E-01    rms(broyden)= 0.43895E-01
  rms(prec ) = 0.56465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4055
  3.2259  3.2259  2.1775  2.2923  1.0880  1.0245  0.7689  0.6440  0.6440  0.6177
  0.5783  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -483.73012918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.35145865
  PAW double counting   =      1515.42286504    -1515.86110408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -59.32007200
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.22260836 eV

  energy without entropy =      -22.22260836  energy(sigma->0) =      -22.22260836


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.1897104E-01  (-0.3961372E-03)
 number of electron      28.0000008 magnetization      -2.0000456
 augmentation part        9.6794359 magnetization      -0.6323190

 Broyden mixing:
  rms(total) = 0.45246E-01    rms(broyden)= 0.45109E-01
  rms(prec ) = 0.57863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2335
  8.9442  8.9442  2.3120  1.7417  1.2193  1.2193  0.8648  0.6540  0.6540  0.6882
  0.6113  0.5912  0.5912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -483.95054058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.33181979
  PAW double counting   =      1515.72108009    -1516.13888796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -59.08148187
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.20363732 eV

  energy without entropy =      -22.20363732  energy(sigma->0) =      -22.20363732


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9555814E-02  (-0.3132062E-01)
 number of electron      28.0000006 magnetization      -1.9999814
 augmentation part        9.6731022 magnetization      -0.5497775

 Broyden mixing:
  rms(total) = 0.11067E+00    rms(broyden)= 0.10680E+00
  rms(prec ) = 0.12911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4389
  3.0517  3.0517  2.5542  2.5542  1.8546  1.2344  1.2344  0.6533  0.6533  0.7253
  0.7253  0.6350  0.6085  0.6085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -481.66816686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63919690
  PAW double counting   =      1511.49027544    -1511.55853011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -62.03034171
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21319314 eV

  energy without entropy =      -22.21319314  energy(sigma->0) =      -22.21319314


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.9084206E-01  (-0.6352094E-01)
 number of electron      28.0000008 magnetization      -1.9999959
 augmentation part        9.6954325 magnetization      -0.6760376

 Broyden mixing:
  rms(total) = 0.55689E-01    rms(broyden)= 0.42468E-01
  rms(prec ) = 0.50942E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  5.2270  5.2270  2.8742  2.8742  1.4353  1.0436  1.0436  0.7043  0.7043  0.6559
  0.6559  0.6970  0.6057  0.5957  0.5957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -484.83944418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.29313541
  PAW double counting   =      1517.13119091    -1517.51840910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.10319732
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.12235108 eV

  energy without entropy =      -22.12235108  energy(sigma->0) =      -22.12235108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.8150618E-01  (-0.3696563E-02)
 number of electron      28.0000007 magnetization      -2.0000062
 augmentation part        9.6780097 magnetization      -0.6246411

 Broyden mixing:
  rms(total) = 0.55587E-01    rms(broyden)= 0.54964E-01
  rms(prec ) = 0.66146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7169
  6.2091  6.2091  2.7780  2.7780  1.6551  1.0629  1.0629  0.8021  0.6557  0.6557
  0.6759  0.5917  0.5917  0.5782  0.5824  0.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -483.86386488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.31082818
  PAW double counting   =      1515.07379933    -1515.71957407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.91941902
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.20385726 eV

  energy without entropy =      -22.20385726  energy(sigma->0) =      -22.20385726


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.7097177E-01  (-0.1320579E-01)
 number of electron      28.0000006 magnetization      -2.0000030
 augmentation part        9.6659387 magnetization      -0.5619649

 Broyden mixing:
  rms(total) = 0.37968E-01    rms(broyden)= 0.30750E-01
  rms(prec ) = 0.38056E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7278
  6.9979  6.9979  2.7065  2.7065  1.6811  1.0322  1.0322  0.6361  0.6361  0.6542
  0.6542  0.6819  0.6819  0.6455  0.6058  0.6058  0.4176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -482.47603095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.49449649
  PAW double counting   =      1512.25137926    -1512.76069696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.69835006
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.27482902 eV

  energy without entropy =      -22.27482902  energy(sigma->0) =      -22.27482902


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1372841E-01  (-0.7197262E-03)
 number of electron      28.0000006 magnetization      -2.0000028
 augmentation part        9.6638115 magnetization      -0.5616008

 Broyden mixing:
  rms(total) = 0.25792E-01    rms(broyden)= 0.25262E-01
  rms(prec ) = 0.31138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6772
  7.3472  7.3472  2.6633  2.6633  1.6545  1.0303  1.0303  0.6718  0.6718  0.6547
  0.6547  0.6452  0.6517  0.6517  0.6114  0.6114  0.3149  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -482.47320265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.47652080
  PAW double counting   =      1512.36798126    -1512.88353911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.69069094
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.28855744 eV

  energy without entropy =      -22.28855744  energy(sigma->0) =      -22.28855744


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  20)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    73
 total energy-change (2. order) :-0.1713076E-02  (-0.1513022E-03)
 number of electron      28.0000006 magnetization      -2.0000028
 augmentation part        9.6641566 magnetization      -0.5599189

 Broyden mixing:
  rms(total) = 0.28243E-01    rms(broyden)= 0.28178E-01
  rms(prec ) = 0.34771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6054
  7.0979  7.0979  2.6891  2.6891  1.6585  0.5039  1.0332  1.0332  0.6660  0.6660
  0.6542  0.6542  0.6440  0.6440  0.6495  0.6178  0.6178  0.4434  0.4434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -482.41907067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.48407411
  PAW double counting   =      1512.28012916    -1512.78389824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.76587807
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.29027051 eV

  energy without entropy =      -22.29027051  energy(sigma->0) =      -22.29027051


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  21)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1146861E-03  (-0.1143223E-04)
 number of electron      28.0000006 magnetization      -2.0000028
 augmentation part        9.6641566 magnetization      -0.5599189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38465058
  Ewald energy   TEWEN  =     -1724.11841685
  -Hartree energ DENC   =      -482.42047965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.48373637
  PAW double counting   =      1512.28023092    -1512.78408980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -60.76392686
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.29015583 eV

  energy without entropy =      -22.29015583  energy(sigma->0) =      -22.29015583


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -46.0195       2 -47.5978       3 -70.8028       4 -70.8028
 
 
 
 E-fermi :   3.4255     XC(G=0): -10.7895     alpha+bet : -9.3298


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.3363      1.00000
      2     -13.5571      1.00000
      3      -2.8450      1.00000
      4      -1.7348      1.00000
      5      -1.1678      1.00000
      6      -0.7658      1.00000
      7      -0.5674      1.00000
      8       0.1327      1.00000
      9       0.9651      1.00000
     10       1.2956      1.00000
     11       1.3058      1.00000
     12       1.8922      1.00000
     13       2.8686      1.00000
     14       3.6865      0.00000
     15       4.5759      0.00000
     16       5.1540      0.00000
     17       5.4362      0.00000
     18       5.8056      0.00000
     19       5.9019      0.00000
     20       8.5023      0.00000
     21      11.2125      0.00000
     22      17.0903      0.00000
     23      17.9206      0.00000
     24      19.8696      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.9834      1.00000
      2     -14.2501      1.00000
      3      -4.0720      1.00000
      4      -2.9637      1.00000
      5      -2.8246      1.00000
      6      -2.7404      1.00000
      7      -2.5515      1.00000
      8      -1.6501      1.00000
      9       0.6233      1.00000
     10       0.8731      1.00000
     11       1.1665      1.00000
     12       1.3133      1.00000
     13       1.9813      1.00000
     14       2.6784      1.00000
     15       3.1501      1.00000
     16       5.4138      0.00000
     17       6.7302      0.00000
     18       6.7604      0.00000
     19       7.2647      0.00000
     20       7.9614      0.00000
     21      10.8749      0.00000
     22      15.8792      0.00000
     23      18.3843      0.00000
     24      19.6388      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.426   0.046   0.002   0.224   0.013   0.224  -0.023  -0.004
  0.046  -9.479   0.184  -0.263  -0.132  -0.023   0.251  -0.040
  0.002   0.184  -9.523  -0.135   0.398  -0.004  -0.040   0.263
  0.224  -0.263  -0.135  -9.330   0.364  -0.048   0.052   0.015
  0.013  -0.132   0.398   0.364  -8.731  -0.001   0.028  -0.100
  0.224  -0.023  -0.004  -0.048  -0.001   0.540   0.001  -0.001
 -0.023   0.251  -0.040   0.052   0.028   0.001   0.539   0.017
 -0.004  -0.040   0.263   0.015  -0.100  -0.001   0.017   0.534
 -0.048   0.052   0.015   0.225  -0.097   0.021  -0.025  -0.016
 -0.001   0.028  -0.100  -0.097   0.045   0.002  -0.012   0.035
  0.016  -0.028   0.069  -0.065   0.044  -0.003   0.006  -0.015
 -0.002   0.004  -0.008   0.007  -0.005   0.001  -0.001   0.002
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.393   0.217   0.157  -0.287   0.047  -1.020  -0.054  -0.031
  0.217  -3.646  -0.355   0.445  -0.035  -0.054  -0.957   0.053
  0.157  -0.355  -4.595   0.418  -1.010  -0.031   0.053  -0.784
 -0.287   0.445   0.418  -5.195  -0.979   0.039  -0.069  -0.080
  0.047  -0.035  -1.010  -0.979  -6.621  -0.006   0.012   0.143
 -1.020  -0.054  -0.031   0.039  -0.006   1.156   0.018   0.014
 -0.054  -0.957   0.053  -0.069   0.012   0.018   1.134  -0.038
 -0.031   0.053  -0.784  -0.080   0.143   0.014  -0.038   1.039
  0.039  -0.069  -0.080  -0.686   0.135  -0.032   0.047   0.041
 -0.006   0.012   0.143   0.135  -0.516   0.005  -0.001  -0.111
 -0.004   0.007   0.024  -0.026   0.011  -0.001   0.002  -0.008
 -0.000   0.000  -0.004   0.004  -0.002   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.022  -0.019  -0.018   0.066  -0.023  -0.182  -0.078  -0.015   0.096   0.013   0.061   0.084   0.000   0.000   0.000   0.000
 -0.019   1.044   0.082  -0.080   0.010  -0.078  -0.092   0.081  -0.130  -0.054  -0.106  -0.147   0.000   0.000   0.000   0.000
 -0.018   0.082   1.215  -0.072   0.260  -0.014   0.083  -0.090  -0.184   0.067  -0.166   0.079   0.000   0.000   0.000   0.000
  0.066  -0.080  -0.072   1.387   0.307   0.100  -0.134  -0.179   0.121   0.125   0.373  -0.104   0.000   0.000   0.000   0.000
 -0.023   0.010   0.260   0.307   1.823   0.014  -0.058   0.073   0.116   0.009   0.146   0.016   0.000   0.000   0.000   0.000
 -0.182  -0.078  -0.014   0.100   0.014   0.134  -0.053  -0.013   0.067  -0.006  -0.173   0.052   0.000   0.000   0.000   0.000
 -0.078  -0.092   0.083  -0.134  -0.058  -0.053   0.195   0.069  -0.086  -0.016   0.301  -0.090   0.000   0.000   0.000   0.000
 -0.015   0.081  -0.090  -0.179   0.073  -0.013   0.069   0.163  -0.063   0.001   0.043  -0.046   0.000   0.000   0.000   0.000
  0.096  -0.130  -0.184   0.121   0.116   0.067  -0.086  -0.063   0.190  -0.028  -0.011   0.075   0.000   0.000   0.000   0.000
  0.013  -0.054   0.067   0.125   0.009  -0.006  -0.016   0.001  -0.028   0.089   0.061   0.008   0.000   0.000   0.000   0.000
  0.061  -0.106  -0.166   0.373   0.146  -0.173   0.301   0.043  -0.011   0.061   1.459  -0.331   0.000   0.000   0.000   0.000
  0.084  -0.147   0.079  -0.104   0.016   0.052  -0.090  -0.046   0.075   0.008  -0.331   0.214   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.037   0.071  -0.041  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.071   0.164  -0.091  -0.005
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.041  -0.091   0.058   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.005   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005  -0.014   0.008   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.008  -0.005  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.911   0.038   0.031  -0.105   0.018  -0.263  -0.026   0.001  -0.006   0.006   0.068   0.045   0.000   0.000   0.000   0.000
  0.038   0.867  -0.119   0.139   0.006  -0.026  -0.233  -0.011   0.005  -0.006  -0.119  -0.078   0.000   0.000   0.000   0.000
  0.031  -0.119   0.700   0.113  -0.281   0.004  -0.023  -0.257  -0.018   0.048   0.152   0.069   0.000   0.000   0.000   0.000
 -0.105   0.139   0.113   0.530  -0.280  -0.010   0.006  -0.022  -0.244   0.023  -0.125  -0.045   0.000   0.000   0.000   0.000
  0.018   0.006  -0.281  -0.280   0.126   0.017  -0.020   0.043   0.030  -0.187   0.118   0.069   0.000   0.000   0.000   0.000
 -0.263  -0.026   0.004  -0.010   0.017   0.064   0.009   0.005  -0.013  -0.012  -0.059  -0.020   0.000   0.000   0.000   0.000
 -0.026  -0.233  -0.023   0.006  -0.020   0.009   0.054  -0.004   0.024   0.018   0.102   0.036   0.000   0.000   0.000   0.000
  0.001  -0.011  -0.257  -0.022   0.043   0.005  -0.004   0.042   0.050  -0.032   0.020  -0.014   0.000   0.000   0.000   0.000
 -0.006   0.005  -0.018  -0.244   0.030  -0.013   0.024   0.050  -0.020  -0.047  -0.111   0.019   0.000   0.000   0.000   0.000
  0.006  -0.006   0.048   0.023  -0.187  -0.012   0.018  -0.032  -0.047  -0.016  -0.094  -0.003   0.000   0.000   0.000   0.000
  0.068  -0.119   0.152  -0.125   0.118  -0.059   0.102   0.020  -0.111  -0.094  -0.330   0.126   0.000   0.000   0.000   0.000
  0.045  -0.078   0.069  -0.045   0.069  -0.020   0.036  -0.014   0.019  -0.003   0.126  -0.033   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.005  -0.003   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.005   0.016  -0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.009   0.006  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.497   0.216   6.056   6.769
  2        0.432   0.169   5.955   6.556
  3        1.521   3.510   0.000   5.031
  4        1.521   3.510   0.000   5.031
------------------------------------------------
tot        3.972   7.404  12.011  23.387
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.119   0.014   3.158   3.054
  2       -0.152  -0.006  -3.720  -3.878
  3       -0.066  -0.342   0.000  -0.407
  4       -0.066  -0.342   0.000  -0.407
------------------------------------------------
tot       -0.402  -0.675  -0.562  -1.639
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.12: real time    0.12
    STRESS:  cpu time    0.35: real time    0.35
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   124.38465   124.38465   124.38465
  Ewald    -566.07625  -650.65296  -507.38915    -1.08056     1.87937   -50.41674
  Hartree   170.50755   123.55717   188.52558     2.86236    -4.97776   -15.47883
  E(xc)    -140.33875  -140.71043  -139.27567     0.10878    -0.18867    -0.91311
  Local       5.92881   138.03682   -52.28965    -1.54936     2.69442    50.01407
  n-local  -101.84507  -104.80612  -100.31005     0.56701    -0.96359    -1.31813
  augment    94.75409    96.98532    88.59049    -0.32819     0.54683     5.29424
  Kinetic   411.44597   411.57842   394.96667    -0.32044     0.55783    14.15596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.23951    -1.62714    -2.79664     0.25967    -0.45159     1.33769
  in kB     -40.27721   -52.87326   -90.87552     8.43793   -14.67410    43.46775
  external pressure =      -61.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       49.31
      direct lattice vectors                 reciprocal lattice vectors
    -2.474266324  0.000000065 -1.422757879    -0.310062753  0.167267725 -0.163641448
     0.908300040  2.939128808  1.283240769    -0.012662800  0.334535467  0.022021428
     2.880817876  0.438832341 -5.009927759     0.084810565  0.038185795 -0.147490958

  length of vectors
     2.854160792  3.333195761  5.795779637     0.388453249  0.335498537  0.174369062


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E-13 -.275E-14 -.154E-13   -.426E-13 -.124E-13 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.489E-13 0.133E-13 0.812E-13
   -.598E-12 0.289E-12 0.757E-12   -.426E-13 0.000E+00 -.284E-13   -.169E-20 0.424E-21 -.339E-20   0.346E-13 0.134E-13 -.823E-13
   -.746E+01 -.602E+02 0.130E+02   0.644E+01 0.729E+02 -.112E+02   0.663E+00 -.154E+02 -.115E+01   0.745E-02 0.134E+00 -.130E-01
   0.746E+01 0.602E+02 -.130E+02   -.644E+01 -.729E+02 0.112E+02   -.663E+00 0.154E+02 0.115E+01   -.745E-02 -.134E+00 0.130E-01
 -----------------------------------------------------------------------------------------------
   -.387E-11 0.561E-12 0.855E-11   -.178E-13 0.000E+00 0.000E+00   -.333E-15 0.000E+00 0.000E+00   0.216E-13 -.352E-13 -.500E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000      0.000000     -0.000000
      0.20328      0.21942     -3.21634        -0.000000     -0.000000     -0.000000
      2.00350      1.31603     -3.48421        -0.347559     -2.561792      0.604427
     -0.68865      2.06193     -1.66523         0.347559      2.561792     -0.604427
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.29015583 eV

  energy  without entropy=      -22.29015583  energy(sigma->0) =      -22.29015583
 
 d Force = 0.1152300E+01[ 0.134E+01, 0.961E+00]  d Energy = 0.1118992E+01 0.333E-01
 d Force =-0.2756062E+02[-0.382E+02,-0.169E+02]  d Ewald  =-0.9468299E+02 0.671E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    4.92: real time    4.92


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.21: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2135840E+01  (-0.2654904E+03)
 number of electron      28.0000020 magnetization      -0.4618686
 augmentation part       13.0439644 magnetization       0.4128962

 Broyden mixing:
  rms(total) = 0.51882E+01    rms(broyden)= 0.51844E+01
  rms(prec ) = 0.81222E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -566.64401234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.88264081
  PAW double counting   =      1512.46445932    -1512.99103266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.92309377
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -24.42611019 eV

  energy without entropy =      -24.42611019  energy(sigma->0) =      -24.42611019


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :   103
 total energy-change (2. order) :-0.6422886E+02  (-0.3011867E+02)
 number of electron      28.0000024 magnetization      -0.3107831
 augmentation part        6.7386577 magnetization       0.9734601

 Broyden mixing:
  rms(total) = 0.55847E+01    rms(broyden)= 0.55821E+01
  rms(prec ) = 0.10575E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5270
  0.5270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -626.94469179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.19669006
  PAW double counting   =      1671.71017607    -1697.64190127
  entropy T*S    EENTRO =        -0.00010248
  eigenvalues    EBANDS =      -153.76006792
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -88.65496890 eV

  energy without entropy =      -88.65486641  energy(sigma->0) =      -88.65491766


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.3315389E+02  (-0.7349597E+01)
 number of electron      28.0000026 magnetization      -0.2571570
 augmentation part        8.8279355 magnetization       0.0401251

 Broyden mixing:
  rms(total) = 0.55118E+01    rms(broyden)= 0.55101E+01
  rms(prec ) = 0.11597E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3491
  0.5527  0.1455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -600.71112240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.45395916
  PAW double counting   =      1593.23429091    -1609.44960832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -155.81352467
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -55.50107690 eV

  energy without entropy =      -55.50107690  energy(sigma->0) =      -55.50107690


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.3299507E+02  (-0.1576060E+01)
 number of electron      28.0000018 magnetization       1.0743425
 augmentation part        8.5811809 magnetization       0.8497271

 Broyden mixing:
  rms(total) = 0.25439E+01    rms(broyden)= 0.25369E+01
  rms(prec ) = 0.44604E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4808
  0.6537  0.6537  0.1349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -604.85307521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.37239660
  PAW double counting   =      1582.61488191    -1597.40303061
  entropy T*S    EENTRO =        -0.00001318
  eigenvalues    EBANDS =      -120.02209778
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.50600983 eV

  energy without entropy =      -22.50599665  energy(sigma->0) =      -22.50600324


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2242175E+01  (-0.1392326E+01)
 number of electron      28.0000021 magnetization       1.9025023
 augmentation part        9.7492202 magnetization       1.3038141

 Broyden mixing:
  rms(total) = 0.17482E+01    rms(broyden)= 0.17428E+01
  rms(prec ) = 0.35622E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  0.6595  0.6595  0.6746  0.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -616.51000647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.74212072
  PAW double counting   =      1579.87330056    -1587.67751447
  entropy T*S    EENTRO =        -0.02446852
  eigenvalues    EBANDS =      -113.45219538
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26383513 eV

  energy without entropy =      -20.23936661  energy(sigma->0) =      -20.25160087


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1904146E+01  (-0.2750289E+00)
 number of electron      28.0000022 magnetization       3.1338735
 augmentation part        9.1259846 magnetization       2.1561459

 Broyden mixing:
  rms(total) = 0.12292E+01    rms(broyden)= 0.12258E+01
  rms(prec ) = 0.18459E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4752
  0.7087  0.7087  0.6711  0.1572  0.1301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -617.66398250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.56137635
  PAW double counting   =      1572.94183693    -1578.63538594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.15675444
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.16798116 eV

  energy without entropy =      -22.16798116  energy(sigma->0) =      -22.16798116


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.7601933E+00  (-0.8053845E-01)
 number of electron      28.0000022 magnetization       4.6884635
 augmentation part        9.1737398 magnetization       3.7362316

 Broyden mixing:
  rms(total) = 0.87875E+00    rms(broyden)= 0.87837E+00
  rms(prec ) = 0.14780E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  1.4859  0.1369  0.6442  0.6442  0.8898  0.5337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -622.08110766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.23278679
  PAW double counting   =      1566.57958479    -1567.76493233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.67943450
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.92817447 eV

  energy without entropy =      -22.92817447  energy(sigma->0) =      -22.92817447


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1212589E+01  (-0.2989212E+00)
 number of electron      28.0000020 magnetization       4.0419748
 augmentation part        9.6391711 magnetization       3.2513228

 Broyden mixing:
  rms(total) = 0.67024E+00    rms(broyden)= 0.66912E+00
  rms(prec ) = 0.73820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  1.7313  0.8522  0.8522  0.1369  0.5632  0.5632  0.5348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -634.20642759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.11510338
  PAW double counting   =      1558.45974393    -1555.49106432
  entropy T*S    EENTRO =        -0.01640444
  eigenvalues    EBANDS =      -112.36146491
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -21.71558551 eV

  energy without entropy =      -21.69918107  energy(sigma->0) =      -21.70738329


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1086520E+01  (-0.3517337E-01)
 number of electron      28.0000019 magnetization       3.9452082
 augmentation part        9.8117777 magnetization       4.3303289

 Broyden mixing:
  rms(total) = 0.11001E+01    rms(broyden)= 0.10964E+01
  rms(prec ) = 0.15878E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  1.8323  0.8433  0.8433  0.1369  0.5727  0.5727  0.5473  0.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -634.78074027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.57447396
  PAW double counting   =      1556.27128603    -1555.18712224
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =      -109.46493145
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.80210578 eV

  energy without entropy =      -22.80210555  energy(sigma->0) =      -22.80210566


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.3621270E-02  (-0.3586256E-02)
 number of electron      28.0000019 magnetization       3.1631060
 augmentation part        9.8088154 magnetization       3.5532414

 Broyden mixing:
  rms(total) = 0.10551E+01    rms(broyden)= 0.10550E+01
  rms(prec ) = 0.15363E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.0467  0.7709  0.7709  0.7364  0.7364  0.1369  0.6091  0.6091  0.5318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -634.19098373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.48856097
  PAW double counting   =      1555.99843247    -1555.00608241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.87334024
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79848451 eV

  energy without entropy =      -22.79848451  energy(sigma->0) =      -22.79848451


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4051842E-01  (-0.5251672E-01)
 number of electron      28.0000019 magnetization       2.7918410
 augmentation part        9.7191344 magnetization       3.2758929

 Broyden mixing:
  rms(total) = 0.67449E+00    rms(broyden)= 0.67381E+00
  rms(prec ) = 0.97192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8623
  2.3173  1.0936  1.0936  0.8330  0.8330  0.1369  0.6305  0.6305  0.5524  0.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -629.62004327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.90539672
  PAW double counting   =      1552.78502193    -1552.00062620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.69368055
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.83900293 eV

  energy without entropy =      -22.83900293  energy(sigma->0) =      -22.83900293


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :   100
 total energy-change (2. order) :-0.2497616E-01  (-0.3228440E-01)
 number of electron      28.0000020 magnetization       2.4291662
 augmentation part        9.6655092 magnetization       2.9979635

 Broyden mixing:
  rms(total) = 0.42721E+00    rms(broyden)= 0.42679E+00
  rms(prec ) = 0.63966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9051
  2.4505  1.2560  1.2560  0.9115  0.9115  0.1369  0.6404  0.6404  0.6077  0.6077
  0.5372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -628.80262259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.97670143
  PAW double counting   =      1552.66795845    -1551.41102310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -115.07992172
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.86397910 eV

  energy without entropy =      -22.86397910  energy(sigma->0) =      -22.86397910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.3555821E-01  (-0.2009906E-01)
 number of electron      28.0000020 magnetization       2.3021041
 augmentation part        9.6277950 magnetization       2.9049631

 Broyden mixing:
  rms(total) = 0.23362E+00    rms(broyden)= 0.23340E+00
  rms(prec ) = 0.36481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  2.3358  1.2973  1.2973  0.9571  0.9571  0.1369  0.6597  0.6597  0.6332  0.6332
  0.6190  0.5060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -627.08602019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.92983013
  PAW double counting   =      1552.73616930    -1551.22783105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.96549751
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.82842089 eV

  energy without entropy =      -22.82842089  energy(sigma->0) =      -22.82842089


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.2204229E-01  (-0.3384330E-02)
 number of electron      28.0000020 magnetization       2.0810484
 augmentation part        9.6024167 magnetization       2.6750067

 Broyden mixing:
  rms(total) = 0.16032E+00    rms(broyden)= 0.16028E+00
  rms(prec ) = 0.25352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9783
  1.8605  1.8605  1.2313  1.2313  1.2642  1.2642  0.1369  0.6586  0.6586  0.7156
  0.7156  0.5822  0.5383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -626.33827216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.82503654
  PAW double counting   =      1553.23037626    -1551.73425580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.57419188
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.80637860 eV

  energy without entropy =      -22.80637860  energy(sigma->0) =      -22.80637860


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1890295E-01  (-0.5593984E-02)
 number of electron      28.0000020 magnetization       2.0247959
 augmentation part        9.5586480 magnetization       2.6044389

 Broyden mixing:
  rms(total) = 0.49422E-01    rms(broyden)= 0.49114E-01
  rms(prec ) = 0.90173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  2.0131  2.0131  1.2297  1.2297  1.3520  1.3520  0.1369  0.6596  0.6596  0.7428
  0.7428  0.6541  0.6541  0.5260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -625.27260856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.66527578
  PAW double counting   =      1554.25123415    -1552.70773351
  entropy T*S    EENTRO =        -0.00020453
  eigenvalues    EBANDS =      -118.50836742
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.78747565 eV

  energy without entropy =      -22.78727112  energy(sigma->0) =      -22.78737338


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.4308691E-02  (-0.4948555E-03)
 number of electron      28.0000020 magnetization       1.9867717
 augmentation part        9.5658941 magnetization       2.5696547

 Broyden mixing:
  rms(total) = 0.23888E-01    rms(broyden)= 0.23836E-01
  rms(prec ) = 0.51505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0416
  2.5064  1.2282  1.2282  1.7582  1.7582  1.2159  1.2159  0.1369  0.6591  0.6591
  0.7362  0.7362  0.5264  0.6295  0.6295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -625.04207607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.64719888
  PAW double counting   =      1553.96828419    -1552.41863145
  entropy T*S    EENTRO =        -0.00028492
  eigenvalues    EBANDS =      -118.73120341
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79178434 eV

  energy without entropy =      -22.79149942  energy(sigma->0) =      -22.79164188


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    93
 total energy-change (2. order) : 0.1565873E-03  (-0.2395628E-03)
 number of electron      28.0000020 magnetization       2.0043398
 augmentation part        9.5655574 magnetization       2.5812030

 Broyden mixing:
  rms(total) = 0.16080E-01    rms(broyden)= 0.15996E-01
  rms(prec ) = 0.23079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0882
  2.6396  2.2163  2.2163  1.2281  1.2281  1.2220  1.2220  0.1369  0.6591  0.6591
  0.7447  0.7447  0.5280  0.6771  0.6771  0.6119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -624.90515443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.63855749
  PAW double counting   =      1553.92417304    -1552.34941964
  entropy T*S    EENTRO =        -0.00167291
  eigenvalues    EBANDS =      -118.88303973
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79162775 eV

  energy without entropy =      -22.78995484  energy(sigma->0) =      -22.79079129


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  18)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    59
 total energy-change (2. order) :-0.4973235E-03  (-0.2885818E-04)
 number of electron      28.0000020 magnetization       2.0218306
 augmentation part        9.5627474 magnetization       2.5934563

 Broyden mixing:
  rms(total) = 0.13646E-01    rms(broyden)= 0.13593E-01
  rms(prec ) = 0.18560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1361
  2.7154  2.7154  2.5491  1.2278  1.2278  1.2386  1.2386  0.1369  0.6592  0.6592
  0.7850  0.7850  0.7936  0.7936  0.5272  0.6308  0.6308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -624.99695598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.64940653
  PAW double counting   =      1553.88481289    -1552.34625705
  entropy T*S    EENTRO =        -0.00266880
  eigenvalues    EBANDS =      -118.76539110
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79212507 eV

  energy without entropy =      -22.78945628  energy(sigma->0) =      -22.79079068


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  19)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.18

 eigenvalue-minimisations  :    59
 total energy-change (2. order) :-0.3448244E-03  (-0.2654601E-04)
 number of electron      28.0000020 magnetization       2.0456596
 augmentation part        9.5618713 magnetization       2.6069587

 Broyden mixing:
  rms(total) = 0.12757E-01    rms(broyden)= 0.12694E-01
  rms(prec ) = 0.18181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2113
  3.1500  3.1500  2.9078  1.2280  1.2280  1.2900  1.2900  1.2393  0.1369  0.6591
  0.6591  0.7803  0.7803  0.7509  0.7509  0.5277  0.6251  0.6497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -625.06758856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.65084077
  PAW double counting   =      1553.77939502    -1552.26520256
  entropy T*S    EENTRO =        -0.00382940
  eigenvalues    EBANDS =      -118.67101359
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79246990 eV

  energy without entropy =      -22.78864049  energy(sigma->0) =      -22.79055520


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  20)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    69
 total energy-change (2. order) :-0.2735159E-04  (-0.5259388E-04)
 number of electron      28.0000020 magnetization       2.0456596
 augmentation part        9.5618713 magnetization       2.6069587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.92369857
  Ewald energy   TEWEN  =     -1502.78690961
  -Hartree energ DENC   =      -625.21425928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        63.65617056
  PAW double counting   =      1553.66932140    -1552.17877029
  entropy T*S    EENTRO =        -0.00419993
  eigenvalues    EBANDS =      -118.50568814
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79249725 eV

  energy without entropy =      -22.78829732  energy(sigma->0) =      -22.79039729


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.5841       2 -47.5610       3 -75.3407       4 -75.3407
 
 
 
 E-fermi :   0.7894     XC(G=0):  -9.8898     alpha+bet : -7.8700


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3578      1.00000
      2     -16.7918      1.00000
      3      -5.6143      1.00000
      4      -3.5665      1.00000
      5      -2.6156      1.00000
      6      -2.5763      1.00000
      7      -2.5306      1.00000
      8      -2.2189      1.00000
      9      -1.7880      1.00000
     10      -1.3695      1.00000
     11      -1.2782      1.00000
     12      -1.2502      1.00000
     13      -1.1828      1.00000
     14      -1.0581      1.00000
     15       0.0914      1.00000
     16       0.8584      0.02549
     17       2.9716      0.00000
     18       2.9789      0.00000
     19       3.6501      0.00000
     20       6.6555      0.00000
     21       7.5262      0.00000
     22      11.5640      0.00000
     23      13.0046      0.00000
     24      14.3196      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6130      1.00000
      2     -18.1684      1.00000
      3      -5.5404      1.00000
      4      -3.3413      1.00000
      5      -3.0846      1.00000
      6      -2.5355      1.00000
      7      -2.0312      1.00000
      8      -1.8548      1.00000
      9      -1.3241      1.00000
     10      -1.1491      1.00000
     11      -0.6093      1.00000
     12       0.1291      1.00000
     13       0.7204      0.97451
     14       4.1936      0.00000
     15       4.4052      0.00000
     16       4.8362      0.00000
     17       5.0118      0.00000
     18       5.9491      0.00000
     19       6.2941      0.00000
     20       6.5175      0.00000
     21       7.8898      0.00000
     22      11.8654      0.00000
     23      13.0801      0.00000
     24      14.3963      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.601   0.087  -0.043   0.046  -0.033   0.549  -0.029   0.010
  0.087 -10.703   0.084  -0.073   0.053  -0.029   0.582  -0.014
 -0.043   0.084 -10.411  -0.287   0.232   0.010  -0.014   0.537
  0.046  -0.073  -0.287 -10.039   0.316  -0.005   0.010   0.043
 -0.033   0.053   0.232   0.316  -9.968   0.008  -0.015  -0.055
  0.549  -0.029   0.010  -0.005   0.008   0.439   0.006  -0.004
 -0.029   0.582  -0.014   0.010  -0.015   0.006   0.432   0.009
  0.010  -0.014   0.537   0.043  -0.055  -0.004   0.009   0.464
 -0.005   0.010   0.043   0.450  -0.098   0.005  -0.008  -0.032
  0.008  -0.015  -0.055  -0.098   0.389  -0.003   0.004   0.021
 -0.005   0.009   0.050  -0.071   0.004   0.001  -0.002  -0.009
  0.000  -0.001  -0.006   0.008  -0.001  -0.000   0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.271   0.279   0.089  -0.066   0.131  -0.751  -0.064  -0.013
  0.279  -4.595  -0.195   0.087  -0.205  -0.064  -0.677   0.033
  0.089  -0.195  -5.441   0.779  -0.743  -0.013   0.033  -0.527
 -0.066   0.087   0.779  -6.713  -1.240   0.014  -0.017  -0.141
  0.131  -0.205  -0.743  -1.240  -7.218  -0.021   0.030   0.115
 -0.751  -0.064  -0.013   0.014  -0.021   1.085   0.024   0.009
 -0.064  -0.677   0.033  -0.017   0.030   0.024   1.057  -0.020
 -0.013   0.033  -0.527  -0.141   0.115   0.009  -0.020   0.971
  0.014  -0.017  -0.141  -0.331   0.172  -0.006   0.008   0.077
 -0.021   0.030   0.115   0.172  -0.289   0.014  -0.022  -0.078
 -0.004   0.006   0.030  -0.033   0.013   0.001  -0.001  -0.006
  0.000  -0.001  -0.004   0.005  -0.001  -0.000   0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.980  -0.043  -0.020   0.001  -0.034  -0.312  -0.103  -0.021   0.040  -0.012   0.045   0.023   0.000   0.000   0.000   0.000
 -0.043   1.031   0.035  -0.002   0.059  -0.103  -0.192   0.053  -0.058   0.012  -0.079  -0.040   0.000   0.000   0.000   0.000
 -0.020   0.035   1.169  -0.142   0.183  -0.021   0.052  -0.036  -0.317   0.085  -0.297   0.012   0.000   0.000   0.000   0.000
  0.001  -0.002  -0.142   1.556   0.439   0.039  -0.056  -0.308   0.368   0.242   0.544  -0.125   0.000   0.000   0.000   0.000
 -0.034   0.059   0.183   0.439   1.796  -0.013   0.012   0.095   0.227   0.131   0.120  -0.124   0.000   0.000   0.000   0.000
 -0.312  -0.103  -0.021   0.039  -0.013   0.167  -0.036  -0.018   0.037   0.007  -0.073   0.036   0.000   0.000   0.000   0.000
 -0.103  -0.192   0.052  -0.056   0.012  -0.036   0.208   0.035  -0.062  -0.014   0.127  -0.062   0.000   0.000   0.000   0.000
 -0.021   0.053  -0.036  -0.308   0.095  -0.018   0.035   0.281  -0.160   0.031   0.229  -0.119   0.000   0.000   0.000   0.000
  0.040  -0.058  -0.317   0.368   0.227   0.037  -0.062  -0.160   0.347  -0.055  -0.076   0.088   0.000   0.000   0.000   0.000
 -0.012   0.012   0.085   0.242   0.131   0.007  -0.014   0.031  -0.055   0.145   0.308  -0.103   0.000   0.000   0.000   0.000
  0.045  -0.079  -0.297   0.544   0.120  -0.073   0.127   0.229  -0.076   0.308   1.714  -0.457   0.000   0.000   0.000   0.000
  0.023  -0.040   0.012  -0.125  -0.124   0.036  -0.062  -0.119   0.088  -0.103  -0.457   0.209   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.029   0.031  -0.018  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.031   0.208  -0.118  -0.004
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.018  -0.118   0.071   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.004   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.021   0.012   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.012  -0.007  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.944   0.018   0.029  -0.024   0.034  -0.342  -0.053  -0.000   0.000  -0.010   0.011   0.005   0.000   0.000   0.000   0.000
  0.018   0.924  -0.059   0.035  -0.054  -0.053  -0.280   0.008   0.004   0.013  -0.019  -0.008   0.000   0.000   0.000   0.000
  0.029  -0.059   0.676   0.209  -0.198   0.000   0.006  -0.293  -0.037   0.034   0.040   0.012   0.000   0.000   0.000   0.000
 -0.024   0.035   0.209   0.348  -0.317   0.006  -0.006  -0.053  -0.235   0.026  -0.035   0.007   0.000   0.000   0.000   0.000
  0.034  -0.054  -0.198  -0.317   0.218  -0.002  -0.001   0.015   0.055  -0.248   0.029   0.030   0.000   0.000   0.000   0.000
 -0.342  -0.053   0.000   0.006  -0.002   0.137   0.013   0.004  -0.007   0.008  -0.037  -0.004   0.000   0.000   0.000   0.000
 -0.053  -0.280   0.006  -0.006  -0.001   0.013   0.122  -0.014   0.008  -0.010   0.064   0.007   0.000   0.000   0.000   0.000
 -0.000   0.008  -0.293  -0.053   0.015   0.004  -0.014   0.059   0.072  -0.014   0.151   0.003   0.000   0.000   0.000   0.000
  0.000   0.004  -0.037  -0.235   0.055  -0.007   0.008   0.072  -0.058  -0.077  -0.204   0.018   0.000   0.000   0.000   0.000
 -0.010   0.013   0.034   0.026  -0.248   0.008  -0.010  -0.014  -0.077   0.001   0.024   0.026   0.000   0.000   0.000   0.000
  0.011  -0.019   0.040  -0.035   0.029  -0.037   0.064   0.151  -0.204   0.024  -0.114   0.139   0.000   0.000   0.000   0.000
  0.005  -0.008   0.012   0.007   0.030  -0.004   0.007   0.003   0.018   0.026   0.139  -0.077   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.021  -0.014   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.014   0.005  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.593   0.263   6.084   6.939
  2        0.464   0.231   6.282   6.977
  3        1.586   3.401   0.000   4.987
  4        1.586   3.401   0.000   4.987
------------------------------------------------
tot        4.229   7.296  12.366  23.891
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.054   0.017   3.204   3.166
  2        0.004  -0.008   0.644   0.640
  3       -0.030  -0.690   0.000  -0.720
  4       -0.030  -0.690   0.000  -0.720
------------------------------------------------
tot       -0.111  -1.371   3.848   2.366
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.10: real time    0.10
    STRESS:  cpu time    0.31: real time    0.31
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   104.92370   104.92370   104.92370
  Ewald    -289.24298  -963.18289  -250.36155    70.89052  -123.28307   -33.40218
  Hartree   338.08119   -51.45229   338.66231    40.31287   -70.10666    -0.49920
  E(xc)    -138.08157  -137.89794  -136.99321     0.17558    -0.30550    -0.93498
  Local    -406.08819   620.37579  -440.35273  -109.39065   190.23757    29.43583
  n-local  -101.98914  -111.94005  -106.24686    -2.10620     3.63547     3.65771
  augment    90.57777    93.99153    87.54623    -0.77427     1.37377     2.60429
  Kinetic   385.74638   430.45765   391.18599    -3.72645     6.48111    -4.67304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.07289   -14.72449   -11.63609    -4.61890     8.03257    -3.81155
  in kB    -440.56660  -403.60634  -318.95153  -126.60660   220.17710  -104.47674
  external pressure =     -387.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       58.45
      direct lattice vectors                 reciprocal lattice vectors
    -2.195991311  0.000000162 -1.262743699    -0.354070378  0.139640983 -0.176175501
     0.876773099  3.505059020  1.016091921    -0.023700674  0.279281986  0.041217009
     3.212370191  1.097080853 -5.586518396     0.075721236  0.019232980 -0.131684025

  length of vectors
     2.533159980  3.753213635  6.536979152     0.419408207  0.283300179  0.153115301


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.490E-14 0.453E-14 -.301E-14   -.284E-13 0.622E-14 0.000E+00   0.000E+00 0.424E-21 -.169E-20   -.400E-14 -.582E-14 0.577E-14
   -.704E-12 0.104E-11 0.993E-12   0.000E+00 0.284E-13 0.284E-13   0.000E+00 0.847E-21 0.000E+00   0.170E-14 -.151E-13 -.857E-14
   -.228E+02 -.911E+02 0.396E+02   0.210E+02 0.107E+03 -.365E+02   0.153E+01 -.178E+02 -.266E+01   0.268E-01 -.271E-01 -.466E-01
   0.228E+02 0.911E+02 -.396E+02   -.210E+02 -.107E+03 0.365E+02   -.153E+01 0.178E+02 0.266E+01   -.268E-01 0.271E-01 0.466E-01
 -----------------------------------------------------------------------------------------------
   -.362E-11 -.435E-11 0.699E-11   -.711E-14 -.142E-13 0.284E-13   0.222E-15 0.000E+00 0.000E+00   0.739E-14 -.276E-13 -.143E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.50819      0.54854     -3.42463         0.000000     -0.000000      0.000000
      2.27132      1.42611     -3.94998        -0.257554     -1.804091      0.447903
     -0.37817      3.17603     -1.88319         0.257554      1.804091     -0.447903
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.79249725 eV

  energy  without entropy=      -22.78829732  energy(sigma->0) =      -22.79039729
 
 d Force = 0.2493637E+01[ 0.206E+01, 0.293E+01]  d Energy = 0.5023414E+00 0.199E+01
 d Force =-0.1029302E+03[-0.123E+03,-0.829E+02]  d Ewald  =-0.2213315E+03 0.118E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    4.61: real time    4.61


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1738764E+00  (-0.1290250E+03)
 number of electron      28.0000014 magnetization       3.6821844
 augmentation part        8.5434092 magnetization       2.7603533

 Broyden mixing:
  rms(total) = 0.19887E+01    rms(broyden)= 0.19819E+01
  rms(prec ) = 0.30203E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -565.78665945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01020882
  PAW double counting   =      1553.63520160    -1552.14447641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -46.73459384
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.96634634 eV

  energy without entropy =      -22.96634634  energy(sigma->0) =      -22.96634634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1730874E+00  (-0.4960377E+01)
 number of electron      28.0000016 magnetization       3.8397719
 augmentation part       10.2182005 magnetization       3.0432221

 Broyden mixing:
  rms(total) = 0.11792E+01    rms(broyden)= 0.11779E+01
  rms(prec ) = 0.18366E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -524.49541123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.32555087
  PAW double counting   =      1494.95087360    -1489.24997973
  entropy T*S    EENTRO =        -0.00417586
  eigenvalues    EBANDS =       -90.37408950
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.79325891 eV

  energy without entropy =      -22.78908305  energy(sigma->0) =      -22.79117098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9544585E+00  (-0.6487423E+00)
 number of electron      28.0000017 magnetization       3.9165330
 augmentation part        9.3306324 magnetization       2.8208741

 Broyden mixing:
  rms(total) = 0.10885E+01    rms(broyden)= 0.10874E+01
  rms(prec ) = 0.20392E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.7723  0.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -529.25114650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63664821
  PAW double counting   =      1514.83004398    -1514.72868516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.28855085
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.74771737 eV

  energy without entropy =      -23.74771737  energy(sigma->0) =      -23.74771737


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.1001013E+01  (-0.1689241E+00)
 number of electron      28.0000016 magnetization       4.0186785
 augmentation part        9.6527825 magnetization       2.9534751

 Broyden mixing:
  rms(total) = 0.37237E+00    rms(broyden)= 0.37138E+00
  rms(prec ) = 0.53024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  1.3043  0.3138  0.7036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -528.89037246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.33129611
  PAW double counting   =      1516.87474137    -1517.06519241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -79.05114970
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.74670416 eV

  energy without entropy =      -22.74670416  energy(sigma->0) =      -22.74670416


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.3193852E-01  (-0.3247930E-01)
 number of electron      28.0000017 magnetization       4.0162887
 augmentation part        9.6963887 magnetization       2.8699444

 Broyden mixing:
  rms(total) = 0.15301E+00    rms(broyden)= 0.15268E+00
  rms(prec ) = 0.21927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8805
  1.7184  0.8422  0.6475  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -531.78117678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34397987
  PAW double counting   =      1525.80524022    -1526.13420082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.00258107
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.71476564 eV

  energy without entropy =      -22.71476564  energy(sigma->0) =      -22.71476564


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.2799656E-01  (-0.6637727E-02)
 number of electron      28.0000017 magnetization       4.0023855
 augmentation part        9.6578278 magnetization       2.8279299

 Broyden mixing:
  rms(total) = 0.71257E-01    rms(broyden)= 0.71144E-01
  rms(prec ) = 0.10397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9550
  1.9497  0.3121  0.6199  0.9466  0.9466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -532.71566801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.31845881
  PAW double counting   =      1530.36123118    -1530.77811418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -74.98264294
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.74276220 eV

  energy without entropy =      -22.74276220  energy(sigma->0) =      -22.74276220


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :   101
 total energy-change (2. order) :-0.1018903E-01  (-0.1191284E-02)
 number of electron      28.0000017 magnetization       3.9960321
 augmentation part        9.6572574 magnetization       2.8235565

 Broyden mixing:
  rms(total) = 0.45509E-01    rms(broyden)= 0.45460E-01
  rms(prec ) = 0.66345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0251
  2.1130  1.4227  0.3123  1.0057  0.6485  0.6485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -532.42670516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.27720137
  PAW double counting   =      1531.33544042    -1531.20639036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.78647045
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.75295123 eV

  energy without entropy =      -22.75295123  energy(sigma->0) =      -22.75295123


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    95
 total energy-change (2. order) :-0.4387142E-02  (-0.4294831E-03)
 number of electron      28.0000017 magnetization       3.9964433
 augmentation part        9.6659155 magnetization       2.8213586

 Broyden mixing:
  rms(total) = 0.20747E-01    rms(broyden)= 0.20705E-01
  rms(prec ) = 0.28531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0212
  2.2962  1.6142  0.3123  0.8463  0.8463  0.6167  0.6167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -532.70793077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.32170820
  PAW double counting   =      1532.24152431    -1531.86633085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.80028222
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.75733837 eV

  energy without entropy =      -22.75733837  energy(sigma->0) =      -22.75733837


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.9731653E-03  (-0.1229203E-03)
 number of electron      28.0000017 magnetization       3.9991207
 augmentation part        9.6617160 magnetization       2.8199114

 Broyden mixing:
  rms(total) = 0.11776E-01    rms(broyden)= 0.11761E-01
  rms(prec ) = 0.16212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  2.4305  2.1746  0.3123  1.0546  1.0546  0.6590  0.6590  0.7158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -533.10564908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.33507197
  PAW double counting   =      1532.97013318    -1532.51136505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.50047550
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.75831153 eV

  energy without entropy =      -22.75831153  energy(sigma->0) =      -22.75831153


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.6527264E-03  (-0.9328671E-04)
 number of electron      28.0000017 magnetization       3.9997218
 augmentation part        9.6609263 magnetization       2.8154633

 Broyden mixing:
  rms(total) = 0.54241E-02    rms(broyden)= 0.53872E-02
  rms(prec ) = 0.84165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  2.7901  2.1820  1.0970  1.0970  0.3123  0.9366  0.7260  0.6244  0.6244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -533.51999395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34880259
  PAW double counting   =      1533.68849977    -1533.12985461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.20039099
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.75896426 eV

  energy without entropy =      -22.75896426  energy(sigma->0) =      -22.75896426


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    52
 total energy-change (2. order) :-0.8540051E-04  (-0.8505238E-05)
 number of electron      28.0000017 magnetization       3.9997218
 augmentation part        9.6609263 magnetization       2.8154633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.02310230
  Ewald energy   TEWEN  =     -1649.61726883
  -Hartree energ DENC   =      -533.51610664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34691760
  PAW double counting   =      1533.71571866    -1533.13577899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.22377323
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.75904966 eV

  energy without entropy =      -22.75904966  energy(sigma->0) =      -22.75904966


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.4475       2 -46.7334       3 -72.0703       4 -72.0703
 
 
 
 E-fermi :   1.9314     XC(G=0): -10.4313     alpha+bet : -8.7776


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5855      1.00000
      2     -14.8904      1.00000
      3      -4.0368      1.00000
      4      -2.9414      1.00000
      5      -2.4222      1.00000
      6      -2.3115      1.00000
      7      -2.0970      1.00000
      8      -1.7928      1.00000
      9      -0.8155      1.00000
     10      -0.5843      1.00000
     11      -0.1345      1.00000
     12      -0.0641      1.00000
     13       0.1588      1.00000
     14       0.5045      1.00000
     15       1.6133      1.00000
     16       1.6732      1.00000
     17       4.0848      0.00000
     18       4.3252      0.00000
     19       4.5062      0.00000
     20       7.3241      0.00000
     21       9.5463      0.00000
     22      14.8246      0.00000
     23      15.4608      0.00000
     24      16.3052      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5079      1.00000
      2     -14.8565      1.00000
      3      -3.5277      1.00000
      4      -1.4396      1.00000
      5      -0.3039      1.00000
      6      -0.1225      1.00000
      7       0.0757      1.00000
      8       0.2257      1.00000
      9       0.3840      1.00000
     10       0.9083      1.00000
     11       1.2319      1.00000
     12       1.4349      1.00000
     13       2.7973      0.00000
     14       4.7374      0.00000
     15       4.7504      0.00000
     16       5.2686      0.00000
     17       5.7930      0.00000
     18       5.8079      0.00000
     19       6.4003      0.00000
     20       7.8139      0.00000
     21      10.0925      0.00000
     22      15.4360      0.00000
     23      16.0144      0.00000
     24      17.4782      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.539  -0.013  -0.006   0.228   0.008   0.540  -0.004  -0.005
 -0.013 -10.524   0.195  -0.273  -0.121  -0.004   0.544  -0.037
 -0.006   0.195 -10.330  -0.344   0.166  -0.005  -0.037   0.504
  0.228  -0.273  -0.344  -9.938   0.240  -0.049   0.055   0.063
  0.008  -0.121   0.166   0.240 -10.090  -0.005   0.035  -0.044
  0.540  -0.004  -0.005  -0.049  -0.005   0.445  -0.003  -0.002
 -0.004   0.544  -0.037   0.055   0.035  -0.003   0.449   0.019
 -0.005  -0.037   0.504   0.063  -0.044  -0.002   0.019   0.466
 -0.049   0.055   0.063   0.421  -0.067   0.021  -0.027  -0.036
 -0.005   0.035  -0.044  -0.067   0.418   0.000  -0.009   0.015
  0.020  -0.035   0.023  -0.034   0.002  -0.004   0.008  -0.005
 -0.003   0.005  -0.002   0.004   0.001   0.001  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.299   0.201   0.132  -0.207  -0.146  -0.748  -0.043  -0.029
  0.201  -4.534  -0.129   0.427   0.197  -0.043  -0.699   0.018
  0.132  -0.129  -5.396   0.920  -0.732  -0.029   0.018  -0.560
 -0.207   0.427   0.920  -6.528  -0.935   0.025  -0.065  -0.157
 -0.146   0.197  -0.732  -0.935  -6.712   0.022  -0.020   0.118
 -0.748  -0.043  -0.029   0.025   0.022   1.083   0.019   0.011
 -0.043  -0.699   0.018  -0.065  -0.020   0.019   1.061  -0.015
 -0.029   0.018  -0.560  -0.157   0.118   0.011  -0.015   0.971
  0.025  -0.065  -0.157  -0.383   0.136  -0.024   0.046   0.095
  0.022  -0.020   0.118   0.136  -0.371  -0.015   0.024  -0.076
 -0.002   0.003   0.016  -0.025  -0.001  -0.002   0.003  -0.003
 -0.001   0.001  -0.002   0.003   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.990  -0.030  -0.004   0.057   0.042  -0.250  -0.084  -0.027   0.086   0.008   0.021   0.082   0.000   0.000   0.000   0.000
 -0.030   1.026   0.020  -0.091  -0.080  -0.084  -0.152   0.081  -0.127  -0.033  -0.036  -0.142   0.000   0.000   0.000   0.000
 -0.004   0.020   1.223  -0.192   0.180  -0.027   0.081  -0.073  -0.256   0.069  -0.154  -0.011   0.000   0.000   0.000   0.000
  0.057  -0.091  -0.192   1.528   0.293   0.089  -0.132  -0.253   0.201   0.128   0.442  -0.075   0.000   0.000   0.000   0.000
  0.042  -0.080   0.180   0.293   1.643   0.012  -0.040   0.074   0.121  -0.016   0.248  -0.106   0.000   0.000   0.000   0.000
 -0.250  -0.084  -0.027   0.089   0.012   0.136  -0.053  -0.006   0.049   0.014  -0.147   0.050   0.000   0.000   0.000   0.000
 -0.084  -0.152   0.081  -0.132  -0.040  -0.053   0.197   0.035  -0.069  -0.038   0.256  -0.088   0.000   0.000   0.000   0.000
 -0.027   0.081  -0.073  -0.253   0.074  -0.006   0.035   0.218  -0.082   0.017   0.140  -0.059   0.000   0.000   0.000   0.000
  0.086  -0.127  -0.256   0.201   0.121   0.049  -0.069  -0.082   0.226  -0.057  -0.092   0.089   0.000   0.000   0.000   0.000
  0.008  -0.033   0.069   0.128  -0.016   0.014  -0.038   0.017  -0.057   0.116   0.136   0.001   0.000   0.000   0.000   0.000
  0.021  -0.036  -0.154   0.442   0.248  -0.147   0.256   0.140  -0.092   0.136   1.577  -0.278   0.000   0.000   0.000   0.000
  0.082  -0.142  -0.011  -0.075  -0.106   0.050  -0.088  -0.059   0.089   0.001  -0.278   0.189   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023   0.065  -0.037  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.065   0.206  -0.112  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.037  -0.112   0.076   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.006   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005  -0.016   0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.009  -0.006  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.942   0.036   0.024  -0.093  -0.036  -0.290  -0.030  -0.005   0.009  -0.009   0.088   0.044   0.000   0.000   0.000   0.000
  0.036   0.900  -0.064   0.146   0.076  -0.030  -0.255   0.017  -0.011   0.011  -0.153  -0.076   0.000   0.000   0.000   0.000
  0.024  -0.064   0.664   0.255  -0.177  -0.007   0.017  -0.287  -0.030   0.032  -0.044  -0.011   0.000   0.000   0.000   0.000
 -0.093   0.146   0.255   0.353  -0.240   0.008  -0.010  -0.042  -0.246   0.018  -0.103   0.002   0.000   0.000   0.000   0.000
 -0.036   0.076  -0.177  -0.240   0.351  -0.010   0.014   0.017   0.040  -0.249  -0.197  -0.017   0.000   0.000   0.000   0.000
 -0.290  -0.030  -0.007   0.008  -0.010   0.096   0.004   0.020  -0.019   0.010  -0.018  -0.017   0.000   0.000   0.000   0.000
 -0.030  -0.255   0.017  -0.010   0.014   0.004   0.091  -0.033   0.033  -0.019   0.032   0.030   0.000   0.000   0.000   0.000
 -0.005   0.017  -0.287  -0.042   0.017   0.020  -0.033   0.080   0.064   0.001   0.095   0.011   0.000   0.000   0.000   0.000
  0.009  -0.011  -0.030  -0.246   0.040  -0.019   0.033   0.064  -0.025  -0.060  -0.101   0.004   0.000   0.000   0.000   0.000
 -0.009   0.011   0.032   0.018  -0.249   0.010  -0.019   0.001  -0.060   0.054   0.047   0.025   0.000   0.000   0.000   0.000
  0.088  -0.153  -0.044  -0.103  -0.197  -0.018   0.032   0.095  -0.101   0.047   0.274   0.166   0.000   0.000   0.000   0.000
  0.044  -0.076  -0.011   0.002  -0.017  -0.017   0.030   0.011   0.004   0.025   0.166  -0.037   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.016  -0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.009   0.006  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.526   0.253   6.007   6.786
  2        0.386   0.203   6.208   6.797
  3        1.521   3.495   0.000   5.016
  4        1.521   3.495   0.000   5.016
------------------------------------------------
tot        3.954   7.446  12.215  23.615
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.062   0.013   3.280   3.355
  2        0.059   0.002   0.403   0.464
  3        0.013   0.011   0.000   0.024
  4        0.013   0.011   0.000   0.024
------------------------------------------------
tot        0.148   0.037   3.683   3.868
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.33: real time    0.34
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   117.02310   117.02310   117.02310
  Ewald    -479.91984  -743.12192  -426.57585    17.16092   -29.84376   -45.82660
  Hartree   225.39242    71.50326   236.67317    11.19589   -19.47033    -9.69100
  E(xc)    -138.23018  -137.94522  -137.59244     0.21179    -0.36831    -0.54787
  Local    -126.95065   290.25429  -178.88100   -27.40812    47.66453    44.61209
  n-local  -105.02991  -109.61798  -105.82151    -1.47946     2.59422     0.68007
  augment    93.09219    91.75302    90.13856    -0.59650     1.01597     2.53737
  Kinetic   404.35048   414.94447   396.17829    -2.04229     3.55171     7.02049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.27244    -5.20698    -8.85763    -2.95790     5.14397    -1.21543
  in kB    -314.04314  -159.18495  -270.79046   -90.42712   157.25860   -37.15746
  external pressure =     -248.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       52.41
      direct lattice vectors                 reciprocal lattice vectors
    -2.387811329  0.000000095 -1.373044378    -0.323155991  0.157299773 -0.166319788
     0.898505191  3.114953052  1.200242471    -0.016855003  0.314599564  0.029311941
     2.983825162  0.643338205 -5.189064003     0.081609598  0.031145538 -0.141924269

  length of vectors
     2.754431667  3.456996685  6.020255964     0.396024349  0.316411388  0.166651340


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.420E-14 0.709E-15 -.613E-14   -.568E-13 -.204E-13 -.568E-13   -.169E-20 -.635E-21 0.508E-20   0.326E-13 0.611E-14 -.332E-13
   -.715E-12 0.670E-12 0.968E-12   0.142E-13 0.000E+00 0.000E+00   -.169E-20 -.127E-20 0.678E-20   -.159E-13 0.243E-14 0.244E-13
   -.196E+02 -.847E+02 0.341E+02   0.162E+02 0.973E+02 -.282E+02   0.287E+01 -.161E+02 -.498E+01   -.317E-01 -.514E-01 0.551E-01
   0.196E+02 0.847E+02 -.341E+02   -.162E+02 -.973E+02 0.282E+02   -.287E+01 0.161E+02 0.498E+01   0.317E-01 0.514E-01 -.551E-01
 -----------------------------------------------------------------------------------------------
   0.404E-11 0.587E-11 -.222E-11   -.213E-13 0.000E+00 0.000E+00   -.133E-14 0.355E-14 0.000E+00   0.208E-13 -.123E-14 -.387E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.29801      0.32167     -3.28105         0.000000      0.000000      0.000000
      2.07905      1.31308     -3.61561        -0.585697     -3.522028      1.018566
     -0.58453      2.44522     -1.74626         0.585697      3.522028     -1.018566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.75904966 eV

  energy  without entropy=      -22.75904966  energy(sigma->0) =      -22.75904966
 
 d Force =-0.1465700E+01[-0.194E+01,-0.996E+00]  d Energy =-0.3344759E-01-0.143E+01
 d Force = 0.5598325E+02[ 0.535E+02, 0.585E+02]  d Ewald  = 0.1468304E+03-0.908E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.85: real time    2.85


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.1255626E+00  (-0.5134170E+00)
 number of electron      28.0000024 magnetization       4.0000024
 augmentation part        9.6735049 magnetization       2.8310916

 Broyden mixing:
  rms(total) = 0.83611E-01    rms(broyden)= 0.83212E-01
  rms(prec ) = 0.12010E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -537.06848525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.28599200
  PAW double counting   =      1533.77098345    -1533.17444164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -77.90120267
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88452682 eV

  energy without entropy =      -22.88452682  energy(sigma->0) =      -22.88452682


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2290048E-02  (-0.1104058E-01)
 number of electron      28.0000024 magnetization       4.0000010
 augmentation part        9.6446770 magnetization       2.8286690

 Broyden mixing:
  rms(total) = 0.58470E-01    rms(broyden)= 0.58411E-01
  rms(prec ) = 0.90724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -538.13810794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35272333
  PAW double counting   =      1535.76159031    -1535.28080491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.78484495
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88681686 eV

  energy without entropy =      -22.88681686  energy(sigma->0) =      -22.88681686


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.4769343E-03  (-0.9607328E-03)
 number of electron      28.0000024 magnetization       3.9999995
 augmentation part        9.6709375 magnetization       2.8295823

 Broyden mixing:
  rms(total) = 0.44024E-01    rms(broyden)= 0.43990E-01
  rms(prec ) = 0.81366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  0.4758  1.1536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -538.15047344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34445180
  PAW double counting   =      1535.73209880    -1535.18682121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.82822318
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88633993 eV

  energy without entropy =      -22.88633993  energy(sigma->0) =      -22.88633993


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3153167E-02  (-0.3788592E-03)
 number of electron      28.0000024 magnetization       3.9999996
 augmentation part        9.6513616 magnetization       2.8271572

 Broyden mixing:
  rms(total) = 0.17257E-01    rms(broyden)= 0.17225E-01
  rms(prec ) = 0.25779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0573
  2.1164  0.7191  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -538.39276582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34685782
  PAW double counting   =      1536.23361838    -1535.69886887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.57465557
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88318676 eV

  energy without entropy =      -22.88318676  energy(sigma->0) =      -22.88318676


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    85
 total energy-change (2. order) : 0.8923075E-04  (-0.6965035E-04)
 number of electron      28.0000024 magnetization       4.0000000
 augmentation part        9.6560962 magnetization       2.8287163

 Broyden mixing:
  rms(total) = 0.53337E-02    rms(broyden)= 0.53243E-02
  rms(prec ) = 0.63026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0501
  2.2342  0.3342  0.6742  0.9579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -538.38727296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34710090
  PAW double counting   =      1536.19529334    -1535.64023070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.60061541
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88309753 eV

  energy without entropy =      -22.88309753  energy(sigma->0) =      -22.88309753


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    53
 total energy-change (2. order) :-0.8499200E-04  (-0.6234197E-05)
 number of electron      28.0000024 magnetization       4.0000000
 augmentation part        9.6560962 magnetization       2.8287163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.73508918
  Ewald energy   TEWEN  =     -1643.18060136
  -Hartree energ DENC   =      -538.38995903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34779176
  PAW double counting   =      1536.17790098    -1535.62572387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -76.59581966
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -22.88318252 eV

  energy without entropy =      -22.88318252  energy(sigma->0) =      -22.88318252


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.4690       2 -46.7725       3 -72.1393       4 -72.1393
 
 
 
 E-fermi :   1.9273     XC(G=0): -10.4125     alpha+bet : -8.7560


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.6520      1.00000
      2     -14.9558      1.00000
      3      -4.0908      1.00000
      4      -2.9790      1.00000
      5      -2.4360      1.00000
      6      -2.3439      1.00000
      7      -2.1029      1.00000
      8      -1.8390      1.00000
      9      -0.8749      1.00000
     10      -0.6079      1.00000
     11      -0.2193      1.00000
     12      -0.1058      1.00000
     13       0.0936      1.00000
     14       0.4467      1.00000
     15       1.5964      1.00000
     16       1.6004      1.00000
     17       4.0562      0.00000
     18       4.3222      0.00000
     19       4.4720      0.00000
     20       7.2761      0.00000
     21       9.5020      0.00000
     22      14.6633      0.00000
     23      15.3804      0.00000
     24      16.2255      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5751      1.00000
      2     -14.9228      1.00000
      3      -3.5967      1.00000
      4      -1.4851      1.00000
      5      -0.3466      1.00000
      6      -0.2069      1.00000
      7       0.0415      1.00000
      8       0.1852      1.00000
      9       0.3261      1.00000
     10       0.8497      1.00000
     11       1.1901      1.00000
     12       1.4153      1.00000
     13       2.7301      0.00000
     14       4.7276      0.00000
     15       4.7458      0.00000
     16       5.2663      0.00000
     17       5.7765      0.00000
     18       5.8104      0.00000
     19       6.4002      0.00000
     20       7.7612      0.00000
     21      10.0450      0.00000
     22      15.3203      0.00000
     23      15.8880      0.00000
     24      17.0766      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.558  -0.012  -0.007   0.225   0.009   0.545  -0.004  -0.005
 -0.012 -10.543   0.192  -0.270  -0.120  -0.004   0.549  -0.036
 -0.007   0.192 -10.333  -0.352   0.170  -0.005  -0.036   0.507
  0.225  -0.270  -0.352  -9.945   0.232  -0.048   0.054   0.064
  0.009  -0.120   0.170   0.232 -10.103  -0.005   0.034  -0.044
  0.545  -0.004  -0.005  -0.048  -0.005   0.444  -0.003  -0.003
 -0.004   0.549  -0.036   0.054   0.034  -0.003   0.448   0.019
 -0.005  -0.036   0.507   0.064  -0.044  -0.003   0.019   0.466
 -0.048   0.054   0.064   0.423  -0.066   0.021  -0.026  -0.036
 -0.005   0.034  -0.044  -0.066   0.422   0.000  -0.009   0.016
  0.020  -0.035   0.023  -0.033   0.001  -0.004   0.007  -0.004
 -0.003   0.005  -0.002   0.004   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.310   0.200   0.123  -0.199  -0.152  -0.745  -0.043  -0.028
  0.200  -4.543  -0.114   0.413   0.207  -0.043  -0.695   0.016
  0.123  -0.114  -5.417   0.933  -0.733  -0.028   0.016  -0.554
 -0.199   0.413   0.933  -6.559  -0.937   0.024  -0.063  -0.159
 -0.152   0.207  -0.733  -0.937  -6.727   0.023  -0.022   0.118
 -0.745  -0.043  -0.028   0.024   0.023   1.082   0.019   0.010
 -0.043  -0.695   0.016  -0.063  -0.022   0.019   1.060  -0.013
 -0.028   0.016  -0.554  -0.159   0.118   0.010  -0.013   0.969
  0.024  -0.063  -0.159  -0.377   0.136  -0.024   0.044   0.096
  0.023  -0.022   0.118   0.136  -0.366  -0.016   0.025  -0.076
 -0.002   0.003   0.016  -0.025  -0.001  -0.001   0.003  -0.003
 -0.001   0.001  -0.002   0.003   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.989  -0.030  -0.003   0.055   0.044  -0.255  -0.085  -0.028   0.085   0.008   0.020   0.080   0.000   0.000   0.000   0.000
 -0.030   1.024   0.016  -0.088  -0.083  -0.085  -0.156   0.081  -0.126  -0.032  -0.034  -0.139   0.000   0.000   0.000   0.000
 -0.003   0.016   1.223  -0.194   0.178  -0.027   0.080  -0.069  -0.264   0.071  -0.158  -0.013   0.000   0.000   0.000   0.000
  0.055  -0.088  -0.194   1.533   0.296   0.088  -0.131  -0.260   0.215   0.134   0.450  -0.076   0.000   0.000   0.000   0.000
  0.044  -0.083   0.178   0.296   1.644   0.012  -0.039   0.075   0.127  -0.008   0.249  -0.110   0.000   0.000   0.000   0.000
 -0.255  -0.085  -0.027   0.088   0.012   0.138  -0.053  -0.007   0.049   0.015  -0.144   0.051   0.000   0.000   0.000   0.000
 -0.085  -0.156   0.080  -0.131  -0.039  -0.053   0.200   0.035  -0.070  -0.039   0.251  -0.088   0.000   0.000   0.000   0.000
 -0.028   0.081  -0.069  -0.260   0.075  -0.007   0.035   0.222  -0.086   0.017   0.146  -0.063   0.000   0.000   0.000   0.000
  0.085  -0.126  -0.264   0.215   0.127   0.049  -0.070  -0.086   0.233  -0.057  -0.093   0.090   0.000   0.000   0.000   0.000
  0.008  -0.032   0.071   0.134  -0.008   0.015  -0.039   0.017  -0.057   0.117   0.145  -0.004   0.000   0.000   0.000   0.000
  0.020  -0.034  -0.158   0.450   0.249  -0.144   0.251   0.146  -0.093   0.145   1.582  -0.288   0.000   0.000   0.000   0.000
  0.080  -0.139  -0.013  -0.076  -0.110   0.051  -0.088  -0.063   0.090  -0.004  -0.288   0.189   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023   0.064  -0.037  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.064   0.210  -0.114  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.037  -0.114   0.077   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.006   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005  -0.017   0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.009  -0.006  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.942   0.034   0.022  -0.090  -0.038  -0.293  -0.031  -0.006   0.009  -0.010   0.087   0.042   0.000   0.000   0.000   0.000
  0.034   0.902  -0.060   0.143   0.078  -0.031  -0.257   0.018  -0.011   0.013  -0.152  -0.073   0.000   0.000   0.000   0.000
  0.022  -0.060   0.661   0.258  -0.177  -0.008   0.019  -0.287  -0.031   0.033  -0.045  -0.012   0.000   0.000   0.000   0.000
 -0.090   0.143   0.258   0.348  -0.239   0.008  -0.010  -0.044  -0.246   0.018  -0.101   0.005   0.000   0.000   0.000   0.000
 -0.038   0.078  -0.177  -0.239   0.351  -0.011   0.017   0.018   0.040  -0.249  -0.195  -0.015   0.000   0.000   0.000   0.000
 -0.293  -0.031  -0.008   0.008  -0.011   0.099   0.004   0.020  -0.019   0.011  -0.016  -0.017   0.000   0.000   0.000   0.000
 -0.031  -0.257   0.019  -0.010   0.017   0.004   0.094  -0.034   0.034  -0.021   0.028   0.029   0.000   0.000   0.000   0.000
 -0.006   0.018  -0.287  -0.044   0.018   0.020  -0.034   0.079   0.066  -0.000   0.095   0.011   0.000   0.000   0.000   0.000
  0.009  -0.011  -0.031  -0.246   0.040  -0.019   0.034   0.066  -0.028  -0.062  -0.104   0.004   0.000   0.000   0.000   0.000
 -0.010   0.013   0.033   0.018  -0.249   0.011  -0.021  -0.000  -0.062   0.051   0.044   0.025   0.000   0.000   0.000   0.000
  0.087  -0.152  -0.045  -0.101  -0.195  -0.016   0.028   0.095  -0.104   0.044   0.262   0.164   0.000   0.000   0.000   0.000
  0.042  -0.073  -0.012   0.005  -0.015  -0.017   0.029   0.011   0.004   0.025   0.164  -0.040   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.016  -0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.009   0.006  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.529   0.258   6.009   6.796
  2        0.391   0.211   6.209   6.811
  3        1.522   3.497   0.000   5.019
  4        1.522   3.497   0.000   5.019
------------------------------------------------
tot        3.965   7.463  12.217  23.645
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.058   0.013   3.276   3.347
  2        0.057   0.002   0.419   0.479
  3        0.012   0.011   0.000   0.023
  4        0.012   0.011   0.000   0.023
------------------------------------------------
tot        0.140   0.036   3.695   3.872
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.34: real time    0.34
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   116.73509   116.73509   116.73509
  Ewald    -469.52903  -755.91060  -417.74100    19.93859   -34.67432   -44.48992
  Hartree   232.15747    64.30094   241.92900    12.67825   -22.04825    -8.39446
  E(xc)    -138.25364  -137.96473  -137.60779     0.21580    -0.37533    -0.55483
  Local    -144.10370   310.16548  -192.83115   -31.68512    55.10251    41.86056
  n-local  -104.86091  -109.59356  -105.67824    -1.54562     2.70775     0.70214
  augment    93.15562    91.69994    90.16261    -0.59508     1.01497     2.57119
  Kinetic   404.36346   415.01247   395.97331    -2.10041     3.65291     7.20778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.33567    -5.55496    -9.05812    -3.09372     5.38017    -1.09752
  in kB    -315.19861  -169.40516  -276.23817   -94.34658   164.07480   -33.47010
  external pressure =     -253.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       52.54
      direct lattice vectors                 reciprocal lattice vectors
    -2.372506017  0.000000097 -1.364243487    -0.325358756  0.156236558 -0.167187442
     0.894060175  3.135549464  1.190263732    -0.017199834  0.312473133  0.029911625
     2.990135107  0.662365403 -5.200037389     0.081421766  0.030534536 -0.141597616

  length of vectors
     2.736776405  3.470985709  6.034900557     0.397768554  0.314372388  0.166167827


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.742E-14 0.167E-14 -.129E-13   -.426E-13 -.178E-14 0.284E-13   0.000E+00 0.106E-21 0.847E-21   -.801E-13 -.258E-13 0.173E-12
   -.732E-12 0.717E-12 0.986E-12   -.142E-13 0.000E+00 -.284E-13   0.000E+00 -.847E-21 0.000E+00   -.386E-13 -.359E-13 -.598E-13
   -.204E+02 -.873E+02 0.356E+02   0.170E+02 0.999E+02 -.296E+02   0.283E+01 -.161E+02 -.493E+01   -.154E-01 -.452E-01 0.268E-01
   0.204E+02 0.873E+02 -.356E+02   -.170E+02 -.999E+02 0.296E+02   -.283E+01 0.161E+02 0.493E+01   0.154E-01 0.452E-01 -.268E-01
 -----------------------------------------------------------------------------------------------
   -.379E-11 -.395E-11 0.482E-11   -.142E-13 0.000E+00 0.000E+00   0.444E-15 -.355E-14 0.000E+00   0.151E-12 0.293E-12 -.134E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.30881      0.33118     -3.28214         0.000000     -0.000000     -0.000000
      2.08415      1.31322     -3.62447        -0.602737     -3.501517      1.048199
     -0.57246      2.48469     -1.74955         0.602737      3.501517     -1.048199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.88318252 eV

  energy  without entropy=      -22.88318252  energy(sigma->0) =      -22.88318252
 
 d Force = 0.1366850E+00[ 0.136E+00, 0.137E+00]  d Energy = 0.1241329E+00 0.126E-01
 d Force =-0.3837765E+01[-0.389E+01,-0.379E+01]  d Ewald  =-0.6436667E+01 0.260E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.124133  1 .order   -0.123123   -0.125646   -0.120601
  (g-gl).g = 0.467E+01      g.g   = 0.476E+01  gl.gl    = 0.537E+00
 g(Force)  = 0.133E+01   g(Stress)= 0.343E+01 ortho     = 0.924E-01
 gamma     =   8.68975
 trial     =   0.02258
 opt step  =   0.09033  (harmonic =   0.56240) maximal distance =0.07635974
 next E    =   -24.323640   (d E  =  -1.56459)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    1.85: real time    1.86


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3576479E+00  (-0.4627221E+01)
 number of electron      28.0000008 magnetization       3.9999998
 augmentation part        9.6933249 magnetization       2.8780227

 Broyden mixing:
  rms(total) = 0.24798E+00    rms(broyden)= 0.24674E+00
  rms(prec ) = 0.35351E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -549.97066896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.19528764
  PAW double counting   =      1536.14899684    -1535.59833467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.79121678
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.24074540 eV

  energy without entropy =      -23.24074540  energy(sigma->0) =      -23.24074540


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2740937E-01  (-0.1010259E+00)
 number of electron      28.0000008 magnetization       3.9999998
 augmentation part        9.6015831 magnetization       2.8715184

 Broyden mixing:
  rms(total) = 0.17711E+00    rms(broyden)= 0.17692E+00
  rms(prec ) = 0.27451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7388
  0.7388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -552.83357428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35464232
  PAW double counting   =      1542.23869155    -1542.08253275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.72057216
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.26815478 eV

  energy without entropy =      -23.26815478  energy(sigma->0) =      -23.26815478


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5341590E-02  (-0.8281675E-02)
 number of electron      28.0000008 magnetization       3.9999997
 augmentation part        9.6882924 magnetization       2.8730385

 Broyden mixing:
  rms(total) = 0.13263E+00    rms(broyden)= 0.13253E+00
  rms(prec ) = 0.24379E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  0.4628  1.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -552.91280898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.33285704
  PAW double counting   =      1542.28061786    -1541.90950884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.82916080
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.26281319 eV

  energy without entropy =      -23.26281319  energy(sigma->0) =      -23.26281319


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2841102E-01  (-0.3390967E-02)
 number of electron      28.0000008 magnetization       3.9999997
 augmentation part        9.6302272 magnetization       2.8671453

 Broyden mixing:
  rms(total) = 0.54443E-01    rms(broyden)= 0.54317E-01
  rms(prec ) = 0.82591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  0.3263  0.7111  2.0957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -553.87096553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35182112
  PAW double counting   =      1544.20993912    -1543.85101618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.84937124
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.23440217 eV

  energy without entropy =      -23.23440217  energy(sigma->0) =      -23.23440217


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.5229907E-03  (-0.6603996E-03)
 number of electron      28.0000007 magnetization       3.9999997
 augmentation part        9.6364487 magnetization       2.8707323

 Broyden mixing:
  rms(total) = 0.15289E-01    rms(broyden)= 0.15251E-01
  rms(prec ) = 0.20635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0553
  2.2415  0.3287  0.6699  0.9812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -553.93908627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34865380
  PAW double counting   =      1544.30329333    -1543.90877374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.81315685
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.23387918 eV

  energy without entropy =      -23.23387918  energy(sigma->0) =      -23.23387918


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    67
 total energy-change (2. order) :-0.5567318E-03  (-0.4389304E-04)
 number of electron      28.0000007 magnetization       3.9999997
 augmentation part        9.6399296 magnetization       2.8739684

 Broyden mixing:
  rms(total) = 0.80899E-02    rms(broyden)= 0.80741E-02
  rms(prec ) = 0.11224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1283
  2.1179  0.3298  0.6574  1.5288  1.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -553.87105747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.34720766
  PAW double counting   =      1544.07276254    -1543.65690306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.90163611
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.23443591 eV

  energy without entropy =      -23.23443591  energy(sigma->0) =      -23.23443591


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1692191E-03  (-0.2141334E-04)
 number of electron      28.0000007 magnetization       3.9999997
 augmentation part        9.6399296 magnetization       2.8739684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94863829
  Ewald energy   TEWEN  =     -1622.82158722
  -Hartree energ DENC   =      -553.88823578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35388218
  PAW double counting   =      1543.93947490    -1543.52879728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -80.88611968
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.23460513 eV

  energy without entropy =      -23.23460513  energy(sigma->0) =      -23.23460513


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.5229       2 -46.9079       3 -72.3595       4 -72.3595
 
 
 
 E-fermi :   1.7851     XC(G=0): -10.3627     alpha+bet : -8.6970


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.8654      1.00000
      2     -15.1635      1.00000
      3      -4.2697      1.00000
      4      -3.0928      1.00000
      5      -2.4701      1.00000
      6      -2.4307      1.00000
      7      -2.1037      1.00000
      8      -1.9631      1.00000
      9      -1.0455      1.00000
     10      -0.7041      1.00000
     11      -0.4781      1.00000
     12      -0.2557      1.00000
     13      -0.1172      1.00000
     14       0.2642      1.00000
     15       1.3791      1.00000
     16       1.5452      1.00000
     17       3.9483      0.00000
     18       4.2919      0.00000
     19       4.3545      0.00000
     20       7.1515      0.00000
     21       9.3675      0.00000
     22      14.1753      0.00000
     23      15.1620      0.00000
     24      16.1523      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7987      1.00000
      2     -15.1420      1.00000
      3      -3.8209      1.00000
      4      -1.6210      1.00000
      5      -0.4868      1.00000
      6      -0.4677      1.00000
      7      -0.0783      1.00000
      8       0.0704      1.00000
      9       0.1550      1.00000
     10       0.6520      1.00000
     11       1.0782      1.00000
     12       1.3448      1.00000
     13       2.5382      0.00000
     14       4.7185      0.00000
     15       4.7229      0.00000
     16       5.2539      0.00000
     17       5.7251      0.00000
     18       5.8242      0.00000
     19       6.4100      0.00000
     20       7.6163      0.00000
     21       9.9000      0.00000
     22      14.9126      0.00000
     23      15.5831      0.00000
     24      16.9956      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.605  -0.011  -0.004   0.218   0.011   0.557  -0.003  -0.006
 -0.011 -10.592   0.184  -0.261  -0.120  -0.003   0.561  -0.034
 -0.004   0.184 -10.340  -0.371   0.185  -0.006  -0.034   0.512
  0.218  -0.261  -0.371  -9.960   0.213  -0.047   0.052   0.068
  0.011  -0.120   0.185   0.213 -10.128  -0.006   0.035  -0.046
  0.557  -0.003  -0.006  -0.047  -0.006   0.439  -0.003  -0.002
 -0.003   0.561  -0.034   0.052   0.035  -0.003   0.443   0.019
 -0.006  -0.034   0.512   0.068  -0.046  -0.002   0.019   0.466
 -0.047   0.052   0.068   0.429  -0.063   0.020  -0.026  -0.038
 -0.006   0.035  -0.046  -0.063   0.431   0.000  -0.009   0.018
  0.020  -0.035   0.022  -0.032   0.001  -0.004   0.007  -0.004
 -0.003   0.005  -0.002   0.004   0.001   0.001  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.336   0.196   0.103  -0.182  -0.178  -0.736  -0.042  -0.025
  0.196  -4.564  -0.071   0.390   0.247  -0.042  -0.687   0.009
  0.103  -0.071  -5.476   0.963  -0.743  -0.025   0.009  -0.540
 -0.182   0.390   0.963  -6.633  -0.932   0.021  -0.060  -0.164
 -0.178   0.247  -0.743  -0.932  -6.772   0.027  -0.028   0.120
 -0.736  -0.042  -0.025   0.021   0.027   1.080   0.019   0.008
 -0.042  -0.687   0.009  -0.060  -0.028   0.019   1.058  -0.009
 -0.025   0.009  -0.540  -0.164   0.120   0.008  -0.009   0.964
  0.021  -0.060  -0.164  -0.360   0.135  -0.022   0.042   0.099
  0.027  -0.028   0.120   0.135  -0.354  -0.019   0.029  -0.077
 -0.001   0.002   0.017  -0.027  -0.001  -0.002   0.003  -0.003
 -0.001   0.001  -0.002   0.003   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.986  -0.032   0.003   0.051   0.052  -0.269  -0.089  -0.029   0.083   0.008   0.019   0.077   0.000   0.000   0.000   0.000
 -0.032   1.024   0.005  -0.083  -0.095  -0.089  -0.165   0.079  -0.125  -0.031  -0.034  -0.134   0.000   0.000   0.000   0.000
  0.003   0.005   1.225  -0.201   0.178  -0.028   0.078  -0.058  -0.285   0.076  -0.173  -0.019   0.000   0.000   0.000   0.000
  0.051  -0.083  -0.201   1.547   0.304   0.086  -0.129  -0.281   0.252   0.149   0.475  -0.077   0.000   0.000   0.000   0.000
  0.052  -0.095   0.178   0.304   1.649   0.012  -0.038   0.081   0.142   0.012   0.253  -0.122   0.000   0.000   0.000   0.000
 -0.269  -0.089  -0.028   0.086   0.012   0.146  -0.053  -0.008   0.048   0.017  -0.135   0.050   0.000   0.000   0.000   0.000
 -0.089  -0.165   0.078  -0.129  -0.038  -0.053   0.207   0.033  -0.071  -0.040   0.235  -0.086   0.000   0.000   0.000   0.000
 -0.029   0.079  -0.058  -0.281   0.081  -0.008   0.033   0.236  -0.098   0.016   0.163  -0.076   0.000   0.000   0.000   0.000
  0.083  -0.125  -0.285   0.252   0.142   0.048  -0.071  -0.098   0.256  -0.059  -0.093   0.095   0.000   0.000   0.000   0.000
  0.008  -0.031   0.076   0.149   0.012   0.017  -0.040   0.016  -0.059   0.120   0.174  -0.020   0.000   0.000   0.000   0.000
  0.019  -0.034  -0.173   0.475   0.253  -0.135   0.235   0.163  -0.093   0.174   1.605  -0.316   0.000   0.000   0.000   0.000
  0.077  -0.134  -0.019  -0.077  -0.122   0.050  -0.086  -0.076   0.095  -0.020  -0.316   0.192   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.024   0.059  -0.034  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.059   0.220  -0.120  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.034  -0.120   0.081   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.006   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005  -0.018   0.010   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.010  -0.006  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.943   0.032   0.017  -0.085  -0.044  -0.305  -0.037  -0.008   0.010  -0.012   0.084   0.040   0.000   0.000   0.000   0.000
  0.032   0.906  -0.049   0.135   0.088  -0.037  -0.263   0.021  -0.011   0.017  -0.146  -0.070   0.000   0.000   0.000   0.000
  0.017  -0.049   0.649   0.267  -0.182  -0.010   0.022  -0.290  -0.036   0.037  -0.044  -0.014   0.000   0.000   0.000   0.000
 -0.085   0.135   0.267   0.336  -0.232   0.008  -0.009  -0.048  -0.246   0.020  -0.096   0.010   0.000   0.000   0.000   0.000
 -0.044   0.088  -0.182  -0.232   0.348  -0.016   0.024   0.022   0.041  -0.249  -0.188  -0.013   0.000   0.000   0.000   0.000
 -0.305  -0.037  -0.010   0.008  -0.016   0.109   0.003   0.021  -0.019   0.013  -0.012  -0.016   0.000   0.000   0.000   0.000
 -0.037  -0.263   0.022  -0.009   0.024   0.003   0.106  -0.036   0.034  -0.023   0.021   0.028   0.000   0.000   0.000   0.000
 -0.008   0.021  -0.290  -0.048   0.022   0.021  -0.036   0.077   0.072  -0.005   0.096   0.011   0.000   0.000   0.000   0.000
  0.010  -0.011  -0.036  -0.246   0.041  -0.019   0.034   0.072  -0.035  -0.065  -0.112   0.005   0.000   0.000   0.000   0.000
 -0.012   0.017   0.037   0.020  -0.249   0.013  -0.023  -0.005  -0.065   0.043   0.035   0.025   0.000   0.000   0.000   0.000
  0.084  -0.146  -0.044  -0.096  -0.188  -0.012   0.021   0.096  -0.112   0.035   0.225   0.159   0.000   0.000   0.000   0.000
  0.040  -0.070  -0.014   0.010  -0.013  -0.016   0.028   0.011   0.005   0.025   0.159  -0.046   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.016  -0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.009   0.006  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.540   0.271   6.020   6.830
  2        0.409   0.236   6.210   6.855
  3        1.525   3.504   0.000   5.029
  4        1.525   3.504   0.000   5.029
------------------------------------------------
tot        3.999   7.514  12.229  23.742
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.047   0.013   3.260   3.320
  2        0.052   0.002   0.483   0.537
  3        0.009   0.006   0.000   0.015
  4        0.009   0.006   0.000   0.015
------------------------------------------------
tot        0.116   0.027   3.743   3.886
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.34: real time    0.34
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   115.94864   115.94864   115.94864
  Ewald    -435.96606  -797.37126  -389.48435    29.14880   -50.69147   -39.93139
  Hartree   254.02319    40.72275   259.09171    17.60341   -30.61342    -4.35422
  E(xc)    -138.31448  -138.01624  -137.64943     0.23088    -0.40137    -0.57136
  Local    -199.47644   374.86349  -237.90650   -45.84706    79.73107    33.01433
  n-local  -104.30338  -109.39639  -105.24498    -1.72090     3.00946     0.80896
  augment    93.38522    91.55341    90.28879    -0.61070     1.04496     2.66008
  Kinetic   404.36161   415.09807   395.41512    -2.28913     3.98118     7.68566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.34174    -6.59754    -9.54097    -3.48481     6.06031    -0.68793
  in kB    -313.25893  -199.84423  -289.00286  -105.55744   183.57121   -20.83794
  external pressure =     -267.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       52.89
      direct lattice vectors                 reciprocal lattice vectors
    -2.326590080  0.000000105 -1.337840814    -0.332108717  0.153144072 -0.169914937
     0.880725126  3.197338703  1.160327515    -0.018197100  0.306288161  0.031645936
     3.009064940  0.719446998 -5.232957547     0.080870903  0.028762357 -0.140639630

  length of vectors
     2.683810620  3.513546851  6.079138137     0.403262188  0.308455892  0.164763107


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.707E-14 0.319E-14 -.108E-13   -.284E-13 -.622E-14 0.000E+00   0.000E+00 0.424E-21 -.339E-20   0.205E-13 0.395E-13 -.485E-13
   -.735E-12 0.827E-12 0.101E-11   0.000E+00 -.426E-13 -.284E-13   -.508E-20 0.551E-20 0.000E+00   -.831E-14 -.323E-13 0.321E-13
   -.230E+02 -.947E+02 0.400E+02   0.197E+02 0.107E+03 -.342E+02   0.269E+01 -.159E+02 -.468E+01   -.379E-01 -.214E-01 0.659E-01
   0.230E+02 0.947E+02 -.400E+02   -.197E+02 -.107E+03 0.342E+02   -.269E+01 0.159E+02 0.468E+01   0.379E-01 0.214E-01 -.659E-01
 -----------------------------------------------------------------------------------------------
   -.334E-11 -.236E-11 0.271E-11   -.142E-13 0.000E+00 -.284E-13   0.444E-15 0.178E-14 0.888E-15   0.583E-15 -.342E-13 -.137E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      0.34124      0.35972     -3.28540         0.000000      0.000000      0.000000
      2.09922      1.31245     -3.65068        -0.668951     -3.459014      1.163348
     -0.53602      2.60434     -1.75979         0.668951      3.459014     -1.163348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.23460513 eV

  energy  without entropy=      -23.23460513  energy(sigma->0) =      -23.23460513
 
 d Force = 0.4131182E+00[ 0.411E+00, 0.415E+00]  d Energy = 0.3514226E+00 0.617E-01
 d Force =-0.1228042E+02[-0.127E+02,-0.118E+02]  d Ewald  =-0.2035901E+02 0.808E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.03: real time    2.04


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.23: real time    0.23

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.5774572E+00  (-0.1843086E+02)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.7090101 magnetization       2.9769482

 Broyden mixing:
  rms(total) = 0.49018E+00    rms(broyden)= 0.48751E+00
  rms(prec ) = 0.69194E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -581.92649472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.18432896
  PAW double counting   =      1543.87266448    -1543.47361923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.49782813
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.81189310 eV

  energy without entropy =      -23.81189310  energy(sigma->0) =      -23.81189310


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1990894E+00  (-0.4621963E+00)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.5095166 magnetization       2.9714933

 Broyden mixing:
  rms(total) = 0.37920E+00    rms(broyden)= 0.37877E+00
  rms(prec ) = 0.59195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -586.20992324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35383518
  PAW double counting   =      1556.49953612    -1557.02724026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.65624583
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -24.01098248 eV

  energy without entropy =      -24.01098248  energy(sigma->0) =      -24.01098248


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3653783E-01  (-0.3212576E-01)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.7096923 magnetization       2.9676450

 Broyden mixing:
  rms(total) = 0.26652E+00    rms(broyden)= 0.26627E+00
  rms(prec ) = 0.48170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  0.4251  1.1034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -586.41579646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.31222924
  PAW double counting   =      1557.07712300    -1557.15223160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.82482438
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.97444466 eV

  energy without entropy =      -23.97444466  energy(sigma->0) =      -23.97444466


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1072882E+00  (-0.1321814E-01)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.5939799 magnetization       2.9681582

 Broyden mixing:
  rms(total) = 0.13413E+00    rms(broyden)= 0.13377E+00
  rms(prec ) = 0.21142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0100
  0.3024  0.6894  2.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.22046903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37911958
  PAW double counting   =      1562.90020441    -1562.92716249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.02790448
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86715647 eV

  energy without entropy =      -23.86715647  energy(sigma->0) =      -23.86715647


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3334939E-02  (-0.3369313E-02)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.5934749 magnetization       2.9752426

 Broyden mixing:
  rms(total) = 0.41373E-01    rms(broyden)= 0.41207E-01
  rms(prec ) = 0.73717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0536
  2.2404  0.3127  0.6710  0.9903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.74570108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37363573
  PAW double counting   =      1564.10442725    -1564.07936377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -89.54587520
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86382153 eV

  energy without entropy =      -23.86382153  energy(sigma->0) =      -23.86382153


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1604458E-02  (-0.3861561E-03)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.6032900 magnetization       2.9859288

 Broyden mixing:
  rms(total) = 0.27065E-01    rms(broyden)= 0.26977E-01
  rms(prec ) = 0.46247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0911
  2.0932  0.3117  1.3024  1.0920  0.6563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.30884289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.35402115
  PAW double counting   =      1563.06654319    -1562.92957091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.07663207
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86542599 eV

  energy without entropy =      -23.86542599  energy(sigma->0) =      -23.86542599


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    91
 total energy-change (2. order) :-0.9981133E-03  (-0.1763862E-03)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.6105437 magnetization       2.9945206

 Broyden mixing:
  rms(total) = 0.19658E-01    rms(broyden)= 0.19593E-01
  rms(prec ) = 0.32001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2046
  2.3049  2.3049  1.0329  0.3118  0.6364  0.6364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.26709739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37413221
  PAW double counting   =      1562.66307094    -1562.49374782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.17183759
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86642410 eV

  energy without entropy =      -23.86642410  energy(sigma->0) =      -23.86642410


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    89
 total energy-change (2. order) :-0.7176867E-03  (-0.1445903E-03)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.6074547 magnetization       3.0022844

 Broyden mixing:
  rms(total) = 0.95683E-02    rms(broyden)= 0.94542E-02
  rms(prec ) = 0.13825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  3.1908  2.5402  0.3117  1.1305  0.7658  0.7140  0.7140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.25342569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37365241
  PAW double counting   =      1562.48689722    -1562.33315958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.17016170
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86714179 eV

  energy without entropy =      -23.86714179  energy(sigma->0) =      -23.86714179


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    79
 total energy-change (2. order) :-0.4815429E-03  (-0.7329687E-04)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.6093859 magnetization       3.0089717

 Broyden mixing:
  rms(total) = 0.47301E-02    rms(broyden)= 0.45375E-02
  rms(prec ) = 0.59048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3323
  3.6712  2.4581  0.3117  1.1724  0.8723  0.8723  0.6503  0.6503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.18158736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37238609
  PAW double counting   =      1562.29671655    -1562.13542098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.24877317
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86762333 eV

  energy without entropy =      -23.86762333  energy(sigma->0) =      -23.86762333


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    54
 total energy-change (2. order) :-0.1620907E-03  (-0.1223581E-04)
 number of electron      28.0000019 magnetization       3.9999999
 augmentation part        9.6093859 magnetization       3.0089717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.71385098
  Ewald energy   TEWEN  =     -1577.33293490
  -Hartree energ DENC   =      -589.14421732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.37176033
  PAW double counting   =      1562.31630805    -1562.15933264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.28135939
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.86778542 eV

  energy without entropy =      -23.86778542  energy(sigma->0) =      -23.86778542


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.3868       2 -47.3443       3 -72.9185       4 -72.9185
 
 
 
 E-fermi :   1.6549     XC(G=0): -10.2772     alpha+bet : -8.6044


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.3935      1.00000
      2     -15.6648      1.00000
      3      -4.7043      1.00000
      4      -3.2323      1.00000
      5      -2.4018      1.00000
      6      -2.3540      1.00000
      7      -2.1062      1.00000
      8      -1.8199      1.00000
      9      -1.2706      1.00000
     10      -1.0848      1.00000
     11      -1.0642      1.00000
     12      -0.7333      1.00000
     13      -0.6725      1.00000
     14      -0.2052      1.00000
     15       0.9086      1.00000
     16       1.3999      1.00000
     17       3.4559      0.00000
     18       4.1128      0.00000
     19       4.1163      0.00000
     20       7.0454      0.00000
     21       9.0693      0.00000
     22      13.2137      0.00000
     23      14.7615      0.00000
     24      16.1759      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.3809      1.00000
      2     -15.7005      1.00000
      3      -4.3714      1.00000
      4      -1.8887      1.00000
      5      -1.0649      1.00000
      6      -0.6944      1.00000
      7      -0.4177      1.00000
      8      -0.3287      1.00000
      9      -0.1859      1.00000
     10       0.0952      1.00000
     11       0.9395      1.00000
     12       1.1160      1.00000
     13       2.2480      0.00000
     14       4.6544      0.00000
     15       4.8594      0.00000
     16       5.1327      0.00000
     17       5.6814      0.00000
     18       6.1205      0.00000
     19       6.5761      0.00000
     20       7.4173      0.00000
     21       9.6004      0.00000
     22      13.9508      0.00000
     23      15.1323      0.00000
     24      16.9805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.508   0.010  -0.006   0.194   0.004   0.526  -0.008  -0.005
  0.010 -10.519   0.169  -0.231  -0.098  -0.008   0.536  -0.030
 -0.006   0.169 -10.205  -0.389   0.242  -0.005  -0.030   0.479
  0.194  -0.231  -0.389  -9.856   0.199  -0.041   0.045   0.069
  0.004  -0.098   0.242   0.199  -9.956  -0.005   0.031  -0.057
  0.526  -0.008  -0.005  -0.041  -0.005   0.447  -0.001  -0.002
 -0.008   0.536  -0.030   0.045   0.031  -0.001   0.448   0.017
 -0.005  -0.030   0.479   0.069  -0.057  -0.002   0.017   0.479
 -0.041   0.045   0.069   0.401  -0.064   0.018  -0.023  -0.041
 -0.005   0.031  -0.057  -0.064   0.385  -0.001  -0.006   0.023
  0.018  -0.031   0.028  -0.038   0.005  -0.004   0.007  -0.005
 -0.002   0.004  -0.003   0.004  -0.000   0.001  -0.001   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.217   0.199   0.079  -0.148  -0.183  -0.767  -0.044  -0.020
  0.199  -4.449  -0.027   0.332   0.255  -0.044  -0.716   0.003
  0.079  -0.027  -5.459   0.982  -0.809  -0.020   0.003  -0.548
 -0.148   0.332   0.982  -6.627  -0.971   0.017  -0.051  -0.169
 -0.183   0.255  -0.809  -0.971  -6.864   0.028  -0.029   0.129
 -0.767  -0.044  -0.020   0.017   0.028   1.090   0.018   0.006
 -0.044  -0.716   0.003  -0.051  -0.029   0.018   1.069  -0.004
 -0.020   0.003  -0.548  -0.169   0.129   0.006  -0.004   0.964
  0.017  -0.051  -0.169  -0.366   0.138  -0.018   0.036   0.100
  0.028  -0.029   0.129   0.138  -0.352  -0.019   0.030  -0.084
 -0.001   0.001   0.022  -0.031   0.002  -0.001   0.002  -0.004
 -0.001   0.001  -0.003   0.004  -0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.979  -0.035   0.007   0.041   0.055  -0.295  -0.099  -0.028   0.076   0.007   0.021   0.068   0.000   0.000   0.000   0.000
 -0.035   1.020  -0.008  -0.069  -0.097  -0.099  -0.179   0.073  -0.116  -0.027  -0.036  -0.119   0.000   0.000   0.000   0.000
  0.007  -0.008   1.224  -0.201   0.192  -0.028   0.072  -0.034  -0.327   0.092  -0.217  -0.017   0.000   0.000   0.000   0.000
  0.041  -0.069  -0.201   1.570   0.341   0.078  -0.119  -0.321   0.337   0.193   0.533  -0.094   0.000   0.000   0.000   0.000
  0.055  -0.097   0.192   0.341   1.707   0.011  -0.032   0.099   0.182   0.077   0.244  -0.138   0.000   0.000   0.000   0.000
 -0.295  -0.099  -0.028   0.078   0.011   0.161  -0.048  -0.013   0.044   0.017  -0.117   0.043   0.000   0.000   0.000   0.000
 -0.099  -0.179   0.072  -0.119  -0.032  -0.048   0.217   0.031  -0.070  -0.035   0.204  -0.075   0.000   0.000   0.000   0.000
 -0.028   0.073  -0.034  -0.321   0.099  -0.013   0.031   0.262  -0.131   0.016   0.193  -0.101   0.000   0.000   0.000   0.000
  0.076  -0.116  -0.327   0.337   0.182   0.044  -0.070  -0.131   0.311  -0.056  -0.083   0.099   0.000   0.000   0.000   0.000
  0.007  -0.027   0.092   0.193   0.077   0.017  -0.035   0.016  -0.056   0.128   0.238  -0.060   0.000   0.000   0.000   0.000
  0.021  -0.036  -0.217   0.533   0.244  -0.117   0.204   0.193  -0.083   0.238   1.630  -0.387   0.000   0.000   0.000   0.000
  0.068  -0.119  -0.017  -0.094  -0.138   0.043  -0.075  -0.101   0.099  -0.060  -0.387   0.205   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.028   0.048  -0.027  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.048   0.233  -0.127  -0.005
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.027  -0.127   0.085   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.005   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005  -0.020   0.012   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.012  -0.007  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.943   0.023   0.012  -0.073  -0.046  -0.326  -0.050  -0.008   0.009  -0.017   0.078   0.037   0.000   0.000   0.000   0.000
  0.023   0.916  -0.035   0.118   0.087  -0.050  -0.268   0.024  -0.009   0.023  -0.135  -0.064   0.000   0.000   0.000   0.000
  0.012  -0.035   0.628   0.273  -0.206  -0.010   0.025  -0.291  -0.044   0.044  -0.026  -0.012   0.000   0.000   0.000   0.000
 -0.073   0.118   0.273   0.322  -0.236   0.007  -0.007  -0.056  -0.243   0.023  -0.083   0.018   0.000   0.000   0.000   0.000
 -0.046   0.087  -0.206  -0.236   0.298  -0.019   0.030   0.030   0.043  -0.244  -0.140   0.000   0.000   0.000   0.000   0.000
 -0.326  -0.050  -0.010   0.007  -0.019   0.129   0.004   0.018  -0.020   0.014  -0.011  -0.016   0.000   0.000   0.000   0.000
 -0.050  -0.268   0.025  -0.007   0.030   0.004   0.124  -0.035   0.032  -0.021   0.020   0.027   0.000   0.000   0.000   0.000
 -0.008   0.024  -0.291  -0.056   0.030   0.018  -0.035   0.068   0.081  -0.017   0.101   0.008   0.000   0.000   0.000   0.000
  0.009  -0.009  -0.044  -0.243   0.043  -0.020   0.032   0.081  -0.050  -0.072  -0.135   0.010   0.000   0.000   0.000   0.000
 -0.017   0.023   0.044   0.023  -0.244   0.014  -0.021  -0.017  -0.072   0.020   0.018   0.025   0.000   0.000   0.000   0.000
  0.078  -0.135  -0.026  -0.083  -0.140  -0.011   0.020   0.101  -0.135   0.018   0.135   0.147   0.000   0.000   0.000   0.000
  0.037  -0.064  -0.012   0.018   0.000  -0.016   0.027   0.008   0.010   0.025   0.147  -0.060   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.016  -0.009   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.009   0.006  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.557   0.290   6.063   6.910
  2        0.457   0.297   6.205   6.959
  3        1.532   3.517   0.000   5.049
  4        1.532   3.517   0.000   5.049
------------------------------------------------
tot        4.080   7.620  12.268  23.968
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.013   3.195   3.229
  2        0.036   0.002   0.711   0.750
  3        0.001  -0.024   0.000  -0.023
  4        0.001  -0.024   0.000  -0.023
------------------------------------------------
tot        0.060  -0.033   3.906   3.933
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.33: real time    0.33
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   114.71385   114.71385   114.71385
  Ewald    -358.77304  -892.93438  -325.62551    51.70985   -89.92662   -28.47633
  Hartree   304.32312   -14.10997   298.85126    30.04268   -52.24614     4.70076
  E(xc)    -138.46594  -138.16706  -137.72548     0.24434    -0.42494    -0.63609
  Local    -326.87054   523.57928  -340.79170   -80.99131   140.84923    11.95933
  n-local  -103.68038  -108.98619  -104.71631    -2.13801     3.73128     0.88994
  augment    93.88159    91.26308    90.21982    -0.55049     0.94411     3.14571
  Kinetic   404.55751   415.77553   394.46448    -2.47416     4.30275     8.67059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.31390    -8.86587   -10.60951    -4.15720     7.22964     0.25395
  in kB    -309.08867  -265.69370  -317.94755  -124.58367   216.65906     7.61030
  external pressure =     -297.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       53.46
      direct lattice vectors                 reciprocal lattice vectors
    -2.234758206  0.000000120 -1.285035467    -0.346301845  0.147363935 -0.175947745
     0.854055029  3.320917180  1.100455081    -0.020036750  0.294727887  0.034845206
     3.046924608  0.833610187 -5.298797862     0.079821994  0.025471234 -0.138815509

  length of vectors
     2.577879049  3.601236217  6.168947584     0.415450004  0.297456193  0.162142160


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.988E-14 0.633E-14 -.111E-13   0.000E+00 -.533E-14 0.000E+00   -.339E-20 -.847E-21 0.000E+00   0.143E-14 0.147E-14 0.981E-14
   -.759E-12 0.100E-11 0.109E-11   0.142E-13 0.568E-13 0.568E-13   -.741E-21 0.503E-21 0.106E-20   -.193E-14 0.527E-14 -.146E-13
   -.288E+02 -.107E+03 0.500E+02   0.260E+02 0.119E+03 -.452E+02   0.187E+01 -.152E+02 -.326E+01   -.402E-01 0.832E-02 0.700E-01
   0.288E+02 0.107E+03 -.500E+02   -.260E+02 -.119E+03 0.452E+02   -.187E+01 0.152E+02 0.326E+01   0.402E-01 -.832E-02 -.700E-01
 -----------------------------------------------------------------------------------------------
   -.477E-11 -.765E-11 0.600E-11   0.142E-13 0.000E+00 -.284E-13   0.222E-15 -.178E-14 -.444E-15   -.486E-15 -.664E-15 -.420E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000000      0.000000
      0.40608      0.41681     -3.29192        -0.000000      0.000000      0.000000
      2.12855      1.30613     -3.70168        -0.914824     -3.583627      1.590938
     -0.46233      2.84840     -1.78169         0.914824      3.583627     -1.590938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.86778542 eV

  energy  without entropy=      -23.86778542  energy(sigma->0) =      -23.86778542
 
 d Force = 0.8577209E+00[ 0.875E+00, 0.840E+00]  d Energy = 0.6331803E+00 0.225E+00
 d Force =-0.2748252E+02[-0.290E+02,-0.260E+02]  d Ewald  =-0.4548865E+02 0.180E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.61: real time    2.62


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.23: real time    0.23

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3966881E+00  (-0.7039958E+02)
 number of electron      27.9999969 magnetization       4.0000002
 augmentation part        9.7716324 magnetization       3.2262211

 Broyden mixing:
  rms(total) = 0.10233E+01    rms(broyden)= 0.10183E+01
  rms(prec ) = 0.14288E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -665.39621447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.64992699
  PAW double counting   =      1562.31813419    -1562.16515916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -123.34000960
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -23.47093521 eV

  energy without entropy =      -23.47093521  energy(sigma->0) =      -23.47093521


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1997437E+01  (-0.2863967E+01)
 number of electron      27.9999970 magnetization       4.0000003
 augmentation part        9.2209252 magnetization       3.2530963

 Broyden mixing:
  rms(total) = 0.88637E+00    rms(broyden)= 0.88495E+00
  rms(prec ) = 0.14109E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -669.00789102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.48841000
  PAW double counting   =      1593.57104433    -1595.80156826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.18075460
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.46837271 eV

  energy without entropy =      -25.46837271  energy(sigma->0) =      -25.46837271


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3580274E+00  (-0.1624787E+00)
 number of electron      27.9999970 magnetization       4.0000003
 augmentation part        9.7325305 magnetization       3.2661796

 Broyden mixing:
  rms(total) = 0.52889E+00    rms(broyden)= 0.52776E+00
  rms(prec ) = 0.90621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.4046  1.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -668.54234678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.42916262
  PAW double counting   =      1595.08548038    -1596.12136488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.42366348
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11034531 eV

  energy without entropy =      -25.11034531  energy(sigma->0) =      -25.11034531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.2009401E+00  (-0.5058728E-01)
 number of electron      27.9999970 magnetization       4.0000003
 augmentation part        9.4857908 magnetization       3.3682072

 Broyden mixing:
  rms(total) = 0.34744E+00    rms(broyden)= 0.34595E+00
  rms(prec ) = 0.53556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9806
  0.2977  0.6602  1.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -675.18777938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.55455916
  PAW double counting   =      1610.95243315    -1611.88943812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.80156683
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -24.90940519 eV

  energy without entropy =      -24.90940519  energy(sigma->0) =      -24.90940519


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.6714465E-01  (-0.2438196E-01)
 number of electron      27.9999971 magnetization       4.0000003
 augmentation part        9.5322636 magnetization       3.5001201

 Broyden mixing:
  rms(total) = 0.16493E+00    rms(broyden)= 0.16068E+00
  rms(prec ) = 0.19718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9884
  2.2545  0.2980  0.7005  0.7005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -678.73296469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.81647009
  PAW double counting   =      1619.48982759    -1619.89832363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.11394603
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -24.97654984 eV

  energy without entropy =      -24.97654984  energy(sigma->0) =      -24.97654984


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.9344700E-01  (-0.5567715E-02)
 number of electron      27.9999971 magnetization       4.0000003
 augmentation part        9.5403172 magnetization       3.5688728

 Broyden mixing:
  rms(total) = 0.10461E+00    rms(broyden)= 0.10167E+00
  rms(prec ) = 0.12137E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1972
  2.0565  2.0565  0.2991  0.9035  0.6704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.38300165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.82699435
  PAW double counting   =      1616.64521535    -1616.77195364
  entropy T*S    EENTRO =        -0.00000045
  eigenvalues    EBANDS =      -112.84963763
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.06999683 eV

  energy without entropy =      -25.06999638  energy(sigma->0) =      -25.06999661


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.5243932E-01  (-0.4267978E-02)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5480613 magnetization       3.6157869

 Broyden mixing:
  rms(total) = 0.56264E-01    rms(broyden)= 0.53352E-01
  rms(prec ) = 0.74468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1396
  2.0119  2.0119  0.2989  0.9187  0.9187  0.6776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -676.64317171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94879807
  PAW double counting   =      1614.08745639    -1613.95239558
  entropy T*S    EENTRO =        -0.00000458
  eigenvalues    EBANDS =      -114.02550558
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.12243615 eV

  energy without entropy =      -25.12243157  energy(sigma->0) =      -25.12243386


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.1417039E-01  (-0.9114013E-03)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5345998 magnetization       3.6216670

 Broyden mixing:
  rms(total) = 0.41114E-01    rms(broyden)= 0.40401E-01
  rms(prec ) = 0.54574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1915
  2.1786  2.1786  1.3802  0.2990  0.6823  0.6823  0.9392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.06812498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98589864
  PAW double counting   =      1614.43105790    -1614.38863595
  entropy T*S    EENTRO =        -0.00000458
  eigenvalues    EBANDS =      -113.55918441
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.13660654 eV

  energy without entropy =      -25.13660195  energy(sigma->0) =      -25.13660425


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9746916E-02  (-0.7941970E-03)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5452213 magnetization       3.6312203

 Broyden mixing:
  rms(total) = 0.25233E-01    rms(broyden)= 0.24416E-01
  rms(prec ) = 0.32356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2447
  2.5358  2.5358  1.4796  0.2990  0.8914  0.8914  0.6625  0.6625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.26060382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.02685400
  PAW double counting   =      1614.17633666    -1614.09533236
  entropy T*S    EENTRO =        -0.00004916
  eigenvalues    EBANDS =      -113.45594561
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.14635345 eV

  energy without entropy =      -25.14630430  energy(sigma->0) =      -25.14632888


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.4343393E-02  (-0.3785556E-03)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5451935 magnetization       3.6402535

 Broyden mixing:
  rms(total) = 0.14802E-01    rms(broyden)= 0.13900E-01
  rms(prec ) = 0.18894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3571
  3.5282  2.1083  2.1083  1.0866  1.0866  0.2990  0.6802  0.6585  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.10997166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.05283693
  PAW double counting   =      1613.74235316    -1613.64617015
  entropy T*S    EENTRO =        -0.00008263
  eigenvalues    EBANDS =      -113.65204933
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.15069685 eV

  energy without entropy =      -25.15061421  energy(sigma->0) =      -25.15065553


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    77
 total energy-change (2. order) :-0.1523185E-02  (-0.8972280E-04)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5436642 magnetization       3.6387293

 Broyden mixing:
  rms(total) = 0.75919E-02    rms(broyden)= 0.72931E-02
  rms(prec ) = 0.99657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3648
  3.8970  2.1714  2.1714  0.2990  1.0530  1.0530  0.9806  0.6676  0.6676  0.6874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.02830021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.03224800
  PAW double counting   =      1613.72553238    -1613.66087848
  entropy T*S    EENTRO =        -0.00007552
  eigenvalues    EBANDS =      -113.68313303
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.15222003 eV

  energy without entropy =      -25.15214451  energy(sigma->0) =      -25.15218227


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.5321633E-03  (-0.2922987E-04)
 number of electron      27.9999971 magnetization       4.0000004
 augmentation part        9.5428818 magnetization       3.6368359

 Broyden mixing:
  rms(total) = 0.54869E-02    rms(broyden)= 0.52416E-02
  rms(prec ) = 0.65436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  4.3825  2.1475  2.1475  0.2990  1.2489  1.2489  1.0732  0.9204  0.6794  0.6794
  0.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.07169010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.02673082
  PAW double counting   =      1613.83138295    -1613.76753544
  entropy T*S    EENTRO =        -0.00005940
  eigenvalues    EBANDS =      -113.63396786
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.15275219 eV

  energy without entropy =      -25.15269280  energy(sigma->0) =      -25.15272250


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.3914199E-03  (-0.3263788E-04)
 number of electron      27.9999970 magnetization       4.0000004
 augmentation part        9.5423257 magnetization       3.6372590

 Broyden mixing:
  rms(total) = 0.35910E-02    rms(broyden)= 0.30861E-02
  rms(prec ) = 0.50553E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5104
  5.3365  2.5360  1.9245  1.9245  0.2990  1.1331  1.1331  1.0767  0.7948  0.6582
  0.6582  0.6504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.10215477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.03319982
  PAW double counting   =      1613.83798464    -1613.77094610
  entropy T*S    EENTRO =        -0.00005267
  eigenvalues    EBANDS =      -113.61356137
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.15314361 eV

  energy without entropy =      -25.15309094  energy(sigma->0) =      -25.15311728


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  14)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :    51
 total energy-change (2. order) :-0.1178455E-03  (-0.7949654E-05)
 number of electron      27.9999970 magnetization       4.0000004
 augmentation part        9.5423257 magnetization       3.6372590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.53681687
  Ewald energy   TEWEN  =     -1466.72256951
  -Hartree energ DENC   =      -677.09441972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.03504613
  PAW double counting   =      1613.81435265    -1613.74551903
  entropy T*S    EENTRO =        -0.00005409
  eigenvalues    EBANDS =      -113.62505424
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.15326146 eV

  energy without entropy =      -25.15320737  energy(sigma->0) =      -25.15323442


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.2196       2 -48.0358       3 -74.3133       4 -74.3133
 
 
 
 E-fermi :   1.3713     XC(G=0): -10.1723     alpha+bet : -8.5161


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.6070      1.00000
      2     -16.7608      1.00000
      3      -6.0860      1.00000
      4      -3.6268      1.00000
      5      -2.7512      1.00000
      6      -2.4716      1.00000
      7      -2.4512      1.00000
      8      -2.3156      1.00000
      9      -1.9127      1.00000
     10      -1.8523      1.00000
     11      -1.5487      1.00000
     12      -1.3381      1.00000
     13      -1.1638      1.00000
     14      -1.0789      1.00000
     15      -0.8784      1.00000
     16       1.2462      0.99980
     17       1.4964      0.00020
     18       3.8857      0.00000
     19       3.9364      0.00000
     20       7.2843      0.00000
     21       8.5252      0.00000
     22      11.4224      0.00000
     23      13.4634      0.00000
     24      16.2908      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.0612      1.00000
      2     -17.3139      1.00000
      3      -5.6170      1.00000
      4      -3.2241      1.00000
      5      -2.5407      1.00000
      6      -1.6202      1.00000
      7      -1.3104      1.00000
      8      -1.2151      1.00000
      9      -1.0323      1.00000
     10      -0.2612      1.00000
     11       0.5018      1.00000
     12       0.6660      1.00000
     13       3.8697      0.00000
     14       4.9852      0.00000
     15       5.0677      0.00000
     16       5.2232      0.00000
     17       5.3384      0.00000
     18       6.7860      0.00000
     19       6.9369      0.00000
     20       7.2725      0.00000
     21       8.9835      0.00000
     22      11.8965      0.00000
     23      13.6506      0.00000
     24      16.7265      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.299  -0.048   0.009   0.057   0.038   0.472  -0.008  -0.001
 -0.048 -10.243   0.017  -0.076  -0.085  -0.008   0.481  -0.005
  0.009   0.017 -10.055  -0.343   0.307  -0.001  -0.005   0.442
  0.057  -0.076  -0.343  -9.770   0.213  -0.010   0.013   0.056
  0.038  -0.085   0.307   0.213  -9.683  -0.005   0.012  -0.066
  0.472  -0.008  -0.001  -0.010  -0.005   0.465  -0.009   0.001
 -0.008   0.481  -0.005   0.013   0.012  -0.009   0.475   0.001
 -0.001  -0.005   0.442   0.056  -0.066   0.001   0.001   0.493
 -0.010   0.013   0.056   0.366  -0.080   0.006  -0.008  -0.037
 -0.005   0.012  -0.066  -0.080   0.311   0.004  -0.009   0.029
  0.001  -0.001   0.042  -0.060   0.002  -0.000   0.000  -0.007
 -0.000   0.001  -0.005   0.007  -0.000   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.093   0.289   0.061  -0.061   0.011  -0.798  -0.070  -0.010
  0.289  -4.429  -0.088   0.118  -0.029  -0.070  -0.717   0.013
  0.061  -0.088  -5.425   0.977  -0.908  -0.010   0.013  -0.554
 -0.061   0.118   0.977  -6.708  -1.175   0.009  -0.019  -0.173
  0.011  -0.029  -0.908  -1.175  -7.186  -0.001   0.004   0.146
 -0.798  -0.070  -0.010   0.009  -0.001   1.099   0.025   0.006
 -0.070  -0.717   0.013  -0.019   0.004   0.025   1.069  -0.010
 -0.010   0.013  -0.554  -0.173   0.146   0.006  -0.010   0.966
  0.009  -0.019  -0.173  -0.360   0.160  -0.007   0.012   0.099
 -0.001   0.004   0.146   0.160  -0.315   0.001  -0.003  -0.095
 -0.002   0.004   0.031  -0.048  -0.003  -0.000   0.000  -0.006
  0.000  -0.000  -0.004   0.006   0.000  -0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.951  -0.030  -0.016   0.010  -0.014  -0.345  -0.165  -0.011   0.027   0.003   0.048   0.029   0.000   0.000   0.000   0.000
 -0.030   0.986   0.026  -0.018   0.025  -0.165  -0.153   0.026  -0.042  -0.010  -0.083  -0.050   0.000   0.000   0.000   0.000
 -0.016   0.026   1.204  -0.204   0.204  -0.012   0.026  -0.036  -0.390   0.116  -0.319   0.006   0.000   0.000   0.000   0.000
  0.010  -0.018  -0.204   1.656   0.471   0.029  -0.047  -0.382   0.503   0.350   0.654  -0.158   0.000   0.000   0.000   0.000
 -0.014   0.025   0.204   0.471   1.850   0.006  -0.014   0.126   0.335   0.243   0.208  -0.174   0.000   0.000   0.000   0.000
 -0.345  -0.165  -0.012   0.029   0.006   0.190   0.030  -0.024   0.031  -0.007  -0.085   0.022   0.000   0.000   0.000   0.000
 -0.165  -0.153   0.026  -0.047  -0.014   0.030   0.155   0.043  -0.053   0.012   0.148  -0.039   0.000   0.000   0.000   0.000
 -0.011   0.026  -0.036  -0.382   0.126  -0.024   0.043   0.312  -0.172   0.008   0.234  -0.133   0.000   0.000   0.000   0.000
  0.027  -0.042  -0.390   0.503   0.335   0.031  -0.053  -0.172   0.438  -0.010  -0.013   0.074   0.000   0.000   0.000   0.000
  0.003  -0.010   0.116   0.350   0.243  -0.007   0.012   0.008  -0.010   0.194   0.391  -0.145   0.000   0.000   0.000   0.000
  0.048  -0.083  -0.319   0.654   0.208  -0.085   0.148   0.234  -0.013   0.391   1.815  -0.512   0.000   0.000   0.000   0.000
  0.029  -0.050   0.006  -0.158  -0.174   0.022  -0.039  -0.133   0.074  -0.145  -0.512   0.242   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.033   0.024  -0.014  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.024   0.234  -0.130  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.014  -0.130   0.083   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.024   0.014   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.014  -0.008  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.918   0.027   0.011  -0.028  -0.005  -0.375  -0.113   0.004  -0.004  -0.002   0.053   0.017   0.000   0.000   0.000   0.000
  0.027   0.886  -0.026   0.045   0.013  -0.113  -0.244  -0.004   0.008   0.001  -0.092  -0.029   0.000   0.000   0.000   0.000
  0.011  -0.026   0.609   0.251  -0.238   0.007  -0.010  -0.312  -0.071   0.063   0.051  -0.001   0.000   0.000   0.000   0.000
 -0.028   0.045   0.251   0.301  -0.280   0.001   0.001  -0.080  -0.249   0.032  -0.058   0.025   0.000   0.000   0.000   0.000
 -0.005   0.013  -0.238  -0.280   0.176   0.010  -0.018   0.052   0.048  -0.250   0.021   0.028   0.000   0.000   0.000   0.000
 -0.375  -0.113   0.007   0.001   0.010   0.160   0.080  -0.005  -0.001  -0.007  -0.045  -0.005   0.000   0.000   0.000   0.000
 -0.113  -0.244  -0.010   0.001  -0.018   0.080   0.067   0.006  -0.000   0.013   0.079   0.009   0.000   0.000   0.000   0.000
  0.004  -0.004  -0.312  -0.080   0.052  -0.005   0.006   0.074   0.100  -0.038   0.129   0.007   0.000   0.000   0.000   0.000
 -0.004   0.008  -0.071  -0.249   0.048  -0.001  -0.000   0.100  -0.069  -0.098  -0.174   0.022   0.000   0.000   0.000   0.000
 -0.002   0.001   0.063   0.032  -0.250  -0.007   0.013  -0.038  -0.098  -0.016   0.021   0.038   0.000   0.000   0.000   0.000
  0.053  -0.092   0.051  -0.058   0.021  -0.045   0.079   0.129  -0.174   0.021  -0.013   0.156   0.000   0.000   0.000   0.000
  0.017  -0.029  -0.001   0.025   0.028  -0.005   0.009   0.007   0.022   0.038   0.156  -0.084   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.005   0.001  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.631   0.299   6.144   7.074
  2        0.568   0.456   6.288   7.312
  3        1.556   3.533   0.000   5.089
  4        1.556   3.533   0.000   5.089
------------------------------------------------
tot        4.311   7.822  12.431  24.565
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.026   0.017   3.005   2.996
  2       -0.027   0.016   1.846   1.835
  3       -0.018  -0.320   0.000  -0.338
  4       -0.018  -0.320   0.000  -0.338
------------------------------------------------
tot       -0.089  -0.606   4.850   4.155
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.33: real time    0.33
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   113.53682   113.53682   113.53682
  Ewald    -168.41917 -1124.56894  -173.73498   112.93970  -196.40931     4.56658
  Hartree   428.09416  -147.91572   396.88557    64.62278  -112.38318    26.81056
  E(xc)    -139.37587  -139.23288  -138.30965     0.12388    -0.21542    -0.91597
  Local    -641.34704   883.43533  -588.81172  -176.94598   307.72066   -45.13179
  n-local  -103.49028  -106.26397  -105.02581    -2.52603     4.36349     1.31906
  augment    94.99509    91.17889    89.58967    -0.09831     0.20013     4.64367
  Kinetic   409.01651   414.24183   394.64822    -2.54059     4.41838    12.34359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.98977   -15.58864   -11.22189    -4.42464     7.69474     3.63571
  in kB    -207.32107  -462.36927  -332.84857  -131.23782   228.23104   107.83750
  external pressure =     -334.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       54.02
      direct lattice vectors                 reciprocal lattice vectors
    -2.051094458  0.000000150 -1.179424774    -0.377989067  0.137191730 -0.190523977
     0.800714834  3.568074133  0.980710212    -0.023186692  0.274383478  0.040323162
     3.122643943  1.061936566 -5.430478493     0.077906624  0.019755783 -0.135484556

  length of vectors
     2.366015907  3.786038799  6.353637629     0.444968192  0.278298173  0.157530307


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.240E-14 0.103E-14 -.113E-13   0.000E+00 -.222E-15 0.000E+00   0.635E-21 -.529E-22 0.127E-20   0.105E-13 -.184E-14 0.650E-14
   -.855E-12 0.113E-11 0.127E-11   0.000E+00 0.142E-13 -.284E-13   -.847E-21 0.529E-22 -.212E-21   0.152E-14 -.181E-13 -.154E-13
   -.464E+02 -.120E+03 0.806E+02   0.451E+02 0.130E+03 -.784E+02   0.610E+00 -.116E+02 -.106E+01   -.333E-01 -.223E-01 0.578E-01
   0.464E+02 0.120E+03 -.806E+02   -.451E+02 -.130E+03 0.784E+02   -.610E+00 0.116E+02 0.106E+01   0.333E-01 0.223E-01 -.578E-01
 -----------------------------------------------------------------------------------------------
   -.169E-11 -.166E-11 0.176E-11   0.711E-14 0.000E+00 0.284E-13   0.000E+00 0.178E-14 0.222E-15   0.224E-13 -.309E-13 -.234E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.53577      0.53097     -3.30495         0.000000     -0.000000      0.000000
      2.18408      1.27526     -3.79826        -0.693120     -2.488475      1.205381
     -0.31182      3.35475     -1.83093         0.693120      2.488475     -1.205381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.15326146 eV

  energy  without entropy=      -25.15320737  energy(sigma->0) =      -25.15323442
 
 d Force = 0.1546764E+01[ 0.127E+01, 0.182E+01]  d Energy = 0.1285476E+01 0.261E+00
 d Force =-0.6349031E+02[-0.667E+02,-0.603E+02]  d Ewald  =-0.1106104E+03 0.471E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    3.33: real time    3.33


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.20: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.30

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.5846058E-01  (-0.1006208E+02)
 number of electron      27.9999972 magnetization       4.0000001
 augmentation part        9.5426167 magnetization       3.6519954

 Broyden mixing:
  rms(total) = 0.37005E+00    rms(broyden)= 0.36734E+00
  rms(prec ) = 0.51275E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -644.43319681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.91279683
  PAW double counting   =      1613.80179147    -1613.73184478
  entropy T*S    EENTRO =        -0.00950993
  eigenvalues    EBANDS =      -102.92546036
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.09468303 eV

  energy without entropy =      -25.08517310  energy(sigma->0) =      -25.08992807


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9814927E-01  (-0.2510233E+00)
 number of electron      27.9999972 magnetization       4.0000001
 augmentation part        9.6317060 magnetization       3.7116018

 Broyden mixing:
  rms(total) = 0.33334E+00    rms(broyden)= 0.33243E+00
  rms(prec ) = 0.46086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -641.68276789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.88341738
  PAW double counting   =      1602.25166835    -1602.02787715
  entropy T*S    EENTRO =        -0.02114036
  eigenvalues    EBANDS =      -105.88687317
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.19283230 eV

  energy without entropy =      -25.17169194  energy(sigma->0) =      -25.18226212


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3208348E-01  (-0.1755547E-01)
 number of electron      27.9999973 magnetization       4.0000000
 augmentation part        9.4990039 magnetization       3.6661956

 Broyden mixing:
  rms(total) = 0.21697E+00    rms(broyden)= 0.21612E+00
  rms(prec ) = 0.33946E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.4147  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -641.43847464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.96354105
  PAW double counting   =      1600.15188221    -1600.18875791
  entropy T*S    EENTRO =        -0.00426345
  eigenvalues    EBANDS =      -105.93541661
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.16074882 eV

  energy without entropy =      -25.15648537  energy(sigma->0) =      -25.15861710


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5076501E-01  (-0.9271016E-02)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5761383 magnetization       3.6831578

 Broyden mixing:
  rms(total) = 0.82444E-01    rms(broyden)= 0.81944E-01
  rms(prec ) = 0.98273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9749
  0.3739  0.7257  1.8250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.60524785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.99083238
  PAW double counting   =      1594.09044129    -1593.92178235
  entropy T*S    EENTRO =        -0.00101128
  eigenvalues    EBANDS =      -106.95395654
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.10998381 eV

  energy without entropy =      -25.10897253  energy(sigma->0) =      -25.10947817


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.7867270E-02  (-0.1453676E-02)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5544634 magnetization       3.6688734

 Broyden mixing:
  rms(total) = 0.56620E-01    rms(broyden)= 0.56546E-01
  rms(prec ) = 0.81735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9116
  1.8143  0.7891  0.7224  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.84561220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94830284
  PAW double counting   =      1593.07040754    -1592.96392809
  entropy T*S    EENTRO =        -0.00000114
  eigenvalues    EBANDS =      -106.61776056
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11785108 eV

  energy without entropy =      -25.11784994  energy(sigma->0) =      -25.11785051


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.8195655E-03  (-0.2785550E-03)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5584442 magnetization       3.6659825

 Broyden mixing:
  rms(total) = 0.33918E-01    rms(broyden)= 0.33903E-01
  rms(prec ) = 0.41608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0677
  1.7914  1.7914  0.3289  0.8027  0.6241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.73984570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93875356
  PAW double counting   =      1592.35198857    -1592.21125901
  entropy T*S    EENTRO =        -0.00000868
  eigenvalues    EBANDS =      -106.74740079
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11703151 eV

  energy without entropy =      -25.11702284  energy(sigma->0) =      -25.11702717


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    91
 total energy-change (2. order) :-0.1005665E-02  (-0.1359917E-03)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5652004 magnetization       3.6606153

 Broyden mixing:
  rms(total) = 0.14182E-01    rms(broyden)= 0.14142E-01
  rms(prec ) = 0.18878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0978
  2.0203  2.0203  0.3280  0.9471  0.6797  0.5914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.61328789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.90394325
  PAW double counting   =      1591.49799520    -1591.30704996
  entropy T*S    EENTRO =        -0.00000280
  eigenvalues    EBANDS =      -106.89037552
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11803718 eV

  energy without entropy =      -25.11803438  energy(sigma->0) =      -25.11803578


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    63
 total energy-change (2. order) :-0.3150632E-03  (-0.3434682E-04)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5651017 magnetization       3.6585576

 Broyden mixing:
  rms(total) = 0.60442E-02    rms(broyden)= 0.60045E-02
  rms(prec ) = 0.87756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1178
  2.4127  1.8906  1.0957  0.3281  0.8402  0.6687  0.5886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.66548904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.90195399
  PAW double counting   =      1591.25666984    -1591.06205865
  entropy T*S    EENTRO =        -0.00000175
  eigenvalues    EBANDS =      -106.84016717
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11835224 eV

  energy without entropy =      -25.11835049  energy(sigma->0) =      -25.11835137


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :    50
 total energy-change (2. order) :-0.8660777E-04  (-0.1118375E-04)
 number of electron      27.9999972 magnetization       4.0000000
 augmentation part        9.5651017 magnetization       3.6585576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78385123
  Ewald energy   TEWEN  =     -1510.14125017
  -Hartree energ DENC   =      -640.71759607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.90277944
  PAW double counting   =      1591.25278496    -1591.06185169
  entropy T*S    EENTRO =        -0.00000188
  eigenvalues    EBANDS =      -106.78529415
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.11843885 eV

  energy without entropy =      -25.11843697  energy(sigma->0) =      -25.11843791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -47.1520       2 -47.8489       3 -73.9338       4 -73.9338
 
 
 
 E-fermi :   1.4023     XC(G=0): -10.2206     alpha+bet : -8.5346


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.1443      1.00000
      2     -16.3325      1.00000
      3      -5.6739      1.00000
      4      -3.3468      1.00000
      5      -2.4289      1.00000
      6      -2.4252      1.00000
      7      -2.1359      1.00000
      8      -1.8947      1.00000
      9      -1.8642      1.00000
     10      -1.7933      1.00000
     11      -1.3532      1.00000
     12      -1.3169      1.00000
     13      -1.1876      1.00000
     14      -0.7529      1.00000
     15      -0.6990      1.00000
     16       1.2472      0.99999
     17       1.5574      0.00001
     18       3.7800      0.00000
     19       4.0020      0.00000
     20       7.1803      0.00000
     21       8.6991      0.00000
     22      12.1532      0.00000
     23      14.0676      0.00000
     24      15.1507      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.6500      1.00000
      2     -16.9407      1.00000
      3      -5.1892      1.00000
      4      -2.9684      1.00000
      5      -2.1441      1.00000
      6      -1.3278      1.00000
      7      -0.9404      1.00000
      8      -0.9170      1.00000
      9      -0.8172      1.00000
     10      -0.0055      1.00000
     11       0.4410      1.00000
     12       0.7763      1.00000
     13       4.1794      0.00000
     14       4.9753      0.00000
     15       5.1000      0.00000
     16       5.2982      0.00000
     17       5.3508      0.00000
     18       6.6818      0.00000
     19       6.8354      0.00000
     20       7.2050      0.00000
     21       9.1497      0.00000
     22      12.6211      0.00000
     23      14.2916      0.00000
     24      15.6572      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.236  -0.038  -0.002   0.065   0.032   0.455  -0.009   0.003
 -0.038 -10.192   0.034  -0.092  -0.072  -0.009   0.466  -0.008
 -0.002   0.034  -9.984  -0.343   0.324   0.003  -0.008   0.425
  0.065  -0.092  -0.343  -9.692   0.232  -0.010   0.016   0.056
  0.032  -0.072   0.324   0.232  -9.570  -0.003   0.006  -0.070
  0.455  -0.009   0.003  -0.010  -0.003   0.470  -0.008   0.000
 -0.009   0.466  -0.008   0.016   0.006  -0.008   0.479   0.003
  0.003  -0.008   0.425   0.056  -0.070   0.000   0.003   0.500
 -0.010   0.016   0.056   0.349  -0.082   0.007  -0.010  -0.037
 -0.003   0.006  -0.070  -0.082   0.286   0.004  -0.009   0.031
 -0.002   0.003   0.044  -0.060   0.005   0.000  -0.001  -0.008
 -0.000   0.000  -0.005   0.007  -0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.075   0.307   0.102  -0.096   0.074  -0.805  -0.072  -0.016
  0.307  -4.432  -0.184   0.163  -0.124  -0.072  -0.722   0.028
  0.102  -0.184  -5.410   0.943  -0.922  -0.016   0.028  -0.559
 -0.096   0.163   0.943  -6.620  -1.132   0.016  -0.027  -0.167
  0.074  -0.124  -0.922  -1.132  -7.159  -0.010   0.017   0.147
 -0.805  -0.072  -0.016   0.016  -0.010   1.100   0.027   0.011
 -0.072  -0.722   0.028  -0.027   0.017   0.027   1.068  -0.020
 -0.016   0.028  -0.559  -0.167   0.147   0.011  -0.020   0.966
  0.016  -0.027  -0.167  -0.375   0.154  -0.010   0.017   0.095
 -0.010   0.017   0.147   0.154  -0.322   0.008  -0.013  -0.097
 -0.004   0.007   0.031  -0.048  -0.002   0.000  -0.001  -0.006
  0.000  -0.001  -0.004   0.006   0.000  -0.000   0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.962  -0.030  -0.029   0.014  -0.033  -0.321  -0.146  -0.013   0.042   0.005   0.066   0.033   0.000   0.000   0.000   0.000
 -0.030   0.997   0.050  -0.025   0.057  -0.146  -0.151   0.038  -0.062  -0.018  -0.115  -0.057   0.000   0.000   0.000   0.000
 -0.029   0.050   1.205  -0.188   0.206  -0.014   0.039  -0.024  -0.362   0.108  -0.291   0.007   0.000   0.000   0.000   0.000
  0.014  -0.025  -0.188   1.615   0.437   0.044  -0.066  -0.355   0.436   0.277   0.588  -0.138   0.000   0.000   0.000   0.000
 -0.033   0.057   0.206   0.437   1.825   0.007  -0.020   0.117   0.264   0.180   0.180  -0.149   0.000   0.000   0.000   0.000
 -0.321  -0.146  -0.014   0.044   0.007   0.170   0.008  -0.032   0.042  -0.007  -0.109   0.033   0.000   0.000   0.000   0.000
 -0.146  -0.151   0.039  -0.066  -0.020   0.008   0.161   0.056  -0.073   0.012   0.190  -0.057   0.000   0.000   0.000   0.000
 -0.013   0.038  -0.024  -0.355   0.117  -0.032   0.056   0.285  -0.162   0.012   0.224  -0.127   0.000   0.000   0.000   0.000
  0.042  -0.062  -0.362   0.436   0.264   0.042  -0.073  -0.162   0.381  -0.034  -0.055   0.088   0.000   0.000   0.000   0.000
  0.005  -0.018   0.108   0.277   0.180  -0.007   0.012   0.012  -0.034   0.150   0.324  -0.118   0.000   0.000   0.000   0.000
  0.066  -0.115  -0.291   0.588   0.180  -0.109   0.190   0.224  -0.055   0.324   1.759  -0.480   0.000   0.000   0.000   0.000
  0.033  -0.057   0.007  -0.138  -0.149   0.033  -0.057  -0.127   0.088  -0.118  -0.480   0.229   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.032   0.032  -0.019  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.032   0.233  -0.128  -0.004
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.019  -0.128   0.084   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.004   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.023   0.013   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.013  -0.008  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.922   0.039   0.024  -0.037   0.010  -0.354  -0.090   0.007  -0.002  -0.000   0.052   0.017   0.000   0.000   0.000   0.000
  0.039   0.877  -0.050   0.058  -0.013  -0.090  -0.250  -0.004   0.008  -0.004  -0.090  -0.029   0.000   0.000   0.000   0.000
  0.024  -0.050   0.609   0.249  -0.248   0.010  -0.011  -0.291  -0.062   0.057   0.060   0.003   0.000   0.000   0.000   0.000
 -0.037   0.058   0.249   0.311  -0.278   0.004  -0.002  -0.069  -0.237   0.030  -0.058   0.021   0.000   0.000   0.000   0.000
  0.010  -0.013  -0.248  -0.278   0.166   0.013  -0.027   0.049   0.042  -0.231   0.036   0.030   0.000   0.000   0.000   0.000
 -0.354  -0.090   0.010   0.004   0.013   0.139   0.062  -0.008  -0.003  -0.008  -0.061  -0.007   0.000   0.000   0.000   0.000
 -0.090  -0.250  -0.011  -0.002  -0.027   0.062   0.067   0.007   0.001   0.018   0.106   0.012   0.000   0.000   0.000   0.000
  0.007  -0.004  -0.291  -0.069   0.049  -0.008   0.007   0.057   0.089  -0.034   0.112   0.008   0.000   0.000   0.000   0.000
 -0.002   0.008  -0.062  -0.237   0.042  -0.003   0.001   0.089  -0.063  -0.077  -0.157   0.017   0.000   0.000   0.000   0.000
 -0.000  -0.004   0.057   0.030  -0.231  -0.008   0.018  -0.034  -0.077  -0.012   0.010   0.033   0.000   0.000   0.000   0.000
  0.052  -0.090   0.060  -0.058   0.036  -0.061   0.106   0.112  -0.157   0.010  -0.017   0.153   0.000   0.000   0.000   0.000
  0.017  -0.029   0.003   0.021   0.030  -0.007   0.012   0.008   0.017   0.033   0.153  -0.079   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.001  -0.001   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.610   0.296   6.113   7.018
  2        0.514   0.392   6.250   7.156
  3        1.550   3.518   0.000   5.068
  4        1.550   3.518   0.000   5.068
------------------------------------------------
tot        4.223   7.723  12.363  24.309
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.027   0.017   2.980   2.971
  2       -0.032   0.016   1.940   1.925
  3       -0.021  -0.346   0.000  -0.367
  4       -0.021  -0.346   0.000  -0.367
------------------------------------------------
tot       -0.101  -0.659   4.921   4.160
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.33: real time    0.33
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   113.78385   113.78385   113.78385
  Ewald    -243.25353 -1034.11451  -232.77412    88.40527  -153.74235    -9.00270
  Hartree   378.40330   -94.96113   357.25697    50.95381   -88.61194    18.16632
  E(xc)    -139.06505  -139.03242  -138.09533     0.08877    -0.15435    -0.83305
  Local    -516.66367   742.73837  -490.47619  -139.52181   242.63759   -22.49703
  n-local  -103.92145  -106.48302  -105.16509    -2.22903     3.85238     1.06841
  augment    94.64523    91.52365    89.66939     0.14621    -0.23033     4.27469
  Kinetic   407.46452   414.17801   394.36645    -1.65713     2.88194    11.25227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.60677   -12.36721   -11.43409    -3.81401     6.63281     2.42888
  in kB    -255.83794  -367.61775  -339.88062  -113.37227   197.16171    72.19889
  external pressure =     -321.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       53.90
      direct lattice vectors                 reciprocal lattice vectors
    -2.120715902  0.000000139 -1.219458635    -0.365401086  0.140850452 -0.184580338
     0.820934509  3.474384311  1.026101917    -0.022067695  0.281700921  0.038377153
     3.093941004  0.975384853 -5.380562297     0.078606618  0.021799312 -0.136701891

  length of vectors
     2.446326899  3.714588127  6.282857405     0.432928059  0.285158199  0.159190507


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.323E-14 0.427E-14 -.127E-13   0.284E-13 0.888E-15 0.142E-12   -.424E-21 0.106E-21 -.212E-21   -.404E-13 -.206E-13 0.659E-13
   -.815E-12 0.111E-11 0.120E-11   -.284E-13 0.142E-13 -.284E-13   -.169E-20 0.212E-21 -.339E-20   0.830E-14 -.713E-14 -.287E-13
   -.390E+02 -.118E+03 0.679E+02   0.374E+02 0.128E+03 -.651E+02   0.968E+00 -.130E+02 -.168E+01   -.294E-01 -.166E-01 0.512E-01
   0.390E+02 0.118E+03 -.679E+02   -.374E+02 -.128E+03 0.651E+02   -.968E+00 0.130E+02 0.168E+01   0.294E-01 0.166E-01 -.512E-01
 -----------------------------------------------------------------------------------------------
   -.190E-11 -.261E-11 0.321E-11   0.000E+00 0.000E+00 0.284E-13   -.111E-15 -.178E-14 -.222E-15   0.101E-13 -.198E-13 -.181E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      0.48661      0.48769     -3.30001         0.000000      0.000000      0.000000
      2.16262      1.28455     -3.76094        -0.677520     -2.987665      1.178250
     -0.36846      3.16522     -1.81298         0.677520      2.987665     -1.178250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.11843885 eV

  energy  without entropy=      -25.11843697  energy(sigma->0) =      -25.11843791
 
 d Force =-0.4681441E+00[-0.510E+00,-0.426E+00]  d Energy =-0.3482261E-01-0.433E+00
 d Force = 0.2209625E+02[ 0.219E+02, 0.223E+02]  d Ewald  = 0.4341868E+02-0.213E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.46: real time    2.46


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.24

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.8537400E+00  (-0.2728531E+01)
 number of electron      28.0000007 magnetization       4.0000000
 augmentation part        9.2932808 magnetization       3.5863286

 Broyden mixing:
  rms(total) = 0.40059E+00    rms(broyden)= 0.39966E+00
  rms(prec ) = 0.58188E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -663.66944187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.29289709
  PAW double counting   =      1591.20980063    -1591.02358129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.27719389
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.97209224 eV

  energy without entropy =      -25.97209224  energy(sigma->0) =      -25.97209224


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1825776E+00  (-0.1100317E+00)
 number of electron      28.0000007 magnetization       4.0000000
 augmentation part        9.6317392 magnetization       3.5965546

 Broyden mixing:
  rms(total) = 0.17103E+00    rms(broyden)= 0.17071E+00
  rms(prec ) = 0.26965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  0.7878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.71639636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.34169406
  PAW double counting   =      1589.95629478    -1588.81877867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.04775555
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.78951467 eV

  energy without entropy =      -25.78951467  energy(sigma->0) =      -25.78951467


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.3150057E-02  (-0.1736767E-01)
 number of electron      28.0000008 magnetization       4.0000000
 augmentation part        9.4777326 magnetization       3.5718704

 Broyden mixing:
  rms(total) = 0.16221E+00    rms(broyden)= 0.16206E+00
  rms(prec ) = 0.26822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  0.4647  1.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.80447194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30218622
  PAW double counting   =      1600.94903097    -1600.62224669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.11259036
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.79266472 eV

  energy without entropy =      -25.79266472  energy(sigma->0) =      -25.79266472


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.2714377E-01  (-0.3858551E-02)
 number of electron      28.0000008 magnetization       4.0000000
 augmentation part        9.5535219 magnetization       3.5810228

 Broyden mixing:
  rms(total) = 0.53382E-01    rms(broyden)= 0.53264E-01
  rms(prec ) = 0.84933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  1.3738  0.6089  0.4174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.00375221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.24989118
  PAW double counting   =      1605.86637081    -1605.56387747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.80958035
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.76552096 eV

  energy without entropy =      -25.76552096  energy(sigma->0) =      -25.76552096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.3179382E-02  (-0.4497240E-03)
 number of electron      28.0000008 magnetization       4.0000000
 augmentation part        9.5540236 magnetization       3.5795637

 Broyden mixing:
  rms(total) = 0.29801E-01    rms(broyden)= 0.29777E-01
  rms(prec ) = 0.45324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9880
  1.9251  0.3737  0.6023  1.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.04771484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.22389464
  PAW double counting   =      1610.08498268    -1609.92710940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.59182174
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.76234158 eV

  energy without entropy =      -25.76234158  energy(sigma->0) =      -25.76234158


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.20

 eigenvalue-minimisations  :    95
 total energy-change (2. order) : 0.1378291E-02  (-0.2640730E-03)
 number of electron      28.0000007 magnetization       4.0000000
 augmentation part        9.5593802 magnetization       3.5787882

 Broyden mixing:
  rms(total) = 0.84490E-02    rms(broyden)= 0.84159E-02
  rms(prec ) = 0.12078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0103
  2.2372  0.3711  0.5919  0.9257  0.9257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.26237936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.21883836
  PAW double counting   =      1617.45236549    -1617.56403932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.10117554
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.76096329 eV

  energy without entropy =      -25.76096329  energy(sigma->0) =      -25.76096329


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    55
 total energy-change (2. order) :-0.3314778E-05  (-0.2312257E-04)
 number of electron      28.0000007 magnetization       4.0000000
 augmentation part        9.5593802 magnetization       3.5787882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76583848
  Ewald energy   TEWEN  =     -1506.91855087
  -Hartree energ DENC   =      -650.13028459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.20317330
  PAW double counting   =      1618.19298556    -1618.32771023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.19455773
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -25.76096660 eV

  energy without entropy =      -25.76096660  energy(sigma->0) =      -25.76096660


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -46.9001       2 -47.7099       3 -73.8358       4 -73.8358
 
 
 
 E-fermi :   1.6360     XC(G=0): -10.3773     alpha+bet : -8.8333


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3348      1.00000
      2     -16.4000      1.00000
      3      -5.8501      1.00000
      4      -3.3666      1.00000
      5      -2.4012      1.00000
      6      -2.3254      1.00000
      7      -1.9917      1.00000
      8      -1.8999      1.00000
      9      -1.6085      1.00000
     10      -1.6055      1.00000
     11      -1.1590      1.00000
     12      -1.0608      1.00000
     13      -0.8857      1.00000
     14      -0.7383      1.00000
     15      -0.5100      1.00000
     16       1.3254      1.00000
     17       1.8921      0.00000
     18       4.3564      0.00000
     19       4.4392      0.00000
     20       7.5522      0.00000
     21       9.1457      0.00000
     22      12.4689      0.00000
     23      14.4504      0.00000
     24      15.5455      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.7439      1.00000
      2     -16.9087      1.00000
      3      -5.3777      1.00000
      4      -2.9708      1.00000
      5      -2.1093      1.00000
      6      -1.2734      1.00000
      7      -1.0613      1.00000
      8      -0.8759      1.00000
      9      -0.7528      1.00000
     10       0.0781      1.00000
     11       0.6793      1.00000
     12       0.9341      1.00000
     13       4.2493      0.00000
     14       5.3121      0.00000
     15       5.3205      0.00000
     16       5.5416      0.00000
     17       5.6492      0.00000
     18       7.0465      0.00000
     19       7.1851      0.00000
     20       7.5704      0.00000
     21       9.5985      0.00000
     22      12.9713      0.00000
     23      14.6896      0.00000
     24      16.0313      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.075  -0.045  -0.003   0.061   0.032   0.409  -0.008   0.003
 -0.045 -10.023   0.030  -0.089  -0.070  -0.008   0.418  -0.008
 -0.003   0.030  -9.817  -0.355   0.334   0.003  -0.008   0.377
  0.061  -0.089  -0.355  -9.537   0.213  -0.009   0.015   0.058
  0.032  -0.070   0.334   0.213  -9.422  -0.003   0.006  -0.071
  0.409  -0.008   0.003  -0.009  -0.003   0.483  -0.009   0.000
 -0.008   0.418  -0.008   0.015   0.006  -0.009   0.493   0.002
  0.003  -0.008   0.377   0.058  -0.071   0.000   0.002   0.514
 -0.009   0.015   0.058   0.303  -0.079   0.006  -0.009  -0.038
 -0.003   0.006  -0.071  -0.079   0.242   0.004  -0.008   0.032
 -0.002   0.003   0.043  -0.059   0.005   0.000  -0.001  -0.007
 -0.000   0.000  -0.005   0.007  -0.000   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -3.914   0.312   0.100  -0.092   0.071  -0.851  -0.073  -0.016
  0.312  -4.277  -0.178   0.157  -0.122  -0.073  -0.766   0.027
  0.100  -0.178  -5.269   0.987  -0.930  -0.016   0.027  -0.602
 -0.092   0.157   0.987  -6.514  -1.136   0.015  -0.026  -0.174
  0.071  -0.122  -0.930  -1.136  -7.003  -0.010   0.017   0.149
 -0.851  -0.073  -0.016   0.015  -0.010   1.113   0.028   0.010
 -0.073  -0.766   0.027  -0.026   0.017   0.028   1.080  -0.019
 -0.016   0.027  -0.602  -0.174   0.149   0.010  -0.019   0.977
  0.015  -0.026  -0.174  -0.414   0.154  -0.010   0.016   0.100
 -0.010   0.017   0.149   0.154  -0.368   0.008  -0.013  -0.098
 -0.004   0.007   0.032  -0.050  -0.003   0.000  -0.001  -0.006
  0.000  -0.000  -0.004   0.006   0.000  -0.000   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  0.959  -0.033  -0.027   0.014  -0.030  -0.330  -0.158  -0.015   0.041   0.004   0.059   0.033   0.000   0.000   0.000   0.000
 -0.033   0.998   0.047  -0.025   0.053  -0.158  -0.146   0.038  -0.062  -0.015  -0.102  -0.057   0.000   0.000   0.000   0.000
 -0.027   0.047   1.211  -0.202   0.206  -0.015   0.039  -0.012  -0.394   0.117  -0.296   0.005   0.000   0.000   0.000   0.000
  0.014  -0.025  -0.202   1.645   0.452   0.043  -0.066  -0.385   0.492   0.307   0.611  -0.143   0.000   0.000   0.000   0.000
 -0.030   0.053   0.206   0.452   1.839   0.007  -0.020   0.128   0.292   0.217   0.197  -0.158   0.000   0.000   0.000   0.000
 -0.330  -0.158  -0.015   0.043   0.007   0.183   0.012  -0.032   0.042  -0.007  -0.110   0.033   0.000   0.000   0.000   0.000
 -0.158  -0.146   0.039  -0.066  -0.020   0.012   0.169   0.056  -0.072   0.012   0.191  -0.057   0.000   0.000   0.000   0.000
 -0.015   0.038  -0.012  -0.385   0.128  -0.032   0.056   0.313  -0.184   0.012   0.237  -0.140   0.000   0.000   0.000   0.000
  0.041  -0.062  -0.394   0.492   0.292   0.042  -0.072  -0.184   0.433  -0.027  -0.046   0.094   0.000   0.000   0.000   0.000
  0.004  -0.015   0.117   0.307   0.217  -0.007   0.012   0.012  -0.027   0.172   0.357  -0.134   0.000   0.000   0.000   0.000
  0.059  -0.102  -0.296   0.611   0.197  -0.110   0.191   0.237  -0.046   0.357   1.821  -0.513   0.000   0.000   0.000   0.000
  0.033  -0.057   0.005  -0.143  -0.158   0.033  -0.057  -0.140   0.094  -0.134  -0.513   0.250   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.034   0.031  -0.018  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.031   0.246  -0.136  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.018  -0.136   0.088   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.003   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.025   0.014   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.014  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.918   0.038   0.024  -0.035   0.010  -0.365  -0.099   0.006  -0.001   0.001   0.054   0.016   0.000   0.000   0.000   0.000
  0.038   0.874  -0.048   0.056  -0.014  -0.099  -0.250  -0.004   0.007  -0.005  -0.095  -0.028   0.000   0.000   0.000   0.000
  0.024  -0.048   0.602   0.259  -0.250   0.009  -0.010  -0.296  -0.069   0.062   0.055   0.000   0.000   0.000   0.000   0.000
 -0.035   0.056   0.259   0.300  -0.274   0.003  -0.001  -0.076  -0.239   0.029  -0.059   0.025   0.000   0.000   0.000   0.000
  0.010  -0.014  -0.250  -0.274   0.167   0.012  -0.024   0.054   0.042  -0.236   0.027   0.029   0.000   0.000   0.000   0.000
 -0.365  -0.099   0.009   0.003   0.012   0.150   0.069  -0.007  -0.003  -0.008  -0.057  -0.007   0.000   0.000   0.000   0.000
 -0.099  -0.250  -0.010  -0.001  -0.024   0.069   0.069   0.006   0.002   0.017   0.099   0.012   0.000   0.000   0.000   0.000
  0.006  -0.004  -0.296  -0.076   0.054  -0.007   0.006   0.063   0.098  -0.039   0.114   0.009   0.000   0.000   0.000   0.000
 -0.001   0.007  -0.069  -0.239   0.042  -0.003   0.002   0.098  -0.068  -0.085  -0.157   0.018   0.000   0.000   0.000   0.000
  0.001  -0.005   0.062   0.029  -0.236  -0.008   0.017  -0.039  -0.085  -0.015   0.014   0.036   0.000   0.000   0.000   0.000
  0.054  -0.095   0.055  -0.059   0.027  -0.057   0.099   0.114  -0.157   0.014   0.010   0.158   0.000   0.000   0.000   0.000
  0.016  -0.028   0.000   0.025   0.029  -0.007   0.012   0.009   0.018   0.036   0.158  -0.084   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.001  -0.001   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.633   0.313   6.142   7.088
  2        0.564   0.466   6.305   7.335
  3        1.545   3.544   0.000   5.089
  4        1.545   3.544   0.000   5.089
------------------------------------------------
tot        4.287   7.866  12.448  24.601
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.019   0.017   2.965   2.962
  2       -0.027   0.015   1.805   1.793
  3       -0.018  -0.295   0.000  -0.313
  4       -0.018  -0.295   0.000  -0.313
------------------------------------------------
tot       -0.083  -0.557   4.769   4.130
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.34: real time    0.34
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   117.76584   117.76584   117.76584
  Ewald    -211.80045 -1086.33830  -208.78095    98.24859  -170.86051    -2.59408
  Hartree   397.96294  -119.69858   371.78373    55.48729   -96.49596    22.48994
  E(xc)    -139.53352  -139.42768  -138.56792     0.08930    -0.15531    -0.82953
  Local    -571.01045   814.05363  -532.18406  -153.31065   266.61728   -33.35479
  n-local  -103.07864  -105.43232  -104.32817    -2.31315     4.00123     1.07340
  augment    94.66473    91.40795    89.59849     0.07262    -0.10520     4.35224
  Kinetic   408.49766   416.18959   395.68049    -1.67845     2.91920    11.01096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.53193   -11.47987    -9.03249    -3.40451     5.92066     2.14817
  in kB    -200.95800  -353.18348  -277.88886  -104.74124   182.15177    66.08932
  external pressure =     -277.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       52.08
      direct lattice vectors                 reciprocal lattice vectors
    -2.082626029  0.000000134 -1.197556106    -0.371637995  0.141289915 -0.188731884
     0.795566867  3.463300179  1.026146247    -0.021579221  0.282579849  0.037527665
     3.053496691  0.938398484 -5.310226992     0.079641400  0.022742088 -0.138501444

  length of vectors
     2.402388770  3.698695836  6.197010930     0.440110626  0.285876476  0.161377214


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.588E-14 0.299E-14 -.184E-13   0.284E-13 0.311E-14 0.000E+00   -.127E-20 0.529E-22 -.275E-20   0.710E-13 0.655E-13 -.110E-12
   -.845E-12 0.111E-11 0.126E-11   0.284E-13 -.284E-13 0.284E-13   0.932E-20 0.635E-21 -.254E-20   0.110E-12 0.330E-13 -.178E-12
   -.460E+02 -.125E+03 0.801E+02   0.444E+02 0.134E+03 -.771E+02   0.958E+00 -.123E+02 -.167E+01   -.170E-02 -.487E-01 0.293E-02
   0.460E+02 0.125E+03 -.801E+02   -.444E+02 -.134E+03 0.771E+02   -.958E+00 0.123E+02 0.167E+01   0.170E-02 0.487E-01 -.293E-02
 -----------------------------------------------------------------------------------------------
   -.128E-11 0.334E-11 0.482E-11   -.142E-13 0.000E+00 -.284E-13   -.222E-15 -.355E-14 -.222E-15   0.473E-13 -.830E-13 -.106E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.48544      0.46920     -3.25389         0.000000      0.000000     -0.000000
      2.12926      1.21417     -3.70292        -0.721018     -2.726239      1.253896
     -0.36282      3.18753     -1.77871         0.721018      2.726239     -1.253896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.76096660 eV

  energy  without entropy=      -25.76096660  energy(sigma->0) =      -25.76096660
 
 d Force = 0.2605174E+00[ 0.250E+00, 0.271E+00]  d Energy = 0.6425278E+00-0.382E+00
 d Force =-0.1220962E+02[-0.126E+02,-0.118E+02]  d Ewald  =-0.3222699E+01-0.899E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.642528  1 .order   -0.640369   -0.689797   -0.590940
  (g-gl).g = 0.165E+01      g.g   = 0.691E+01  gl.gl    = 0.476E+01
 g(Force)  = 0.104E+01   g(Stress)= 0.587E+01 ortho     = 0.609E+00
 gamma     =   0.34678
 trial     =   0.09688
 opt step  =   0.38752  (harmonic =   0.67601) maximal distance =0.16946001
 next E    =   -26.963347   (d E  =  -1.84491)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.97: real time    2.98


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2870725E+01  (-0.2465904E+02)
 number of electron      27.9999994 magnetization       4.0000001
 augmentation part        8.8112743 magnetization       3.3932494

 Broyden mixing:
  rms(total) = 0.12058E+01    rms(broyden)= 0.12033E+01
  rms(prec ) = 0.17688E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -726.32651115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.54697625
  PAW double counting   =      1618.52987413    -1618.65537256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -68.34877465
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.63168861 eV

  energy without entropy =      -28.63168861  energy(sigma->0) =      -28.63168861


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1588164E+01  (-0.1007491E+01)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.6939375 magnetization       3.4123379

 Broyden mixing:
  rms(total) = 0.46006E+00    rms(broyden)= 0.45946E+00
  rms(prec ) = 0.69682E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  0.8307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -688.16918934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.84976028
  PAW double counting   =      1636.22524219    -1633.75138126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.82007572
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04352448 eV

  energy without entropy =      -27.04352448  energy(sigma->0) =      -27.04352448


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4051844E-02  (-0.1261491E+00)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.3376812 magnetization       3.3881225

 Broyden mixing:
  rms(total) = 0.41933E+00    rms(broyden)= 0.41904E+00
  rms(prec ) = 0.68620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8796
  0.5408  1.2184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -688.76921666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.72509379
  PAW double counting   =      1679.33792810    -1679.22686063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.73664030
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04757633 eV

  energy without entropy =      -27.04757633  energy(sigma->0) =      -27.04757633


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :   101
 total energy-change (2. order) : 0.1886400E+00  (-0.2717139E-01)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5319626 magnetization       3.4035370

 Broyden mixing:
  rms(total) = 0.15084E+00    rms(broyden)= 0.15066E+00
  rms(prec ) = 0.23544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8472
  1.4404  0.6383  0.4628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -686.67560481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.61043456
  PAW double counting   =      1697.20686751    -1697.16068569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -103.46206724
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.85893632 eV

  energy without entropy =      -26.85893632  energy(sigma->0) =      -26.85893632


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.2629372E-01  (-0.3781101E-02)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5226160 magnetization       3.4037579

 Broyden mixing:
  rms(total) = 0.86645E-01    rms(broyden)= 0.86586E-01
  rms(prec ) = 0.13150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0440
  2.0587  0.3983  0.6374  1.0815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -687.18268721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53475554
  PAW double counting   =      1714.08200154    -1714.52966395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.35916790
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.83264260 eV

  energy without entropy =      -26.83264260  energy(sigma->0) =      -26.83264260


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.9053656E-02  (-0.1911091E-02)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5369636 magnetization       3.4033749

 Broyden mixing:
  rms(total) = 0.22312E-01    rms(broyden)= 0.22225E-01
  rms(prec ) = 0.30977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0277
  2.2335  0.3944  0.6237  0.9433  0.9433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -687.82930357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53470742
  PAW double counting   =      1736.09772116    -1737.17386467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.07496865
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82358894 eV

  energy without entropy =      -26.82358894  energy(sigma->0) =      -26.82358894


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.3422247E-03  (-0.1896732E-03)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5316905 magnetization       3.4026324

 Broyden mixing:
  rms(total) = 0.12444E-01    rms(broyden)= 0.12420E-01
  rms(prec ) = 0.15666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1111
  2.4198  1.2721  1.2721  0.3961  0.6532  0.6532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -687.56128412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.49644769
  PAW double counting   =      1738.43257880    -1739.57290788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.24088502
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82393117 eV

  energy without entropy =      -26.82393117  energy(sigma->0) =      -26.82393117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.6720031E-03  (-0.8407608E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5338226 magnetization       3.4025756

 Broyden mixing:
  rms(total) = 0.79317E-02    rms(broyden)= 0.78949E-02
  rms(prec ) = 0.11768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1882
  2.5031  2.1486  0.9808  0.9808  0.3965  0.6536  0.6536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -687.35829476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.48209407
  PAW double counting   =      1740.25387601    -1741.37226800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.45212986
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82460317 eV

  energy without entropy =      -26.82460317  energy(sigma->0) =      -26.82460317


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    54
 total energy-change (2. order) :-0.1439587E-03  (-0.1713188E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5338226 magnetization       3.4025756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02014086
  Ewald energy   TEWEN  =     -1488.04616097
  -Hartree energ DENC   =      -687.51527669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.49283071
  PAW double counting   =      1740.63810991    -1741.72958772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.33294271
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82474713 eV

  energy without entropy =      -26.82474713  energy(sigma->0) =      -26.82474713


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -46.0974       2 -47.1728       3 -73.6011       4 -73.6011
 
 
 
 E-fermi :   1.9499     XC(G=0): -10.8648     alpha+bet : -9.8275


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.9880      1.00000
      2     -16.5317      1.00000
      3      -6.5757      1.00000
      4      -3.5953      1.00000
      5      -2.7127      1.00000
      6      -2.1117      1.00000
      7      -1.8806      1.00000
      8      -1.5417      1.00000
      9      -1.1426      1.00000
     10      -0.8466      1.00000
     11      -0.7098      1.00000
     12      -0.4769      1.00000
     13      -0.2161      1.00000
     14       0.1314      1.00000
     15       0.2951      1.00000
     16       1.7198      1.00000
     17       3.1487      0.00000
     18       5.8285      0.00000
     19       6.3984      0.00000
     20       8.7608      0.00000
     21      10.4710      0.00000
     22      13.4523      0.00000
     23      15.7952      0.00000
     24      16.8337      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.1815      1.00000
      2     -16.8216      1.00000
      3      -6.1571      1.00000
      4      -3.0405      1.00000
      5      -2.0214      1.00000
      6      -1.7898      1.00000
      7      -1.1144      1.00000
      8      -0.7522      1.00000
      9      -0.5127      1.00000
     10       0.3910      1.00000
     11       1.3866      1.00000
     12       1.4638      1.00000
     13       4.6346      0.00000
     14       6.1874      0.00000
     15       6.3119      0.00000
     16       6.5790      0.00000
     17       6.9948      0.00000
     18       8.2013      0.00000
     19       8.5281      0.00000
     20       8.7862      0.00000
     21      10.9600      0.00000
     22      14.0437      0.00000
     23      16.0672      0.00000
     24      17.3289      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.571  -0.043   0.006   0.062   0.032   0.262  -0.008  -0.000
 -0.043  -9.520   0.027  -0.082  -0.078  -0.008   0.271  -0.006
  0.006   0.027  -9.298  -0.369   0.365  -0.000  -0.006   0.226
  0.062  -0.082  -0.369  -9.087   0.141  -0.011   0.015   0.063
  0.032  -0.078   0.365   0.141  -8.960  -0.004   0.012  -0.075
  0.262  -0.008  -0.000  -0.011  -0.004   0.524  -0.009   0.000
 -0.008   0.271  -0.006   0.015   0.012  -0.009   0.535   0.002
 -0.000  -0.006   0.226   0.063  -0.075   0.000   0.002   0.557
 -0.011   0.015   0.063   0.159  -0.069   0.006  -0.008  -0.040
 -0.004   0.012  -0.075  -0.069   0.101   0.004  -0.008   0.036
  0.001  -0.002   0.041  -0.058   0.003  -0.000   0.000  -0.006
 -0.001   0.001  -0.005   0.007  -0.000   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.382   0.312   0.071  -0.066   0.003  -1.003  -0.074  -0.013
  0.312  -3.745  -0.091   0.137  -0.024  -0.074  -0.917   0.013
  0.071  -0.091  -4.812   1.129  -0.958  -0.013   0.013  -0.743
 -0.066   0.137   1.129  -6.185  -1.170   0.009  -0.022  -0.197
  0.003  -0.024  -0.958  -1.170  -6.522   0.001   0.004   0.156
 -1.003  -0.074  -0.013   0.009   0.001   1.156   0.028   0.007
 -0.074  -0.917   0.013  -0.022   0.004   0.028   1.124  -0.010
 -0.013   0.013  -0.743  -0.197   0.156   0.007  -0.010   1.013
  0.009  -0.022  -0.197  -0.537   0.157  -0.007   0.014   0.115
  0.001   0.004   0.156   0.157  -0.512   0.000  -0.002  -0.101
 -0.001   0.002   0.034  -0.056  -0.007  -0.000   0.000  -0.005
 -0.000   0.000  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.946  -0.045  -0.016   0.015  -0.008  -0.365  -0.200  -0.015   0.036   0.006   0.029   0.037   0.000   0.000   0.000   0.000
 -0.045   0.998   0.026  -0.026   0.015  -0.200  -0.132   0.033  -0.057  -0.014  -0.050  -0.064   0.000   0.000   0.000   0.000
 -0.016   0.026   1.230  -0.254   0.208  -0.015   0.031   0.033  -0.504   0.151  -0.302  -0.002   0.000   0.000   0.000   0.000
  0.015  -0.026  -0.254   1.754   0.509   0.038  -0.062  -0.491   0.701   0.424   0.679  -0.169   0.000   0.000   0.000   0.000
 -0.008   0.015   0.208   0.509   1.891   0.011  -0.023   0.166   0.401   0.362   0.268  -0.201   0.000   0.000   0.000   0.000
 -0.365  -0.200  -0.015   0.038   0.011   0.235   0.028  -0.028   0.037  -0.006  -0.106   0.026   0.000   0.000   0.000   0.000
 -0.200  -0.132   0.031  -0.062  -0.023   0.028   0.203   0.050  -0.064   0.011   0.185  -0.046   0.000   0.000   0.000   0.000
 -0.015   0.033   0.033  -0.491   0.166  -0.028   0.050   0.422  -0.273   0.011   0.278  -0.188   0.000   0.000   0.000   0.000
  0.036  -0.057  -0.504   0.701   0.401   0.037  -0.064  -0.273   0.653   0.017  -0.005   0.111   0.000   0.000   0.000   0.000
  0.006  -0.014   0.151   0.424   0.362  -0.006   0.011   0.011   0.017   0.270   0.475  -0.197   0.000   0.000   0.000   0.000
  0.029  -0.050  -0.302   0.679   0.268  -0.106   0.185   0.278  -0.005   0.475   2.044  -0.628   0.000   0.000   0.000   0.000
  0.037  -0.064  -0.002  -0.169  -0.201   0.026  -0.046  -0.188   0.111  -0.197  -0.628   0.334   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   0.028  -0.016  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.028   0.293  -0.162  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.016  -0.162   0.104   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.032   0.018   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.011  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.906   0.024   0.014  -0.030  -0.004  -0.403  -0.134   0.005  -0.001   0.002   0.069   0.019   0.000   0.000   0.000   0.000
  0.024   0.879  -0.029   0.049   0.010  -0.134  -0.248  -0.005   0.005  -0.005  -0.121  -0.034   0.000   0.000   0.000   0.000
  0.014  -0.029   0.577   0.282  -0.255   0.006  -0.008  -0.316  -0.089   0.079   0.038  -0.008   0.000   0.000   0.000   0.000
 -0.030   0.049   0.282   0.268  -0.263  -0.000   0.002  -0.097  -0.254   0.026  -0.058   0.036   0.000   0.000   0.000   0.000
 -0.004   0.010  -0.255  -0.263   0.167   0.007  -0.013   0.069   0.040  -0.254  -0.001   0.028   0.000   0.000   0.000   0.000
 -0.403  -0.134   0.006  -0.000   0.007   0.196   0.096  -0.003  -0.004  -0.007  -0.041  -0.009   0.000   0.000   0.000   0.000
 -0.134  -0.248  -0.008   0.002  -0.013   0.096   0.085   0.003   0.006   0.014   0.071   0.015   0.000   0.000   0.000   0.000
  0.005  -0.005  -0.316  -0.097   0.069  -0.003   0.003   0.083   0.127  -0.056   0.118   0.010   0.000   0.000   0.000   0.000
 -0.001   0.005  -0.089  -0.254   0.040  -0.004   0.006   0.127  -0.088  -0.116  -0.157   0.025   0.000   0.000   0.000   0.000
  0.002  -0.005   0.079   0.026  -0.254  -0.007   0.014  -0.056  -0.116  -0.032   0.021   0.046   0.000   0.000   0.000   0.000
  0.069  -0.121   0.038  -0.058  -0.001  -0.041   0.071   0.118  -0.157   0.021   0.073   0.177   0.000   0.000   0.000   0.000
  0.019  -0.034  -0.008   0.036   0.028  -0.009   0.015   0.010   0.025   0.046   0.177  -0.102   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.719   0.373   6.259   7.352
  2        0.765   0.765   6.592   8.122
  3        1.542   3.634   0.000   5.176
  4        1.542   3.634   0.000   5.176
------------------------------------------------
tot        4.568   8.406  12.851  25.825
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.003   0.016   2.933   2.946
  2       -0.012   0.013   1.488   1.489
  3       -0.012  -0.179   0.000  -0.190
  4       -0.012  -0.179   0.000  -0.190
------------------------------------------------
tot       -0.038  -0.328   4.421   4.055
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.37: real time    0.37
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   131.02014   131.02014   131.02014
  Ewald    -100.36586 -1266.30546  -121.37559   125.17815  -217.69276    18.04883
  Hartree   465.20981  -201.32737   423.80272    66.59583  -115.81444    35.57184
  E(xc)    -141.55892  -141.08462  -140.60294     0.07561    -0.13151    -0.82127
  Local    -758.53892  1056.18893  -680.19266  -188.88627   328.48559   -67.30533
  n-local   -99.55728  -101.67740  -100.98269    -2.33571     4.05043     1.22451
  augment    94.16554    91.17017    88.79418    -0.37819     0.66908     4.61436
  Kinetic   413.94869   423.36402   402.85089    -1.49528     2.60044     9.53385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.32314    -8.65159     3.31411    -1.24595     2.16679     0.86683
  in kB     147.97258  -296.12693   113.43567   -42.64658    74.16513    29.66986
  external pressure =      -11.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       46.81
      direct lattice vectors                 reciprocal lattice vectors
    -1.968356409  0.000000121 -1.131848522    -0.391800648  0.142663575 -0.202144246
     0.719463941  3.430047784  1.026279236    -0.020007637  0.285327167  0.034794582
     2.932163752  0.827439377 -5.099221079     0.082939248  0.025759187 -0.144236613

  length of vectors
     2.270574383  3.651863255  5.940058569     0.463382067  0.288136358  0.168364649


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.466E-14 0.187E-14 -.382E-14   0.000E+00 -.444E-15 0.000E+00   -.136E-19 -.106E-21 -.424E-20   0.272E-13 0.141E-13 -.358E-13
   -.958E-12 0.102E-11 0.150E-11   0.568E-13 -.284E-13 0.000E+00   0.508E-20 -.466E-20 -.678E-20   -.305E-13 -.191E-13 0.582E-13
   -.716E+02 -.142E+03 0.125E+03   0.703E+02 0.151E+03 -.122E+03   0.127E+01 -.989E+01 -.221E+01   0.693E-02 0.235E-01 -.120E-01
   0.716E+02 0.142E+03 -.125E+03   -.703E+02 -.151E+03 0.122E+03   -.127E+01 0.989E+01 0.221E+01   -.693E-02 -.235E-01 0.120E-01
 -----------------------------------------------------------------------------------------------
   -.102E-11 -.151E-11 0.156E-12   0.000E+00 -.284E-13 0.284E-13   0.000E+00 -.178E-14 0.000E+00   -.369E-15 -.500E-14 0.222E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      0.48190      0.41372     -3.11553        -0.000000     -0.000000     -0.000000
      2.03062      1.00490     -3.53137        -0.051764     -1.272734      0.090022
     -0.34734      3.25259     -1.67342         0.051764      1.272734     -0.090022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.82474713 eV

  energy  without entropy=      -26.82474713  energy(sigma->0) =      -26.82474713
 
 d Force = 0.5302832E+00[ 0.323E+00, 0.738E+00]  d Energy = 0.1063781E+01-0.533E+00
 d Force =-0.4009436E+02[-0.431E+02,-0.371E+02]  d Ewald  =-0.1887239E+02-0.212E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.57: real time    2.57


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.16: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.26: real time    0.26

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.1770611E-01  (-0.2050514E+00)
 number of electron      27.9999986 magnetization       4.0000001
 augmentation part        9.4690249 magnetization       3.3913339

 Broyden mixing:
  rms(total) = 0.10523E+00    rms(broyden)= 0.10501E+00
  rms(prec ) = 0.15514E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -695.30981373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.90504866
  PAW double counting   =      1740.83758824    -1741.90871137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.80471189
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.84230928 eV

  energy without entropy =      -26.84230928  energy(sigma->0) =      -26.84230928


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1307903E-01  (-0.6242624E-02)
 number of electron      27.9999986 magnetization       4.0000000
 augmentation part        9.5434173 magnetization       3.3919698

 Broyden mixing:
  rms(total) = 0.42057E-01    rms(broyden)= 0.42000E-01
  rms(prec ) = 0.63044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8729
  0.8729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -692.07225827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.68955760
  PAW double counting   =      1743.99048741    -1744.82071062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.05459719
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82923025 eV

  energy without entropy =      -26.82923025  energy(sigma->0) =      -26.82923025


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.4749404E-03  (-0.9457388E-03)
 number of electron      27.9999986 magnetization       4.0000000
 augmentation part        9.5146034 magnetization       3.3894703

 Broyden mixing:
  rms(total) = 0.34848E-01    rms(broyden)= 0.34820E-01
  rms(prec ) = 0.56533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9474
  0.5545  1.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -691.96300402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.66704065
  PAW double counting   =      1748.72312150    -1749.77074266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.92346159
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82875531 eV

  energy without entropy =      -26.82875531  energy(sigma->0) =      -26.82875531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1202458E-02  (-0.1939306E-03)
 number of electron      27.9999986 magnetization       4.0000000
 augmentation part        9.5326998 magnetization       3.3901893

 Broyden mixing:
  rms(total) = 0.13354E-01    rms(broyden)= 0.13335E-01
  rms(prec ) = 0.22350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8749
  1.5366  0.6074  0.4807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -691.70797431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.65147206
  PAW double counting   =      1750.92243856    -1751.97855478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.15322519
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82755285 eV

  energy without entropy =      -26.82755285  energy(sigma->0) =      -26.82755285


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    63
 total energy-change (2. order) : 0.1864557E-03  (-0.2988389E-04)
 number of electron      27.9999986 magnetization       4.0000000
 augmentation part        9.5309474 magnetization       3.3899812

 Broyden mixing:
  rms(total) = 0.76551E-02    rms(broyden)= 0.76461E-02
  rms(prec ) = 0.11585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0609
  2.0682  0.3957  0.6330  1.1467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -691.74215115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64444606
  PAW double counting   =      1752.56939552    -1753.66853026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.06881737
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82736640 eV

  energy without entropy =      -26.82736640  energy(sigma->0) =      -26.82736640


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    55
 total energy-change (2. order) : 0.1753589E-04  (-0.2013891E-04)
 number of electron      27.9999986 magnetization       4.0000000
 augmentation part        9.5309474 magnetization       3.3899812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32544324
  Ewald energy   TEWEN  =     -1485.53529190
  -Hartree energ DENC   =      -691.81576200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64445052
  PAW double counting   =      1755.03623243    -1756.19693654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.93362409
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -26.82734886 eV

  energy without entropy =      -26.82734886  energy(sigma->0) =      -26.82734886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -46.0186       2 -47.1173       3 -73.5699       4 -73.5699
 
 
 
 E-fermi :   2.0066     XC(G=0): -10.9095     alpha+bet : -9.9254


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.0457      1.00000
      2     -16.5277      1.00000
      3      -6.6570      1.00000
      4      -3.6227      1.00000
      5      -2.7666      1.00000
      6      -2.0974      1.00000
      7      -1.8732      1.00000
      8      -1.4984      1.00000
      9      -1.1027      1.00000
     10      -0.8434      1.00000
     11      -0.6207      1.00000
     12      -0.4109      1.00000
     13      -0.1294      1.00000
     14       0.2336      1.00000
     15       0.3722      1.00000
     16       1.7751      1.00000
     17       3.2895      0.00000
     18       5.9615      0.00000
     19       6.6125      0.00000
     20       8.8757      0.00000
     21      10.5958      0.00000
     22      13.5414      0.00000
     23      15.9344      0.00000
     24      16.9576      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.2225      1.00000
      2     -16.8009      1.00000
      3      -6.2441      1.00000
      4      -3.0521      1.00000
      5      -2.0096      1.00000
      6      -1.8719      1.00000
      7      -1.0870      1.00000
      8      -0.7471      1.00000
      9      -0.4880      1.00000
     10       0.4254      1.00000
     11       1.4630      1.00000
     12       1.5163      1.00000
     13       4.6853      0.00000
     14       6.2666      0.00000
     15       6.4104      0.00000
     16       6.7119      0.00000
     17       7.1300      0.00000
     18       8.3108      0.00000
     19       8.6793      0.00000
     20       8.9061      0.00000
     21      11.0881      0.00000
     22      14.1383      0.00000
     23      16.2103      0.00000
     24      17.4602      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.521  -0.043   0.009   0.064   0.032   0.248  -0.008  -0.001
 -0.043  -9.472   0.028  -0.083  -0.081  -0.008   0.257  -0.006
  0.009   0.028  -9.248  -0.369   0.368  -0.001  -0.006   0.212
  0.064  -0.083  -0.369  -9.045   0.134  -0.012   0.015   0.063
  0.032  -0.081   0.368   0.134  -8.915  -0.005   0.013  -0.075
  0.248  -0.008  -0.001  -0.012  -0.005   0.528  -0.009   0.001
 -0.008   0.257  -0.006   0.015   0.013  -0.009   0.538   0.002
 -0.001  -0.006   0.212   0.063  -0.075   0.001   0.002   0.561
 -0.012   0.015   0.063   0.146  -0.068   0.006  -0.008  -0.040
 -0.005   0.013  -0.075  -0.068   0.088   0.004  -0.008   0.036
  0.002  -0.003   0.040  -0.058   0.003  -0.000   0.000  -0.006
 -0.001   0.001  -0.005   0.007  -0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.330   0.310   0.065  -0.062  -0.014  -1.018  -0.074  -0.012
  0.310  -3.691  -0.073   0.135   0.001  -0.074  -0.932   0.010
  0.065  -0.073  -4.767   1.142  -0.960  -0.012   0.010  -0.757
 -0.062   0.135   1.142  -6.154  -1.175   0.008  -0.021  -0.199
 -0.014   0.001  -0.960  -1.175  -6.475   0.003   0.001   0.157
 -1.018  -0.074  -0.012   0.008   0.003   1.161   0.028   0.006
 -0.074  -0.932   0.010  -0.021   0.001   0.028   1.128  -0.008
 -0.012   0.010  -0.757  -0.199   0.157   0.006  -0.008   1.017
  0.008  -0.021  -0.199  -0.549   0.158  -0.007   0.014   0.116
  0.003   0.001   0.157   0.158  -0.526  -0.001   0.001  -0.101
 -0.001   0.001   0.034  -0.057  -0.007  -0.000   0.001  -0.005
 -0.000   0.000  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.944  -0.047  -0.013   0.015  -0.003  -0.369  -0.204  -0.015   0.035   0.007   0.026   0.038   0.000   0.000   0.000   0.000
 -0.047   0.998   0.021  -0.027   0.007  -0.204  -0.132   0.032  -0.057  -0.016  -0.044  -0.066   0.000   0.000   0.000   0.000
 -0.013   0.021   1.232  -0.260   0.208  -0.014   0.030   0.037  -0.515   0.154  -0.301  -0.003   0.000   0.000   0.000   0.000
  0.015  -0.027  -0.260   1.766   0.515   0.038  -0.062  -0.502   0.723   0.437   0.686  -0.171   0.000   0.000   0.000   0.000
 -0.003   0.007   0.208   0.515   1.897   0.012  -0.024   0.170   0.414   0.377   0.277  -0.204   0.000   0.000   0.000   0.000
 -0.369  -0.204  -0.014   0.038   0.012   0.241   0.030  -0.027   0.037  -0.006  -0.105   0.025   0.000   0.000   0.000   0.000
 -0.204  -0.132   0.030  -0.062  -0.024   0.030   0.206   0.048  -0.063   0.010   0.183  -0.043   0.000   0.000   0.000   0.000
 -0.015   0.032   0.037  -0.502   0.170  -0.027   0.048   0.433  -0.281   0.010   0.282  -0.192   0.000   0.000   0.000   0.000
  0.035  -0.057  -0.515   0.723   0.414   0.037  -0.063  -0.281   0.677   0.024   0.000   0.112   0.000   0.000   0.000   0.000
  0.007  -0.016   0.154   0.437   0.377  -0.006   0.010   0.010   0.024   0.283   0.488  -0.203   0.000   0.000   0.000   0.000
  0.026  -0.044  -0.301   0.686   0.277  -0.105   0.183   0.282   0.000   0.488   2.070  -0.638   0.000   0.000   0.000   0.000
  0.038  -0.066  -0.003  -0.171  -0.204   0.025  -0.043  -0.192   0.112  -0.203  -0.638   0.342   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   0.027  -0.016  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.027   0.298  -0.165  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.016  -0.165   0.106   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.032   0.018   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.011  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.905   0.022   0.012  -0.030  -0.008  -0.408  -0.138   0.004  -0.001   0.001   0.071   0.021   0.000   0.000   0.000   0.000
  0.022   0.880  -0.025   0.049   0.016  -0.138  -0.247  -0.004   0.005  -0.004  -0.124  -0.036   0.000   0.000   0.000   0.000
  0.012  -0.025   0.575   0.284  -0.255   0.006  -0.007  -0.319  -0.091   0.080   0.036  -0.009   0.000   0.000   0.000   0.000
 -0.030   0.049   0.284   0.265  -0.262  -0.000   0.003  -0.099  -0.256   0.026  -0.057   0.037   0.000   0.000   0.000   0.000
 -0.008   0.016  -0.255  -0.262   0.166   0.006  -0.012   0.071   0.040  -0.256  -0.004   0.028   0.000   0.000   0.000   0.000
 -0.408  -0.138   0.006  -0.000   0.006   0.202   0.098  -0.003  -0.005  -0.007  -0.039  -0.009   0.000   0.000   0.000   0.000
 -0.138  -0.247  -0.007   0.003  -0.012   0.098   0.087   0.003   0.007   0.014   0.069   0.016   0.000   0.000   0.000   0.000
  0.004  -0.004  -0.319  -0.099   0.071  -0.003   0.003   0.085   0.130  -0.058   0.118   0.010   0.000   0.000   0.000   0.000
 -0.001   0.005  -0.091  -0.256   0.040  -0.005   0.007   0.130  -0.090  -0.120  -0.157   0.026   0.000   0.000   0.000   0.000
  0.001  -0.004   0.080   0.026  -0.256  -0.007   0.014  -0.058  -0.120  -0.033   0.021   0.047   0.000   0.000   0.000   0.000
  0.071  -0.124   0.036  -0.057  -0.004  -0.039   0.069   0.118  -0.157   0.021   0.077   0.179   0.000   0.000   0.000   0.000
  0.021  -0.036  -0.009   0.037   0.028  -0.009   0.016   0.010   0.026   0.047   0.179  -0.103   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.729   0.379   6.272   7.380
  2        0.787   0.800   6.631   8.218
  3        1.543   3.641   0.000   5.184
  4        1.543   3.641   0.000   5.184
------------------------------------------------
tot        4.601   8.462  12.903  25.966
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002   0.016   2.931   2.946
  2       -0.011   0.013   1.464   1.466
  3       -0.011  -0.170   0.000  -0.182
  4       -0.011  -0.170   0.000  -0.182
------------------------------------------------
tot       -0.035  -0.311   4.395   4.048
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.37: real time    0.37
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   132.32544   132.32544   132.32544
  Ewald     -88.84351 -1284.38946  -112.30343   127.32646  -221.42883    20.15372
  Hartree   471.95418  -209.23118   429.05458    67.37200  -117.16425    36.85401
  E(xc)    -141.79962  -141.27697  -140.84438     0.07245    -0.12597    -0.82062
  Local    -777.50497  1080.17120  -695.21082  -191.53946   333.09966   -70.69686
  n-local   -98.96737  -101.16982  -100.45427    -2.30917     4.00463     1.27732
  augment    94.03721    91.14722    88.65207    -0.43960     0.77528     4.62618
  Kinetic   414.52183   424.01527   403.66842    -1.46517     2.54807     9.32389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.72311    -8.40830     4.88769    -0.98250     1.70862     0.71769
  in kB     197.84263  -290.66680   168.96279   -33.96394    59.06547    24.81003
  external pressure =       25.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       46.35
      direct lattice vectors                 reciprocal lattice vectors
    -1.958023130  0.000000119 -1.125906655    -0.393740292  0.142792146 -0.203433724
     0.712582035  3.427040805  1.026291262    -0.019857132  0.285584309  0.034532844
     2.921191744  0.817405464 -5.080140040     0.083252747  0.026046930 -0.144781808

  length of vectors
     2.258654550  3.647691817  5.916868744     0.465624629  0.288349130  0.169030276


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.444E-14 0.401E-14 -.110E-13   0.568E-13 -.755E-14 0.000E+00   -.424E-20 -.212E-21 0.339E-20   -.114E-12 -.290E-13 0.184E-12
   -.978E-12 0.997E-12 0.153E-11   0.284E-13 -.284E-13 -.568E-13   0.508E-20 0.847E-21 -.339E-20   0.192E-12 -.519E-13 -.305E-12
   -.744E+02 -.143E+03 0.129E+03   0.731E+02 0.152E+03 -.127E+03   0.133E+01 -.964E+01 -.231E+01   0.352E-02 -.776E-02 -.614E-02
   0.744E+02 0.143E+03 -.129E+03   -.731E+02 -.152E+03 0.127E+03   -.133E+01 0.964E+01 0.231E+01   -.352E-02 0.776E-02 0.614E-02
 -----------------------------------------------------------------------------------------------
   -.163E-11 0.159E-11 0.426E-11   0.000E+00 0.284E-13 0.284E-13   0.000E+00 0.178E-14 0.000E+00   0.113E-12 -.237E-12 -.238E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      0.48158      0.40870     -3.10302        -0.000000     -0.000000     -0.000000
      2.02171      0.98599     -3.51588         0.075996     -1.120639     -0.132162
     -0.34596      3.25845     -1.66388        -0.075996      1.120639      0.132162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.82734886 eV

  energy  without entropy=      -26.82734886  energy(sigma->0) =      -26.82734886
 
 d Force = 0.2737394E-01[ 0.251E-01, 0.296E-01]  d Energy = 0.2601732E-02 0.248E-01
 d Force =-0.4036238E+01[-0.406E+01,-0.401E+01]  d Ewald  =-0.2510869E+01-0.153E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.02
     LOOP+:  cpu time    1.95: real time    1.95


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.24: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3167864E+00  (-0.6852318E+00)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.4505471 magnetization       3.3769839

 Broyden mixing:
  rms(total) = 0.16545E+00    rms(broyden)= 0.16479E+00
  rms(prec ) = 0.26558E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -688.74357511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.88453936
  PAW double counting   =      1755.26642496    -1756.43042304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.68854106
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.14415282 eV

  energy without entropy =      -27.14415282  energy(sigma->0) =      -27.14415282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3971802E-01  (-0.1703770E-01)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5583033 magnetization       3.3873127

 Broyden mixing:
  rms(total) = 0.98146E-01    rms(broyden)= 0.98068E-01
  rms(prec ) = 0.14986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  0.8043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -683.56105612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.66536072
  PAW double counting   =      1749.13143790    -1749.89853970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.00905966
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.10443480 eV

  energy without entropy =      -27.10443480  energy(sigma->0) =      -27.10443480


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.6707123E-02  (-0.2680963E-02)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5026149 magnetization       3.3815580

 Broyden mixing:
  rms(total) = 0.72292E-01    rms(broyden)= 0.72242E-01
  rms(prec ) = 0.12006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0183
  0.5798  1.4567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -683.02566090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.65515776
  PAW double counting   =      1750.22123045    -1751.31687919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.19899786
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.09772768 eV

  energy without entropy =      -27.09772768  energy(sigma->0) =      -27.09772768


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.6785926E-02  (-0.9796068E-03)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5370550 magnetization       3.3823019

 Broyden mixing:
  rms(total) = 0.36182E-01    rms(broyden)= 0.36138E-01
  rms(prec ) = 0.60059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0449
  2.0165  0.6799  0.4381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -682.02123722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.63632040
  PAW double counting   =      1749.96539451    -1751.05572561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.18311590
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.09094175 eV

  energy without entropy =      -27.09094175  energy(sigma->0) =      -27.09094175


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1364386E-02  (-0.2281168E-03)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5320206 magnetization       3.3817639

 Broyden mixing:
  rms(total) = 0.11706E-01    rms(broyden)= 0.11658E-01
  rms(prec ) = 0.16719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1033
  2.3243  0.4018  0.6475  1.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -681.82158171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.62344233
  PAW double counting   =      1750.64311127    -1751.78422365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.31774768
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.08957737 eV

  energy without entropy =      -27.08957737  energy(sigma->0) =      -27.08957737


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    65
 total energy-change (2. order) :-0.1854330E-03  (-0.3794400E-04)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5320206 magnetization       3.3817639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.94991648
  Ewald energy   TEWEN  =     -1498.03063389
  -Hartree energ DENC   =      -681.83882737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.63462950
  PAW double counting   =      1751.40503607    -1752.55883200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.29919107
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.08976280 eV

  energy without entropy =      -27.08976280  energy(sigma->0) =      -27.08976280


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.9563       2 -47.0889       3 -73.4773       4 -73.4773
 
 
 
 E-fermi :   2.0371     XC(G=0): -10.9424     alpha+bet : -9.9722


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.9598      1.00000
      2     -16.4194      1.00000
      3      -6.6135      1.00000
      4      -3.4800      1.00000
      5      -2.8665      1.00000
      6      -1.9498      1.00000
      7      -1.7474      1.00000
      8      -1.3575      1.00000
      9      -1.0741      1.00000
     10      -0.7623      1.00000
     11      -0.6234      1.00000
     12      -0.3580      1.00000
     13      -0.1185      1.00000
     14       0.2639      1.00000
     15       0.3954      1.00000
     16       1.7296      1.00000
     17       3.3729      0.00000
     18       5.9680      0.00000
     19       6.7255      0.00000
     20       9.0820      0.00000
     21      10.6096      0.00000
     22      13.9051      0.00000
     23      16.1110      0.00000
     24      17.2052      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.1356      1.00000
      2     -16.6913      1.00000
      3      -6.2228      1.00000
      4      -2.8795      1.00000
      5      -2.0134      1.00000
      6      -1.8900      1.00000
      7      -1.0070      1.00000
      8      -0.5832      1.00000
      9      -0.4042      1.00000
     10       0.4720      1.00000
     11       1.4320      1.00000
     12       1.5652      1.00000
     13       4.7208      0.00000
     14       6.2411      0.00000
     15       6.4984      0.00000
     16       6.7768      0.00000
     17       7.1676      0.00000
     18       8.3342      0.00000
     19       8.7204      0.00000
     20       9.1271      0.00000
     21      11.1016      0.00000
     22      14.5142      0.00000
     23      16.4073      0.00000
     24      17.7085      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.487  -0.031   0.014   0.062   0.036   0.238  -0.010  -0.002
 -0.031  -9.451   0.021  -0.077  -0.089  -0.010   0.250  -0.005
  0.014   0.021  -9.211  -0.377   0.368  -0.002  -0.005   0.202
  0.062  -0.077  -0.377  -8.993   0.143  -0.012   0.014   0.064
  0.036  -0.089   0.368   0.143  -8.873  -0.006   0.015  -0.075
  0.238  -0.010  -0.002  -0.012  -0.006   0.531  -0.008   0.001
 -0.010   0.250  -0.005   0.014   0.015  -0.008   0.540   0.002
 -0.002  -0.005   0.202   0.064  -0.075   0.001   0.002   0.564
 -0.012   0.014   0.064   0.134  -0.070   0.006  -0.008  -0.041
 -0.006   0.015  -0.075  -0.070   0.076   0.004  -0.009   0.036
  0.003  -0.005   0.041  -0.059   0.003  -0.000   0.000  -0.006
 -0.001   0.001  -0.005   0.007  -0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.281   0.299   0.054  -0.054  -0.029  -1.031  -0.072  -0.010
  0.299  -3.630  -0.050   0.124   0.025  -0.072  -0.947   0.006
  0.054  -0.050  -4.721   1.130  -0.964  -0.010   0.006  -0.768
 -0.054   0.124   1.130  -6.087  -1.165   0.006  -0.019  -0.198
 -0.029   0.025  -0.964  -1.165  -6.430   0.005  -0.002   0.158
 -1.031  -0.072  -0.010   0.006   0.005   1.165   0.026   0.005
 -0.072  -0.947   0.006  -0.019  -0.002   0.026   1.134  -0.006
 -0.010   0.006  -0.768  -0.198   0.158   0.005  -0.006   1.021
  0.006  -0.019  -0.198  -0.564   0.156  -0.006   0.013   0.115
  0.005  -0.002   0.158   0.156  -0.538  -0.003   0.003  -0.101
 -0.000   0.000   0.034  -0.056  -0.006  -0.000   0.001  -0.006
 -0.000   0.000  -0.004   0.007   0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.945  -0.043  -0.010   0.014   0.001  -0.366  -0.193  -0.011   0.030   0.010   0.020   0.038   0.000   0.000   0.000   0.000
 -0.043   0.995   0.016  -0.025  -0.001  -0.193  -0.142   0.024  -0.050  -0.020  -0.035  -0.066   0.000   0.000   0.000   0.000
 -0.010   0.016   1.229  -0.252   0.210  -0.011   0.023   0.031  -0.501   0.154  -0.307   0.001   0.000   0.000   0.000   0.000
  0.014  -0.025  -0.252   1.748   0.506   0.033  -0.055  -0.488   0.690   0.417   0.677  -0.173   0.000   0.000   0.000   0.000
  0.001  -0.001   0.210   0.506   1.892   0.015  -0.029   0.169   0.395   0.358   0.257  -0.200   0.000   0.000   0.000   0.000
 -0.366  -0.193  -0.011   0.033   0.015   0.230   0.031  -0.023   0.031  -0.005  -0.099   0.022   0.000   0.000   0.000   0.000
 -0.193  -0.142   0.023  -0.055  -0.029   0.031   0.194   0.041  -0.054   0.007   0.172  -0.038   0.000   0.000   0.000   0.000
 -0.011   0.024   0.031  -0.488   0.169  -0.023   0.041   0.414  -0.266   0.009   0.267  -0.183   0.000   0.000   0.000   0.000
  0.030  -0.050  -0.501   0.690   0.395   0.031  -0.054  -0.266   0.640   0.016  -0.000   0.107   0.000   0.000   0.000   0.000
  0.010  -0.020   0.154   0.417   0.358  -0.005   0.007   0.009   0.016   0.264   0.462  -0.193   0.000   0.000   0.000   0.000
  0.020  -0.035  -0.307   0.677   0.257  -0.099   0.172   0.267  -0.000   0.462   2.056  -0.627   0.000   0.000   0.000   0.000
  0.038  -0.066   0.001  -0.173  -0.200   0.022  -0.038  -0.183   0.107  -0.193  -0.627   0.334   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.034   0.023  -0.013  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023   0.291  -0.161  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.013  -0.161   0.103   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.031   0.018   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.018  -0.011  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.910   0.019   0.009  -0.028  -0.012  -0.401  -0.132   0.004  -0.001   0.002   0.070   0.021   0.000   0.000   0.000   0.000
  0.019   0.887  -0.019   0.045   0.023  -0.132  -0.248  -0.004   0.004  -0.005  -0.121  -0.036   0.000   0.000   0.000   0.000
  0.009  -0.019   0.577   0.284  -0.257   0.005  -0.008  -0.315  -0.089   0.078   0.036  -0.010   0.000   0.000   0.000   0.000
 -0.028   0.045   0.284   0.269  -0.262  -0.001   0.003  -0.097  -0.253   0.026  -0.057   0.036   0.000   0.000   0.000   0.000
 -0.012   0.023  -0.257  -0.262   0.166   0.006  -0.011   0.069   0.040  -0.255  -0.004   0.025   0.000   0.000   0.000   0.000
 -0.401  -0.132   0.005  -0.001   0.006   0.194   0.093  -0.003  -0.004  -0.008  -0.036  -0.009   0.000   0.000   0.000   0.000
 -0.132  -0.248  -0.008   0.003  -0.011   0.093   0.086   0.004   0.006   0.014   0.062   0.016   0.000   0.000   0.000   0.000
  0.004  -0.004  -0.315  -0.097   0.069  -0.003   0.004   0.082   0.127  -0.057   0.118   0.008   0.000   0.000   0.000   0.000
 -0.001   0.004  -0.089  -0.253   0.040  -0.004   0.006   0.127  -0.087  -0.114  -0.157   0.026   0.000   0.000   0.000   0.000
  0.002  -0.005   0.078   0.026  -0.255  -0.008   0.014  -0.057  -0.114  -0.032   0.022   0.045   0.000   0.000   0.000   0.000
  0.070  -0.121   0.036  -0.057  -0.004  -0.036   0.062   0.118  -0.157   0.022   0.072   0.179   0.000   0.000   0.000   0.000
  0.021  -0.036  -0.010   0.036   0.025  -0.009   0.016   0.008   0.026   0.045   0.179  -0.102   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.723   0.367   6.252   7.342
  2        0.785   0.805   6.637   8.227
  3        1.540   3.640   0.000   5.180
  4        1.540   3.640   0.000   5.180
------------------------------------------------
tot        4.588   8.452  12.889  25.929
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.003   0.016   2.944   2.957
  2       -0.010   0.013   1.446   1.448
  3       -0.011  -0.168   0.000  -0.180
  4       -0.011  -0.168   0.000  -0.180
------------------------------------------------
tot       -0.036  -0.307   4.390   4.046
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.12: real time    0.13
    STRESS:  cpu time    0.37: real time    0.37
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   132.94992   132.94992   132.94992
  Ewald    -101.27109 -1274.05193  -122.70874   119.56051  -207.92334    18.41643
  Hartree   461.50419  -199.77727   420.14483    62.39136  -108.50259    35.53083
  E(xc)    -141.74973  -141.27490  -140.81110     0.07411    -0.12884    -0.80635
  Local    -754.69868  1059.51194  -676.26200  -178.65719   310.69655   -67.38300
  n-local   -99.24359  -100.68892  -100.77118    -2.19877     3.81369     1.31229
  augment    93.98637    91.34345    88.66250    -0.47845     0.84147     4.57357
  Kinetic   413.61158   424.84096   403.47277    -1.41450     2.46003     8.70998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.08889    -7.14675     4.67707    -0.72282     1.25704     0.35379
  in kB     176.74828  -248.22239   162.44489   -25.10524    43.65961    12.28775
  external pressure =       30.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       46.13
      direct lattice vectors                 reciprocal lattice vectors
    -1.972231086  0.000000115 -1.134076546    -0.390548070  0.145199513 -0.202586800
     0.709369562  3.370659621  1.048317178    -0.019002650  0.290399043  0.033046843
     2.935189930  0.772948351 -5.104483800     0.082866480  0.027380426 -0.144110064

  length of vectors
     2.275043970  3.600488906  5.938732520     0.463305629  0.292890421  0.168476265


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.343E-14 0.327E-14 -.605E-14   0.000E+00 -.888E-14 0.000E+00   -.847E-21 -.212E-21 0.000E+00   -.254E-12 0.254E-13 0.445E-12
   -.981E-12 0.907E-12 0.156E-11   -.284E-13 0.000E+00 0.000E+00   -.678E-20 0.593E-20 0.678E-20   0.242E-12 0.232E-13 -.427E-12
   -.789E+02 -.135E+03 0.137E+03   0.778E+02 0.143E+03 -.135E+03   0.129E+01 -.901E+01 -.224E+01   -.141E-01 0.282E-01 0.245E-01
   0.789E+02 0.135E+03 -.137E+03   -.778E+02 -.143E+03 0.135E+03   -.129E+01 0.901E+01 0.224E+01   0.141E-01 -.282E-01 -.245E-01
 -----------------------------------------------------------------------------------------------
   -.570E-11 0.287E-11 0.121E-10   0.000E+00 0.000E+00 0.000E+00   0.222E-15 0.178E-14 0.000E+00   0.175E-12 0.117E-13 -.294E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      0.48148      0.38647     -3.11928         0.000000      0.000000      0.000000
      2.03001      0.92879     -3.53032         0.159474     -1.100114     -0.277335
     -0.35768      3.21482     -1.65992        -0.159474      1.100114      0.277335
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.08976280 eV

  energy  without entropy=      -27.08976280  energy(sigma->0) =      -27.08976280
 
 d Force = 0.4231811E-01[ 0.418E-01, 0.428E-01]  d Energy = 0.2624139E+00-0.220E+00
 d Force =-0.5838028E+01[-0.568E+01,-0.600E+01]  d Ewald  = 0.1249534E+02-0.183E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.262414  1 .order   -0.261118   -0.278284   -0.243952
  (g-gl).g = 0.107E+01      g.g   = 0.177E+01  gl.gl    = 0.691E+01
 g(Force)  = 0.123E+00   g(Stress)= 0.164E+01 ortho     =-0.187E+00
 gamma     =   0.15495
 trial     =   0.16027
 opt step  =   0.64107  (harmonic =   1.29908) maximal distance =0.07809373
 next E    =   -27.574542   (d E  =  -0.74719)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    1.95: real time    1.95


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1094210E+01  (-0.6346575E+01)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.2908744 magnetization       3.3377248

 Broyden mixing:
  rms(total) = 0.51297E+00    rms(broyden)= 0.51135E+00
  rms(prec ) = 0.81160E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -670.90682414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.44856791
  PAW double counting   =      1751.70811909    -1752.85927868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.27711503
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.18378747 eV

  energy without entropy =      -28.18378747  energy(sigma->0) =      -28.18378747


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.3772036E+00  (-0.1609428E+00)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.6018672 magnetization       3.3685668

 Broyden mixing:
  rms(total) = 0.29746E+00    rms(broyden)= 0.29727E+00
  rms(prec ) = 0.45110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8241
  0.8241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -654.68504999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.70135378
  PAW double counting   =      1732.09141640    -1732.13994946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -89.47709802
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.80658390 eV

  energy without entropy =      -27.80658390  energy(sigma->0) =      -27.80658390


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.5112009E-01  (-0.2476726E-01)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.4386020 magnetization       3.3551539

 Broyden mixing:
  rms(total) = 0.23501E+00    rms(broyden)= 0.23483E+00
  rms(prec ) = 0.38936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0014
  0.5706  1.4323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -652.99314231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64555309
  PAW double counting   =      1735.20526030    -1736.16659419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.14928409
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.75546382 eV

  energy without entropy =      -27.75546382  energy(sigma->0) =      -27.75546382


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.7147081E-01  (-0.9331752E-02)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5485428 magnetization       3.3618106

 Broyden mixing:
  rms(total) = 0.10326E+00    rms(broyden)= 0.10311E+00
  rms(prec ) = 0.16362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0613
  2.0454  0.7063  0.4323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -650.25773449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60177657
  PAW double counting   =      1734.32784037    -1735.23496757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -92.82365128
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.68399301 eV

  energy without entropy =      -27.68399301  energy(sigma->0) =      -27.68399301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1032522E-01  (-0.2032329E-02)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5337199 magnetization       3.3598019

 Broyden mixing:
  rms(total) = 0.36250E-01    rms(broyden)= 0.36121E-01
  rms(prec ) = 0.49688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1173
  2.3392  0.4024  0.6574  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.79546671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.56881858
  PAW double counting   =      1736.61260726    -1737.68369828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.07867203
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67366779 eV

  energy without entropy =      -27.67366779  energy(sigma->0) =      -27.67366779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.2259160E-02  (-0.3751686E-03)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5322939 magnetization       3.3590443

 Broyden mixing:
  rms(total) = 0.14955E-01    rms(broyden)= 0.14836E-01
  rms(prec ) = 0.18205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0991
  2.3361  1.2343  0.4029  0.6509  0.8715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.82136960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59892747
  PAW double counting   =      1738.53023232    -1739.63481758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.05164294
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67592695 eV

  energy without entropy =      -27.67592695  energy(sigma->0) =      -27.67592695


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.1060968E-02  (-0.5758962E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5294478 magnetization       3.3585811

 Broyden mixing:
  rms(total) = 0.10753E-01    rms(broyden)= 0.10689E-01
  rms(prec ) = 0.13016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3047
  2.4592  2.4592  1.1343  0.4033  0.6619  0.7101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.83926506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59324675
  PAW double counting   =      1739.36353130    -1740.45667215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.04057213
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67698792 eV

  energy without entropy =      -27.67698792  energy(sigma->0) =      -27.67698792


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    69
 total energy-change (2. order) :-0.1166710E-02  (-0.7264412E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5307428 magnetization       3.3587550

 Broyden mixing:
  rms(total) = 0.51543E-02    rms(broyden)= 0.49046E-02
  rms(prec ) = 0.61065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3652
  3.4485  2.4345  1.1435  0.4037  0.7937  0.6663  0.6663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.81687916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59075086
  PAW double counting   =      1740.42498462    -1741.44838149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.13137284
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67815462 eV

  energy without entropy =      -27.67815462  energy(sigma->0) =      -27.67815462


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    55
 total energy-change (2. order) :-0.2326323E-03  (-0.1395031E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5301345 magnetization       3.3584416

 Broyden mixing:
  rms(total) = 0.33039E-02    rms(broyden)= 0.32095E-02
  rms(prec ) = 0.40426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4311
  3.9932  2.4248  1.2904  1.2904  0.4035  0.7361  0.6550  0.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.87218602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59441981
  PAW double counting   =      1740.64840594    -1741.66834400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.08342638
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67838726 eV

  energy without entropy =      -27.67838726  energy(sigma->0) =      -27.67838726


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1251198E-03  (-0.1140445E-04)
 number of electron      27.9999993 magnetization       4.0000001
 augmentation part        9.5301345 magnetization       3.3584416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20918593
  Ewald energy   TEWEN  =     -1539.15458202
  -Hartree energ DENC   =      -649.92257594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59585952
  PAW double counting   =      1740.54645055    -1741.57104914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -93.02994075
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.67851238 eV

  energy without entropy =      -27.67851238  energy(sigma->0) =      -27.67851238


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.7254       2 -46.9572       3 -73.1663       4 -73.1663
 
 
 
 E-fermi :   1.9811     XC(G=0): -11.0588     alpha+bet :-10.1417


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.6639      1.00000
      2     -16.0691      1.00000
      3      -6.4147      1.00000
      4      -3.0424      1.00000
      5      -2.9798      1.00000
      6      -1.4923      1.00000
      7      -1.2945      1.00000
      8      -1.0216      1.00000
      9      -0.8911      1.00000
     10      -0.5828      1.00000
     11      -0.4847      1.00000
     12      -0.1363      1.00000
     13      -0.0269      1.00000
     14       0.3980      1.00000
     15       0.5015      1.00000
     16       1.6720      1.00000
     17       3.6311      0.00000
     18       6.0104      0.00000
     19       7.0445      0.00000
     20       9.6447      0.00000
     21      10.7459      0.00000
     22      15.2615      0.00000
     23      16.8556      0.00000
     24      18.0189      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.8389      1.00000
      2     -16.3398      1.00000
      3      -6.0792      1.00000
      4      -2.2977      1.00000
      5      -2.2830      1.00000
      6      -1.4531      1.00000
      7      -0.7318      1.00000
      8      -0.2120      1.00000
      9      -0.0778      1.00000
     10       0.6641      1.00000
     11       1.4044      1.00000
     12       1.7434      1.00000
     13       4.8812      0.00000
     14       6.2060      0.00000
     15       6.7542      0.00000
     16       7.0022      0.00000
     17       7.3230      0.00000
     18       8.4332      0.00000
     19       8.8728      0.00000
     20       9.7388      0.00000
     21      11.2373      0.00000
     22      15.8977      0.00000
     23      17.1975      0.00000
     24      18.5336      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.352  -0.004   0.039   0.060   0.050   0.199  -0.015  -0.008
 -0.004  -9.348  -0.003  -0.061  -0.125  -0.015   0.216  -0.001
  0.039  -0.003  -9.074  -0.397   0.367  -0.008  -0.001   0.164
  0.060  -0.061  -0.397  -8.820   0.165  -0.013   0.013   0.065
  0.050  -0.125   0.367   0.165  -8.724  -0.010   0.025  -0.076
  0.199  -0.015  -0.008  -0.013  -0.010   0.541  -0.005   0.003
 -0.015   0.216  -0.001   0.013   0.025  -0.005   0.547  -0.001
 -0.008  -0.001   0.164   0.065  -0.076   0.003  -0.001   0.575
 -0.013   0.013   0.065   0.092  -0.073   0.005  -0.006  -0.043
 -0.010   0.025  -0.076  -0.073   0.035   0.005  -0.012   0.036
  0.006  -0.011   0.043  -0.061   0.004  -0.001   0.002  -0.007
 -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -3.119   0.274   0.004  -0.024  -0.111  -1.075  -0.068  -0.003
  0.274  -3.438   0.061   0.087   0.154  -0.068  -0.997  -0.012
  0.004   0.061  -4.558   1.094  -0.972  -0.003  -0.012  -0.812
 -0.024   0.087   1.094  -5.866  -1.136  -0.000  -0.012  -0.193
 -0.111   0.154  -0.972  -1.136  -6.267   0.018  -0.021   0.158
 -1.075  -0.068  -0.003  -0.000   0.018   1.178   0.024  -0.001
 -0.068  -0.997  -0.012  -0.012  -0.021   0.024   1.150   0.006
 -0.003  -0.012  -0.812  -0.193   0.158  -0.001   0.006   1.035
 -0.000  -0.012  -0.193  -0.615   0.152  -0.004   0.010   0.111
  0.018  -0.021   0.158   0.152  -0.583  -0.012   0.018  -0.102
  0.001  -0.002   0.034  -0.055  -0.004  -0.001   0.001  -0.006
 -0.000   0.001  -0.004   0.007   0.000   0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  0.950  -0.034   0.003   0.012   0.022  -0.355  -0.163   0.002   0.018   0.020   0.005   0.039   0.000   0.000   0.000   0.000
 -0.034   0.989  -0.008  -0.022  -0.038  -0.163  -0.166  -0.000  -0.029  -0.037  -0.009  -0.067   0.000   0.000   0.000   0.000
  0.003  -0.008   1.222  -0.228   0.215   0.002  -0.002   0.022  -0.466   0.156  -0.320   0.020   0.000   0.000   0.000   0.000
  0.012  -0.022  -0.228   1.699   0.483   0.021  -0.035  -0.454   0.607   0.364   0.654  -0.172   0.000   0.000   0.000   0.000
  0.022  -0.038   0.215   0.483   1.880   0.025  -0.045   0.170   0.343   0.312   0.208  -0.166   0.000   0.000   0.000   0.000
 -0.355  -0.163   0.002   0.021   0.025   0.199   0.030  -0.012   0.018  -0.001  -0.084   0.016   0.000   0.000   0.000   0.000
 -0.163  -0.166  -0.002  -0.035  -0.045   0.030   0.164   0.022  -0.031   0.001   0.147  -0.028   0.000   0.000   0.000   0.000
  0.002  -0.000   0.022  -0.454   0.170  -0.012   0.022   0.365  -0.228   0.008   0.224  -0.157   0.000   0.000   0.000   0.000
  0.018  -0.029  -0.466   0.607   0.343   0.018  -0.031  -0.228   0.544  -0.002   0.006   0.094   0.000   0.000   0.000   0.000
  0.020  -0.037   0.156   0.364   0.312  -0.001   0.001   0.008  -0.002   0.218   0.394  -0.162   0.000   0.000   0.000   0.000
  0.005  -0.009  -0.320   0.654   0.208  -0.084   0.147   0.224   0.006   0.394   2.026  -0.602   0.000   0.000   0.000   0.000
  0.039  -0.067   0.020  -0.172  -0.166   0.016  -0.028  -0.157   0.094  -0.162  -0.602   0.311   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023   0.013  -0.007  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013   0.270  -0.150  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.007  -0.150   0.095   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.001   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.028   0.016   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.016  -0.010  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.922   0.014  -0.007  -0.021  -0.032  -0.382  -0.117   0.003  -0.001   0.002   0.067   0.021   0.000   0.000   0.000   0.000
  0.014   0.906   0.009   0.034   0.058  -0.117  -0.246  -0.004   0.004  -0.004  -0.116  -0.036   0.000   0.000   0.000   0.000
 -0.007   0.009   0.586   0.284  -0.261   0.005  -0.008  -0.305  -0.083   0.070   0.035  -0.009   0.000   0.000   0.000   0.000
 -0.021   0.034   0.284   0.279  -0.263  -0.002   0.004  -0.090  -0.246   0.025  -0.056   0.031   0.000   0.000   0.000   0.000
 -0.032   0.058  -0.261  -0.263   0.169   0.005  -0.009   0.062   0.038  -0.250  -0.004   0.021   0.000   0.000   0.000   0.000
 -0.382  -0.117   0.005  -0.002   0.005   0.172   0.078  -0.004  -0.002  -0.009  -0.028  -0.009   0.000   0.000   0.000   0.000
 -0.117  -0.246  -0.008   0.004  -0.009   0.078   0.082   0.007   0.003   0.015   0.048   0.015   0.000   0.000   0.000   0.000
  0.003  -0.004  -0.305  -0.090   0.062  -0.004   0.007   0.070   0.119  -0.055   0.119   0.003   0.000   0.000   0.000   0.000
 -0.001   0.004  -0.083  -0.246   0.038  -0.002   0.003   0.119  -0.081  -0.099  -0.156   0.027   0.000   0.000   0.000   0.000
  0.002  -0.004   0.070   0.025  -0.250  -0.009   0.015  -0.055  -0.099  -0.029   0.024   0.037   0.000   0.000   0.000   0.000
  0.067  -0.116   0.035  -0.056  -0.004  -0.028   0.048   0.119  -0.156   0.024   0.051   0.177   0.000   0.000   0.000   0.000
  0.021  -0.036  -0.009   0.031   0.021  -0.009   0.015   0.003   0.027   0.037   0.177  -0.097   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.002   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.710   0.333   6.199   7.242
  2        0.775   0.808   6.649   8.232
  3        1.532   3.634   0.000   5.166
  4        1.532   3.634   0.000   5.166
------------------------------------------------
tot        4.549   8.409  12.848  25.806
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.009   0.016   2.979   2.985
  2       -0.009   0.013   1.398   1.403
  3       -0.011  -0.165   0.000  -0.176
  4       -0.011  -0.165   0.000  -0.176
------------------------------------------------
tot       -0.041  -0.301   4.377   4.035
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.38: real time    0.38
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   135.20919   135.20919   135.20919
  Ewald    -144.34363 -1233.15425  -161.65769    93.51375  -162.62636    14.87394
  Hartree   427.28045  -166.57172   389.16352    46.31076   -80.53739    32.74534
  E(xc)    -141.60140  -141.25084  -140.70507     0.08556    -0.14879    -0.77001
  Local    -678.45993   982.57032  -608.14424  -136.23788   236.92661   -60.40647
  n-local  -100.10543   -99.42762  -101.69927    -1.77441     3.07972     1.36924
  augment    93.79973    91.86090    88.68150    -0.62826     1.09863     4.39693
  Kinetic   410.87285   427.24253   402.83638    -1.37150     2.38514     6.90393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.65178    -3.52148     3.68436    -0.10207     0.17751    -0.88707
  in kB      93.66710  -124.38723   130.14057    -3.60551     6.27021   -31.33342
  external pressure =       33.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       45.36
      direct lattice vectors                 reciprocal lattice vectors
    -2.014854952  0.000000104 -1.158586218    -0.381154056  0.153016695 -0.200269814
     0.699732143  3.201516068  1.114394923    -0.016336561  0.306033409  0.028410343
     2.977184489  0.639577012 -5.177515080     0.081775610  0.031628888 -0.142212973

  length of vectors
     2.324212233  3.461387908  6.006608747     0.456946957  0.307783167  0.167069347


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E-14 0.281E-14 -.741E-14   0.284E-13 0.000E+00 0.284E-13   0.000E+00 0.000E+00 0.424E-21   -.128E-13 0.363E-14 -.599E-14
   -.103E-11 0.647E-12 0.160E-11   -.853E-13 0.426E-13 0.171E-12   -.169E-20 -.212E-21 0.169E-20   0.381E-14 -.363E-13 0.132E-13
   -.904E+02 -.111E+03 0.157E+03   0.896E+02 0.117E+03 -.156E+03   0.118E+01 -.717E+01 -.205E+01   0.616E-02 0.194E-02 -.107E-01
   0.904E+02 0.111E+03 -.157E+03   -.896E+02 -.117E+03 0.156E+03   -.118E+01 0.717E+01 0.205E+01   -.616E-02 -.194E-02 0.107E-01
 -----------------------------------------------------------------------------------------------
   -.286E-11 -.772E-11 0.119E-11   0.000E+00 -.142E-13 0.284E-13   0.000E+00 0.000E+00 0.444E-15   -.170E-13 -.778E-13 -.351E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000     -0.000000
      0.48116      0.31979     -3.16805        -0.000000     -0.000000     -0.000000
      2.05537      0.76030     -3.57442         0.347813     -1.037446     -0.604869
     -0.39331      3.08079     -1.64729        -0.347813      1.037446      0.604869
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.67851238 eV

  energy  without entropy=      -27.67851238  energy(sigma->0) =      -27.67851238
 
 d Force = 0.1173016E+00[ 0.113E+00, 0.121E+00]  d Energy = 0.5887496E+00-0.471E+00
 d Force =-0.1481472E+02[-0.134E+02,-0.162E+02]  d Ewald  = 0.4112395E+02-0.559E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.02
     LOOP+:  cpu time    2.75: real time    2.75


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.18: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.2001000E+01  (-0.2761417E+02)
 number of electron      28.0000004 magnetization       4.0000001
 augmentation part        9.0877809 magnetization       3.2454321

 Broyden mixing:
  rms(total) = 0.11238E+01    rms(broyden)= 0.11217E+01
  rms(prec ) = 0.17233E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -623.59126253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.65698110
  PAW double counting   =      1740.41747976    -1741.44546628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.85796316
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -29.67938717 eV

  energy without entropy =      -29.67938717  energy(sigma->0) =      -29.67938717


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1272895E+01  (-0.1042275E+01)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.6824494 magnetization       3.3141149

 Broyden mixing:
  rms(total) = 0.66521E+00    rms(broyden)= 0.66485E+00
  rms(prec ) = 0.10181E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  0.8246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -590.02480169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.89054058
  PAW double counting   =      1700.07602112    -1699.14882291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -67.34027277
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.40649173 eV

  energy without entropy =      -28.40649173  energy(sigma->0) =      -28.40649173


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.1193155E+00  (-0.1317221E+00)
 number of electron      28.0000004 magnetization       4.0000001
 augmentation part        9.3149097 magnetization       3.2935758

 Broyden mixing:
  rms(total) = 0.59118E+00    rms(broyden)= 0.59068E+00
  rms(prec ) = 0.99084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9225
  0.5143  1.3307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -586.49343509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60965502
  PAW double counting   =      1704.90365572    -1705.58540573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -68.86249005
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.28717619 eV

  energy without entropy =      -28.28717619  energy(sigma->0) =      -28.28717619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.4798929E+00  (-0.4745014E-01)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5814441 magnetization       3.3300321

 Broyden mixing:
  rms(total) = 0.20384E+00    rms(broyden)= 0.20341E+00
  rms(prec ) = 0.29339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0655
  2.0622  0.7264  0.4080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.92850788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.52566146
  PAW double counting   =      1701.45445911    -1701.95142282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -74.04831713
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.80728331 eV

  energy without entropy =      -27.80728331  energy(sigma->0) =      -27.80728331


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.3509628E-01  (-0.9435959E-02)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5493949 magnetization       3.3234939

 Broyden mixing:
  rms(total) = 0.79599E-01    rms(broyden)= 0.79415E-01
  rms(prec ) = 0.97970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1229
  2.3135  0.3911  0.6761  1.1108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.81605899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.50907951
  PAW double counting   =      1706.51898520    -1707.43214852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.69288817
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.77218704 eV

  energy without entropy =      -27.77218704  energy(sigma->0) =      -27.77218704


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1517804E-01  (-0.1684061E-02)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5472057 magnetization       3.3225238

 Broyden mixing:
  rms(total) = 0.31970E-01    rms(broyden)= 0.31778E-01
  rms(prec ) = 0.39359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0919
  2.3118  0.3913  0.6561  1.1443  0.9562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.86913819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55425005
  PAW double counting   =      1709.09511337    -1710.02379185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.68464239
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.78736507 eV

  energy without entropy =      -27.78736507  energy(sigma->0) =      -27.78736507


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.4937789E-02  (-0.2254860E-03)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5431147 magnetization       3.3217479

 Broyden mixing:
  rms(total) = 0.21819E-01    rms(broyden)= 0.21665E-01
  rms(prec ) = 0.26369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3102
  2.4491  2.4491  1.1366  0.3912  0.6507  0.7843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.76719616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53934587
  PAW double counting   =      1710.33791740    -1711.20762862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.83558530
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.79230286 eV

  energy without entropy =      -27.79230286  energy(sigma->0) =      -27.79230286


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.4835150E-02  (-0.2673936E-03)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5454219 magnetization       3.3207527

 Broyden mixing:
  rms(total) = 0.12324E-01    rms(broyden)= 0.11928E-01
  rms(prec ) = 0.15257E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3703
  3.4083  2.4329  0.3914  1.0097  1.0097  0.6810  0.6588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.74041824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53295444
  PAW double counting   =      1711.75334284    -1712.48400024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.99986075
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.79713801 eV

  energy without entropy =      -27.79713801  energy(sigma->0) =      -27.79713801


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.1309229E-02  (-0.8126137E-04)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5441388 magnetization       3.3193487

 Broyden mixing:
  rms(total) = 0.79912E-02    rms(broyden)= 0.77804E-02
  rms(prec ) = 0.96899E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  3.9913  2.4149  1.2920  1.2920  0.3913  0.6544  0.6544  0.8100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.89901503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.54313986
  PAW double counting   =      1712.25181510    -1712.97460311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.86062799
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.79844724 eV

  energy without entropy =      -27.79844724  energy(sigma->0) =      -27.79844724


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.7681864E-03  (-0.7288959E-04)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5444914 magnetization       3.3176109

 Broyden mixing:
  rms(total) = 0.49696E-02    rms(broyden)= 0.47134E-02
  rms(prec ) = 0.66651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6086
  5.1839  2.4732  2.3113  0.3913  1.0265  1.0265  0.7589  0.6399  0.6660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -581.00415125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.54526336
  PAW double counting   =      1712.12247567    -1712.85739744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.74624971
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.79921543 eV

  energy without entropy =      -27.79921543  energy(sigma->0) =      -27.79921543


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  11)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.1745579E-03  (-0.2315954E-04)
 number of electron      28.0000005 magnetization       4.0000001
 augmentation part        9.5444914 magnetization       3.3176109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.75148725
  Ewald energy   TEWEN  =     -1634.25878278
  -Hartree energ DENC   =      -580.93841265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.54039730
  PAW double counting   =      1711.87173052    -1712.61018929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.80375980
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.79938998 eV

  energy without entropy =      -27.79938998  energy(sigma->0) =      -27.79938998


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.0886       2 -46.4102       3 -72.3709       4 -72.3709
 
 
 
 E-fermi :   2.6335     XC(G=0): -11.3754     alpha+bet :-10.6324


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.8829      1.00000
      2     -15.2615      1.00000
      3      -5.6649      1.00000
      4      -2.7577      1.00000
      5      -1.7413      1.00000
      6      -0.6063      1.00000
      7      -0.4755      1.00000
      8      -0.2536      1.00000
      9      -0.1410      1.00000
     10      -0.0873      1.00000
     11       0.3443      1.00000
     12       0.4028      1.00000
     13       0.5275      1.00000
     14       0.8479      1.00000
     15       0.9468      1.00000
     16       1.9071      1.00000
     17       4.1865      0.00000
     18       6.2576      0.00000
     19       7.6388      0.00000
     20      10.5945      0.00000
     21      11.5291      0.00000
     22      18.2622      0.00000
     23      18.8552      0.00000
     24      19.6699      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.0814      1.00000
      2     -15.5533      1.00000
      3      -5.4028      1.00000
      4      -2.1060      1.00000
      5      -0.9142      1.00000
      6      -0.2666      1.00000
      7      -0.0134      1.00000
      8       0.1036      1.00000
      9       1.0075      1.00000
     10       1.3505      1.00000
     11       1.6558      1.00000
     12       2.3122      1.00000
     13       5.4093      0.00000
     14       6.3856      0.00000
     15       7.2494      0.00000
     16       7.5696      0.00000
     17       7.9019      0.00000
     18       8.7650      0.00000
     19       9.2833      0.00000
     20      10.7864      0.00000
     21      12.0058      0.00000
     22      18.5003      0.00000
     23      19.4199      0.00000
     24      20.3904      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.952   0.032   0.105   0.057   0.091   0.084  -0.021  -0.024
  0.032  -8.989  -0.064  -0.021  -0.226  -0.021   0.109   0.011
  0.105  -0.064  -8.688  -0.424   0.349  -0.024   0.011   0.055
  0.057  -0.021  -0.424  -8.371   0.201  -0.016   0.009   0.067
  0.091  -0.226   0.349   0.201  -8.336  -0.020   0.052  -0.074
  0.084  -0.021  -0.024  -0.016  -0.020   0.574  -0.001   0.009
 -0.021   0.109   0.011   0.009   0.052  -0.001   0.575  -0.007
 -0.024   0.011   0.055   0.067  -0.074   0.009  -0.007   0.606
 -0.016   0.009   0.067  -0.025  -0.079   0.004  -0.001  -0.046
 -0.020   0.052  -0.074  -0.079  -0.077   0.009  -0.020   0.034
  0.014  -0.025   0.046  -0.063   0.006  -0.003   0.005  -0.008
 -0.002   0.003  -0.005   0.007  -0.001   0.000  -0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -2.724   0.287  -0.115   0.043  -0.308  -1.190  -0.069   0.013
  0.287  -3.058   0.319   0.006   0.467  -0.069  -1.110  -0.056
 -0.115   0.319  -4.093   1.011  -0.940   0.013  -0.056  -0.935
  0.043   0.006   1.011  -5.325  -1.105  -0.015   0.005  -0.181
 -0.308   0.467  -0.940  -1.105  -5.784   0.049  -0.066   0.151
 -1.190  -0.069   0.013  -0.015   0.049   1.210   0.025  -0.014
 -0.069  -1.110  -0.056   0.005  -0.066   0.025   1.180   0.032
  0.013  -0.056  -0.935  -0.181   0.151  -0.014   0.032   1.075
 -0.015   0.005  -0.181  -0.748   0.147   0.002   0.002   0.102
  0.049  -0.066   0.151   0.147  -0.712  -0.033   0.052  -0.099
  0.004  -0.008   0.035  -0.052  -0.000  -0.002   0.003  -0.006
 -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  0.968  -0.033   0.036   0.008   0.074  -0.320  -0.117   0.034  -0.006   0.042  -0.030   0.052   0.000   0.000   0.000   0.000
 -0.033   1.007  -0.065  -0.015  -0.128  -0.117  -0.184  -0.052   0.016  -0.077   0.052  -0.090   0.000   0.000   0.000   0.000
  0.036  -0.065   1.205  -0.185   0.217   0.034  -0.053   0.005  -0.404   0.154  -0.351   0.055   0.000   0.000   0.000   0.000
  0.008  -0.015  -0.185   1.613   0.446  -0.003   0.010  -0.395   0.464   0.269   0.619  -0.173   0.000   0.000   0.000   0.000
  0.074  -0.128   0.217   0.446   1.850   0.046  -0.085   0.164   0.254   0.225   0.113  -0.107   0.000   0.000   0.000   0.000
 -0.320  -0.117   0.034  -0.003   0.046   0.146   0.020   0.001  -0.001   0.004  -0.079   0.012   0.000   0.000   0.000   0.000
 -0.117  -0.184  -0.053   0.010  -0.085   0.020   0.123  -0.004   0.000  -0.005   0.137  -0.021   0.000   0.000   0.000   0.000
  0.034  -0.052   0.005  -0.395   0.164   0.001  -0.004   0.285  -0.168   0.003   0.136  -0.108   0.000   0.000   0.000   0.000
 -0.006   0.016  -0.404   0.464   0.254  -0.001   0.000  -0.168   0.397  -0.026   0.023   0.071   0.000   0.000   0.000   0.000
  0.042  -0.077   0.154   0.269   0.225   0.004  -0.005   0.003  -0.026   0.144   0.263  -0.105   0.000   0.000   0.000   0.000
 -0.030   0.052  -0.351   0.619   0.113  -0.079   0.137   0.136   0.023   0.263   2.002  -0.582   0.000   0.000   0.000   0.000
  0.052  -0.090   0.055  -0.173  -0.107   0.012  -0.021  -0.108   0.071  -0.105  -0.582   0.290   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.009  -0.008   0.004  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.008   0.235  -0.131   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004  -0.131   0.083  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.024   0.014  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.014  -0.008   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.937   0.022  -0.046  -0.006  -0.083  -0.339  -0.083   0.006  -0.000   0.001   0.068   0.023   0.000   0.000   0.000   0.000
  0.022   0.911   0.077   0.008   0.145  -0.083  -0.243  -0.004   0.005  -0.006  -0.119  -0.040   0.000   0.000   0.000   0.000
 -0.046   0.077   0.609   0.277  -0.255   0.008  -0.008  -0.287  -0.073   0.060   0.033  -0.010   0.000   0.000   0.000   0.000
 -0.006   0.008   0.277   0.301  -0.267  -0.002   0.007  -0.078  -0.233   0.025  -0.055   0.025   0.000   0.000   0.000   0.000
 -0.083   0.145  -0.255  -0.267   0.190   0.004  -0.010   0.054   0.034  -0.238  -0.007   0.011   0.000   0.000   0.000   0.000
 -0.339  -0.083   0.008  -0.002   0.004   0.129   0.051  -0.011   0.003  -0.011  -0.018  -0.010   0.000   0.000   0.000   0.000
 -0.083  -0.243  -0.008   0.007  -0.010   0.051   0.070   0.016  -0.008   0.022   0.031   0.018   0.000   0.000   0.000   0.000
  0.006  -0.004  -0.287  -0.078   0.054  -0.011   0.016   0.051   0.106  -0.050   0.117  -0.006   0.000   0.000   0.000   0.000
 -0.000   0.005  -0.073  -0.233   0.034   0.003  -0.008   0.106  -0.069  -0.073  -0.153   0.029   0.000   0.000   0.000   0.000
  0.001  -0.006   0.060   0.025  -0.238  -0.011   0.022  -0.050  -0.073  -0.021   0.025   0.023   0.000   0.000   0.000   0.000
  0.068  -0.119   0.033  -0.055  -0.007  -0.018   0.031   0.117  -0.153   0.025   0.016   0.178   0.000   0.000   0.000   0.000
  0.023  -0.040  -0.010   0.025   0.011  -0.010   0.018  -0.006   0.029   0.023   0.178  -0.091   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.699   0.279   6.124   7.102
  2        0.739   0.756   6.639   8.133
  3        1.515   3.622   0.000   5.137
  4        1.515   3.622   0.000   5.137
------------------------------------------------
tot        4.468   8.279  12.763  25.509
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.020   0.015   3.030   3.025
  2       -0.008   0.013   1.344   1.349
  3       -0.012  -0.173   0.000  -0.185
  4       -0.012  -0.173   0.000  -0.185
------------------------------------------------
tot       -0.052  -0.317   4.374   4.005
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.40: real time    0.40
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   141.75149   141.75149   141.75149
  Ewald    -254.79602 -1107.56022  -271.90242    36.75311   -63.91598    14.69554
  Hartree   349.81482   -81.37321   312.44494    13.18283   -22.92581    32.10358
  E(xc)    -141.29024  -141.22284  -140.45818     0.10637    -0.18498    -0.71479
  Local    -496.01242   765.58462  -427.59617   -46.31634    80.54726   -58.77470
  n-local  -102.40993   -98.31022  -103.97191    -0.74912     1.30966     1.34189
  augment    93.51630    92.80342    88.66324    -0.79110     1.36876     4.16911
  Kinetic   406.57967   432.69389   401.53067    -1.25750     2.18692     4.33743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.84639     4.36693     0.46171     0.92819    -1.61419    -2.84191
  in kB    -105.40627   161.71428    17.09772    34.37242   -59.77584  -105.24021
  external pressure =       24.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       43.27
      direct lattice vectors                 reciprocal lattice vectors
    -2.100102686  0.000000081 -1.207605563    -0.363048688  0.171925068 -0.196720244
     0.680457304  2.863228961  1.246550414    -0.010406430  0.343850157  0.018097464
     3.061173605  0.372834334 -5.323577639     0.079917586  0.041515106 -0.138981750

  length of vectors
     2.422548758  3.196089824  6.152257160     0.447282275  0.344483298  0.165608730


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E-13 0.369E-14 -.172E-13   0.284E-13 0.000E+00 0.568E-13   -.656E-20 -.265E-22 -.847E-21   -.233E-14 0.204E-14 -.172E-14
   -.107E-11 0.173E-12 0.167E-11   0.568E-13 0.000E+00 0.000E+00   0.381E-20 -.265E-21 -.254E-20   0.730E-14 0.781E-14 -.966E-14
   -.105E+03 -.695E+02 0.182E+03   0.104E+03 0.725E+02 -.181E+03   0.109E+01 -.344E+01 -.190E+01   0.213E-02 -.307E-01 -.371E-02
   0.105E+03 0.695E+02 -.182E+03   -.104E+03 -.725E+02 0.181E+03   -.109E+01 0.344E+01 0.190E+01   -.213E-02 0.307E-01 0.371E-02
 -----------------------------------------------------------------------------------------------
   -.125E-11 -.462E-11 -.796E-12   0.000E+00 -.142E-13 0.284E-13   0.000E+00 0.444E-15 -.222E-15   -.276E-14 0.123E-13 -.204E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      0.48054      0.18642     -3.26559        -0.000000     -0.000000      0.000000
      2.10793      0.43657     -3.66582         0.309155     -0.436035     -0.537640
     -0.46640      2.79949     -1.61881        -0.309155      0.436035      0.537640
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.79938998 eV

  energy  without entropy=      -27.79938998  energy(sigma->0) =      -27.79938998
 
 d Force = 0.1524531E+00[ 0.900E-01, 0.215E+00]  d Energy = 0.1208776E+00 0.316E-01
 d Force =-0.1985645E+02[-0.153E+02,-0.245E+02]  d Ewald  = 0.9510420E+02-0.115E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.02
     LOOP+:  cpu time    3.07: real time    3.07


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.21: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.7385671E+00  (-0.5326639E+01)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.8507556 magnetization       3.3518709

 Broyden mixing:
  rms(total) = 0.52537E+00    rms(broyden)= 0.52449E+00
  rms(prec ) = 0.84806E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -586.52453534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.65141802
  PAW double counting   =      1711.78542570    -1712.52913595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -104.61207957
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.53778249 eV

  energy without entropy =      -28.53778249  energy(sigma->0) =      -28.53778249


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.4041475E+00  (-0.1807922E+00)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.4076194 magnetization       3.3165329

 Broyden mixing:
  rms(total) = 0.36059E+00    rms(broyden)= 0.36038E+00
  rms(prec ) = 0.58967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -603.43193268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.40061404
  PAW double counting   =      1732.19658752    -1734.52399885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -86.46602963
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.13363495 eV

  energy without entropy =      -28.13363495  energy(sigma->0) =      -28.13363495


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.7995838E-01  (-0.3783106E-01)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.6493301 magnetization       3.3316337

 Broyden mixing:
  rms(total) = 0.26527E+00    rms(broyden)= 0.26493E+00
  rms(prec ) = 0.46018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  0.4501  1.2198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -604.19568072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.45238014
  PAW double counting   =      1728.24557369    -1729.53420458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -86.71286976
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.05367658 eV

  energy without entropy =      -28.05367658  energy(sigma->0) =      -28.05367658


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1089027E+00  (-0.1031096E-01)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5329550 magnetization       3.3244790

 Broyden mixing:
  rms(total) = 0.99144E-01    rms(broyden)= 0.98926E-01
  rms(prec ) = 0.15122E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9861
  1.8732  0.6921  0.3931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -607.99498791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.51934693
  PAW double counting   =      1729.32765082    -1730.45884116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.02906721
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.94477387 eV

  energy without entropy =      -27.94477387  energy(sigma->0) =      -27.94477387


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.1014011E-01  (-0.1856941E-02)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5297810 magnetization       3.3263006

 Broyden mixing:
  rms(total) = 0.39652E-01    rms(broyden)= 0.39588E-01
  rms(prec ) = 0.55333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1036
  2.2540  0.3805  0.6484  1.1315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.58018442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55349905
  PAW double counting   =      1727.15964459    -1728.12546001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.63325763
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93463376 eV

  energy without entropy =      -27.93463376  energy(sigma->0) =      -27.93463376


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.5094587E-03  (-0.6117558E-03)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5334161 magnetization       3.3296621

 Broyden mixing:
  rms(total) = 0.14321E-01    rms(broyden)= 0.14207E-01
  rms(prec ) = 0.17870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  2.3166  0.3832  1.2270  0.6461  0.8466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.52010930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.51926702
  PAW double counting   =      1724.32706411    -1725.15015307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.80233663
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93514322 eV

  energy without entropy =      -27.93514322  energy(sigma->0) =      -27.93514322


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.6592440E-03  (-0.6060602E-04)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5351532 magnetization       3.3307686

 Broyden mixing:
  rms(total) = 0.10058E-01    rms(broyden)= 0.10016E-01
  rms(prec ) = 0.12842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2049
  2.2523  1.9727  1.2606  0.3833  0.6804  0.6804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.58633687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53232076
  PAW double counting   =      1723.69581706    -1724.51638358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.75234448
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93580246 eV

  energy without entropy =      -27.93580246  energy(sigma->0) =      -27.93580246


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.7322907E-03  (-0.4179774E-04)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5339455 magnetization       3.3313538

 Broyden mixing:
  rms(total) = 0.54448E-02    rms(broyden)= 0.53475E-02
  rms(prec ) = 0.67401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2963
  2.8646  2.4684  1.1788  0.3833  0.8289  0.6753  0.6753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.66396320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53915799
  PAW double counting   =      1722.98526772    -1723.85279712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.63532479
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93653475 eV

  energy without entropy =      -27.93653475  energy(sigma->0) =      -27.93653475


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   9)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    59
 total energy-change (2. order) :-0.2785677E-03  (-0.1522567E-04)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5351196 magnetization       3.3320021

 Broyden mixing:
  rms(total) = 0.34557E-02    rms(broyden)= 0.33749E-02
  rms(prec ) = 0.43260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3740
  3.6899  2.4314  1.2087  1.2087  0.3833  0.7678  0.6512  0.6512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.59061953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53590847
  PAW double counting   =      1722.57500844    -1723.44787484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.70036051
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93681332 eV

  energy without entropy =      -27.93681332  energy(sigma->0) =      -27.93681332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  10)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1245907E-03  (-0.8485606E-05)
 number of electron      27.9999998 magnetization       4.0000002
 augmentation part        9.5351196 magnetization       3.3320021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.68387584
  Ewald energy   TEWEN  =     -1594.64089066
  -Hartree energ DENC   =      -608.54197221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53437752
  PAW double counting   =      1722.51218306    -1723.38614834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.74650261
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -27.93693791 eV

  energy without entropy =      -27.93693791  energy(sigma->0) =      -27.93693791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.3867       2 -46.6859       3 -72.7288       4 -72.7288
 
 
 
 E-fermi :   2.3617     XC(G=0): -11.2312     alpha+bet :-10.4023


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.2257      1.00000
      2     -15.6131      1.00000
      3      -6.0140      1.00000
      4      -2.9500      1.00000
      5      -2.2719      1.00000
      6      -0.9201      1.00000
      7      -0.8070      1.00000
      8      -0.6388      1.00000
      9      -0.4383      1.00000
     10      -0.4280      1.00000
     11      -0.0605      1.00000
     12       0.1824      1.00000
     13       0.2213      1.00000
     14       0.6305      1.00000
     15       0.7071      1.00000
     16       1.7620      1.00000
     17       3.9387      0.00000
     18       6.1298      0.00000
     19       7.3739      0.00000
     20      10.2063      0.00000
     21      11.1126      0.00000
     22      17.2709      0.00000
     23      18.0523      0.00000
     24      19.0278      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.4104      1.00000
      2     -15.8920      1.00000
      3      -5.7251      1.00000
      4      -2.2598      1.00000
      5      -1.5002      1.00000
      6      -0.7977      1.00000
      7      -0.3435      1.00000
      8      -0.0385      1.00000
      9       0.5413      1.00000
     10       0.9980      1.00000
     11       1.5084      1.00000
     12       2.0373      1.00000
     13       5.1547      0.00000
     14       6.2727      0.00000
     15       7.0269      0.00000
     16       7.3011      0.00000
     17       7.6229      0.00000
     18       8.5969      0.00000
     19       9.0874      0.00000
     20      10.3679      0.00000
     21      11.5975      0.00000
     22      17.9105      0.00000
     23      18.3528      0.00000
     24      19.6535      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.143   0.020   0.077   0.064   0.073   0.139  -0.019  -0.018
  0.020  -9.167  -0.033  -0.043  -0.185  -0.019   0.161   0.005
  0.077  -0.033  -8.865  -0.417   0.361  -0.018   0.005   0.106
  0.064  -0.043  -0.417  -8.574   0.185  -0.017   0.012   0.067
  0.073  -0.185   0.361   0.185  -8.513  -0.016   0.042  -0.075
  0.139  -0.019  -0.018  -0.017  -0.016   0.558  -0.002   0.007
 -0.019   0.161   0.005   0.012   0.042  -0.002   0.561  -0.004
 -0.018   0.005   0.106   0.067  -0.075   0.007  -0.004   0.592
 -0.017   0.012   0.067   0.029  -0.076   0.005  -0.003  -0.045
 -0.016   0.042  -0.075  -0.076  -0.025   0.007  -0.016   0.035
  0.012  -0.021   0.045  -0.062   0.005  -0.002   0.004  -0.007
 -0.002   0.003  -0.005   0.007  -0.001   0.000  -0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.905   0.273  -0.066   0.012  -0.239  -1.137  -0.067   0.006
  0.273  -3.223   0.219   0.048   0.356  -0.067  -1.059  -0.039
 -0.066   0.219  -4.314   1.050  -0.960   0.006  -0.039  -0.877
  0.012   0.048   1.050  -5.571  -1.111  -0.009  -0.003  -0.187
 -0.239   0.356  -0.960  -1.111  -6.009   0.038  -0.050   0.155
 -1.137  -0.067   0.006  -0.009   0.038   1.195   0.024  -0.008
 -0.067  -1.059  -0.039  -0.003  -0.050   0.024   1.168   0.022
  0.006  -0.039  -0.877  -0.187   0.155  -0.008   0.022   1.056
 -0.009  -0.003  -0.187  -0.687   0.148  -0.001   0.006   0.106
  0.038  -0.050   0.155   0.148  -0.651  -0.025   0.040  -0.101
  0.003  -0.006   0.035  -0.053  -0.002  -0.001   0.002  -0.006
 -0.001   0.001  -0.005   0.007   0.000   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.960  -0.032   0.025   0.011   0.058  -0.337  -0.134   0.020   0.006   0.035  -0.013   0.047   0.000   0.000   0.000   0.000
 -0.032   0.997  -0.045  -0.021  -0.100  -0.134  -0.181  -0.030  -0.006  -0.064   0.023  -0.082   0.000   0.000   0.000   0.000
  0.025  -0.045   1.213  -0.203   0.217   0.020  -0.030   0.012  -0.429   0.156  -0.336   0.039   0.000   0.000   0.000   0.000
  0.011  -0.021  -0.203   1.647   0.458   0.009  -0.013  -0.419   0.520   0.306   0.632  -0.170   0.000   0.000   0.000   0.000
  0.058  -0.100   0.217   0.458   1.860   0.039  -0.070   0.168   0.288   0.260   0.153  -0.130   0.000   0.000   0.000   0.000
 -0.337  -0.134   0.020   0.009   0.039   0.168   0.025  -0.003   0.007   0.003  -0.077   0.012   0.000   0.000   0.000   0.000
 -0.134  -0.181  -0.030  -0.013  -0.070   0.025   0.138   0.005  -0.012  -0.005   0.134  -0.021   0.000   0.000   0.000   0.000
  0.020  -0.030   0.012  -0.419   0.168  -0.003   0.005   0.315  -0.191   0.005   0.172  -0.128   0.000   0.000   0.000   0.000
  0.006  -0.006  -0.429   0.520   0.288   0.007  -0.012  -0.191   0.453  -0.018   0.014   0.082   0.000   0.000   0.000   0.000
  0.035  -0.064   0.156   0.306   0.260   0.003  -0.005   0.005  -0.018   0.172   0.315  -0.127   0.000   0.000   0.000   0.000
 -0.013   0.023  -0.336   0.632   0.153  -0.077   0.134   0.172   0.014   0.315   2.006  -0.584   0.000   0.000   0.000   0.000
  0.047  -0.082   0.039  -0.170  -0.130   0.012  -0.021  -0.128   0.082  -0.127  -0.584   0.295   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.014   0.001  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.249  -0.139  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.139   0.088   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.026   0.015   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.015  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.932   0.017  -0.031  -0.014  -0.067  -0.358  -0.097   0.003  -0.001  -0.000   0.068   0.025   0.000   0.000   0.000   0.000
  0.017   0.912   0.051   0.023   0.118  -0.097  -0.245  -0.002   0.004  -0.002  -0.118  -0.043   0.000   0.000   0.000   0.000
 -0.031   0.051   0.598   0.282  -0.259   0.006  -0.008  -0.294  -0.077   0.064   0.033  -0.010   0.000   0.000   0.000   0.000
 -0.014   0.023   0.282   0.291  -0.264  -0.002   0.005  -0.083  -0.238   0.025  -0.055   0.028   0.000   0.000   0.000   0.000
 -0.067   0.118  -0.259  -0.264   0.181   0.004  -0.009   0.057   0.035  -0.243  -0.007   0.015   0.000   0.000   0.000   0.000
 -0.358  -0.097   0.006  -0.002   0.004   0.147   0.061  -0.008   0.000  -0.010  -0.022  -0.010   0.000   0.000   0.000   0.000
 -0.097  -0.245  -0.008   0.005  -0.009   0.061   0.076   0.012  -0.002   0.019   0.038   0.017   0.000   0.000   0.000   0.000
  0.003  -0.002  -0.294  -0.083   0.057  -0.008   0.012   0.058   0.111  -0.052   0.117  -0.002   0.000   0.000   0.000   0.000
 -0.001   0.004  -0.077  -0.238   0.035   0.000  -0.002   0.111  -0.074  -0.083  -0.153   0.028   0.000   0.000   0.000   0.000
 -0.000  -0.002   0.064   0.025  -0.243  -0.010   0.019  -0.052  -0.083  -0.024   0.024   0.029   0.000   0.000   0.000   0.000
  0.068  -0.118   0.033  -0.055  -0.007  -0.022   0.038   0.117  -0.153   0.024   0.031   0.178   0.000   0.000   0.000   0.000
  0.025  -0.043  -0.010   0.028   0.015  -0.010   0.017  -0.002   0.028   0.029   0.178  -0.092   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.001   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.701   0.300   6.151   7.152
  2        0.754   0.783   6.640   8.177
  3        1.522   3.626   0.000   5.148
  4        1.522   3.626   0.000   5.148
------------------------------------------------
tot        4.498   8.335  12.792  25.624
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.016   0.015   3.009   3.009
  2       -0.008   0.013   1.361   1.366
  3       -0.012  -0.167   0.000  -0.178
  4       -0.012  -0.167   0.000  -0.178
------------------------------------------------
tot       -0.047  -0.305   4.370   4.018
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   138.68388   138.68388   138.68388
  Ewald    -207.59333 -1164.66962  -222.37844    60.54285  -105.28786    12.70138
  Hartree   381.70732  -118.78760   345.66793    26.87961   -46.74538    30.96059
  E(xc)    -141.38579  -141.19808  -140.53091     0.10361    -0.18020    -0.73441
  Local    -572.38744   862.82695  -507.28262   -83.72337   145.60051   -55.92993
  n-local  -101.46512   -98.66253  -103.05128    -1.18525     2.05830     1.36260
  augment    93.65288    92.42293    88.70609    -0.77993     1.35924     4.24971
  Kinetic   408.12254   430.23849   401.99969    -1.35275     2.35253     5.26003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.66509     0.85440     1.81435     0.48469    -0.84290    -2.13003
  in kB     -24.09623    30.95522    65.73428    17.56033   -30.53854   -77.17120
  external pressure =       24.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.22
      direct lattice vectors                 reciprocal lattice vectors
    -2.064860600  0.000000091 -1.187340579    -0.370438590  0.163505951 -0.198002106
     0.688425674  3.003079520  1.191916292    -0.012971152  0.327011922  0.022557682
     3.026451842  0.483107861 -5.263194225     0.080630929  0.037170125 -0.140222299

  length of vectors
     2.381895663  3.303495264  6.090485810     0.450736929  0.328045571  0.165967642


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E-13 0.616E-14 -.204E-13   -.568E-13 -.711E-14 0.568E-13   0.000E+00 -.529E-22 -.212E-21   0.754E-14 0.186E-13 -.307E-13
   -.105E-11 0.369E-12 0.164E-11   0.000E+00 0.000E+00 0.000E+00   -.339E-20 0.000E+00 0.339E-20   0.110E-15 -.867E-14 0.308E-13
   -.993E+02 -.851E+02 0.173E+03   0.985E+02 0.894E+02 -.171E+03   0.109E+01 -.512E+01 -.189E+01   0.737E-02 0.187E-01 -.128E-01
   0.993E+02 0.851E+02 -.173E+03   -.985E+02 -.894E+02 0.171E+03   -.109E+01 0.512E+01 0.189E+01   -.737E-02 -.187E-01 0.128E-01
 -----------------------------------------------------------------------------------------------
   0.512E-12 0.202E-11 -.114E-12   0.284E-13 -.142E-13 0.284E-13   0.000E+00 0.000E+00 0.222E-15   -.249E-13 0.963E-14 0.231E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      0.48080      0.24155     -3.22527         0.000000      0.000000      0.000000
      2.08654      0.57298     -3.62864         0.356004     -0.799673     -0.619113
     -0.43653      2.91321     -1.62998        -0.356004      0.799673      0.619113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.93693791 eV

  energy  without entropy=      -27.93693791  energy(sigma->0) =      -27.93693791
 
 d Force =-0.5979890E-01[-0.781E-01,-0.415E-01]  d Energy = 0.1375479E+00-0.197E+00
 d Force = 0.9239500E+01[ 0.101E+02, 0.840E+01]  d Ewald  =-0.3961789E+02 0.489E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time    2.83: real time    2.84


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.18: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.9805785E-01  (-0.8522447E+00)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5630646 magnetization       3.3540887

 Broyden mixing:
  rms(total) = 0.13982E+00    rms(broyden)= 0.13935E+00
  rms(prec ) = 0.19902E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -603.68502184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.26017687
  PAW double counting   =      1722.64643313    -1723.51702642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.56108796
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.03487117 eV

  energy without entropy =      -28.03487117  energy(sigma->0) =      -28.03487117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1351648E-02  (-0.1792268E-01)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5011126 magnetization       3.3524592

 Broyden mixing:
  rms(total) = 0.11315E+00    rms(broyden)= 0.11297E+00
  rms(prec ) = 0.17379E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -604.33829739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.34565280
  PAW double counting   =      1718.14084086    -1719.15332046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.85275368
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.03622282 eV

  energy without entropy =      -28.03622282  energy(sigma->0) =      -28.03622282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.7535631E-02  (-0.2274719E-02)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5545086 magnetization       3.3564172

 Broyden mixing:
  rms(total) = 0.66630E-01    rms(broyden)= 0.66570E-01
  rms(prec ) = 0.10456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8913
  0.4479  1.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -604.01867559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.36027446
  PAW double counting   =      1715.39517202    -1716.24593335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.34117976
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.02868719 eV

  energy without entropy =      -28.02868719  energy(sigma->0) =      -28.02868719


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.6730186E-02  (-0.7193340E-03)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5322950 magnetization       3.3550098

 Broyden mixing:
  rms(total) = 0.22096E-01    rms(broyden)= 0.22055E-01
  rms(prec ) = 0.27249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1533
  2.3615  0.7119  0.3864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -604.36596483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.39005397
  PAW double counting   =      1711.04401776    -1711.88971055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.02200840
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.02195700 eV

  energy without entropy =      -28.02195700  energy(sigma->0) =      -28.02195700


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    81
 total energy-change (2. order) :-0.3235185E-03  (-0.7545232E-04)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5361135 magnetization       3.3557726

 Broyden mixing:
  rms(total) = 0.58351E-02    rms(broyden)= 0.58096E-02
  rms(prec ) = 0.68711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1029
  2.4136  0.3844  0.9428  0.6706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -604.33436176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.40786750
  PAW double counting   =      1709.71846586    -1710.51959314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.11631403
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.02228052 eV

  energy without entropy =      -28.02228052  energy(sigma->0) =      -28.02228052


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.9575703E-04  (-0.6166323E-05)
 number of electron      28.0000030 magnetization       4.0000000
 augmentation part        9.5361135 magnetization       3.3557726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.72111105
  Ewald energy   TEWEN  =     -1597.54759547
  -Hartree energ DENC   =      -604.31790991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.40678305
  PAW double counting   =      1709.70881961    -1710.50912596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.13259811
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.02237628 eV

  energy without entropy =      -28.02237628  energy(sigma->0) =      -28.02237628


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4541       2 -46.7357       3 -72.7549       4 -72.7549
 
 
 
 E-fermi :   2.1939     XC(G=0): -11.2006     alpha+bet :-10.3301


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.1672      1.00000
      2     -15.6722      1.00000
      3      -5.9034      1.00000
      4      -2.6988      1.00000
      5      -2.2285      1.00000
      6      -1.0117      1.00000
      7      -0.8752      1.00000
      8      -0.7096      1.00000
      9      -0.5233      1.00000
     10      -0.4376      1.00000
     11      -0.0991      1.00000
     12       0.0926      1.00000
     13       0.1416      1.00000
     14       0.5241      1.00000
     15       0.5782      1.00000
     16       1.8608      1.00000
     17       3.8175      0.00000
     18       5.9153      0.00000
     19       7.1346      0.00000
     20      10.1889      0.00000
     21      10.9152      0.00000
     22      17.1557      0.00000
     23      17.8364      0.00000
     24      18.6690      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3699      1.00000
      2     -15.9663      1.00000
      3      -5.6204      1.00000
      4      -1.9887      1.00000
      5      -1.4313      1.00000
      6      -0.8398      1.00000
      7      -0.4366      1.00000
      8      -0.1176      1.00000
      9       0.4453      1.00000
     10       0.7845      1.00000
     11       1.5840      1.00000
     12       1.9538      1.00000
     13       5.0689      0.00000
     14       6.2850      0.00000
     15       6.9523      0.00000
     16       7.2085      0.00000
     17       7.4566      0.00000
     18       8.5678      0.00000
     19       8.9338      0.00000
     20      10.3307      0.00000
     21      11.3907      0.00000
     22      17.7839      0.00000
     23      18.0973      0.00000
     24      19.2721      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.193   0.021   0.084   0.050   0.077   0.153  -0.020  -0.019
  0.021  -9.217  -0.051  -0.024  -0.189  -0.020   0.176   0.009
  0.084  -0.051  -8.920  -0.414   0.352  -0.019   0.009   0.121
  0.050  -0.024  -0.414  -8.624   0.187  -0.014   0.008   0.066
  0.077  -0.189   0.352   0.187  -8.574  -0.017   0.043  -0.073
  0.153  -0.020  -0.019  -0.014  -0.017   0.554  -0.002   0.007
 -0.020   0.176   0.009   0.008   0.043  -0.002   0.557  -0.006
 -0.019   0.009   0.121   0.066  -0.073   0.007  -0.006   0.587
 -0.014   0.008   0.066   0.043  -0.077   0.004  -0.001  -0.045
 -0.017   0.043  -0.073  -0.077  -0.009   0.007  -0.017   0.034
  0.011  -0.020   0.045  -0.063   0.004  -0.002   0.003  -0.007
 -0.002   0.003  -0.005   0.007  -0.000   0.000  -0.001   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.941   0.273  -0.083   0.029  -0.242  -1.126  -0.067   0.009
  0.273  -3.259   0.243   0.016   0.364  -0.067  -1.048  -0.043
 -0.083   0.243  -4.323   1.030  -0.942   0.009  -0.043  -0.871
  0.029   0.016   1.030  -5.597  -1.137  -0.011   0.002  -0.184
 -0.242   0.364  -0.942  -1.137  -6.042   0.039  -0.051   0.152
 -1.126  -0.067   0.009  -0.011   0.039   1.192   0.023  -0.010
 -0.067  -1.048  -0.043   0.002  -0.051   0.023   1.165   0.025
  0.009  -0.043  -0.871  -0.184   0.152  -0.010   0.025   1.056
 -0.011   0.002  -0.184  -0.678   0.152   0.001   0.003   0.104
  0.039  -0.051   0.152   0.152  -0.642  -0.026   0.040  -0.099
  0.003  -0.006   0.034  -0.053  -0.002  -0.001   0.002  -0.006
 -0.001   0.001  -0.004   0.007   0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.957  -0.032   0.027   0.008   0.058  -0.344  -0.134   0.024  -0.001   0.036  -0.019   0.044   0.000   0.000   0.000   0.000
 -0.032   0.994  -0.049  -0.015  -0.100  -0.134  -0.188  -0.039   0.005  -0.065   0.032  -0.076   0.000   0.000   0.000   0.000
  0.027  -0.049   1.204  -0.198   0.213   0.024  -0.039  -0.003  -0.422   0.156  -0.352   0.044   0.000   0.000   0.000   0.000
  0.008  -0.015  -0.198   1.646   0.470   0.002  -0.002  -0.412   0.514   0.322   0.652  -0.179   0.000   0.000   0.000   0.000
  0.058  -0.100   0.213   0.470   1.863   0.041  -0.072   0.168   0.304   0.269   0.149  -0.132   0.000   0.000   0.000   0.000
 -0.344  -0.134   0.024   0.002   0.041   0.171   0.032  -0.001   0.003   0.003  -0.069   0.010   0.000   0.000   0.000   0.000
 -0.134  -0.188  -0.039  -0.002  -0.072   0.032   0.134   0.001  -0.006  -0.005   0.120  -0.017   0.000   0.000   0.000   0.000
  0.024  -0.039  -0.003  -0.412   0.168  -0.001   0.001   0.306  -0.175  -0.001   0.160  -0.118   0.000   0.000   0.000   0.000
 -0.001   0.005  -0.422   0.514   0.304   0.003  -0.006  -0.175   0.442  -0.009   0.034   0.067   0.000   0.000   0.000   0.000
  0.036  -0.065   0.156   0.322   0.269   0.003  -0.005  -0.001  -0.009   0.177   0.317  -0.127   0.000   0.000   0.000   0.000
 -0.019   0.032  -0.352   0.652   0.149  -0.069   0.120   0.160   0.034   0.317   2.001  -0.589   0.000   0.000   0.000   0.000
  0.044  -0.076   0.044  -0.179  -0.132   0.010  -0.017  -0.118   0.067  -0.127  -0.589   0.289   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013  -0.003   0.002  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.240  -0.134   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.134   0.084  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.025   0.014  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.014  -0.008   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.930   0.014  -0.036  -0.008  -0.067  -0.364  -0.100   0.004  -0.001   0.001   0.063   0.021   0.000   0.000   0.000   0.000
  0.014   0.914   0.059   0.012   0.118  -0.100  -0.248  -0.003   0.004  -0.003  -0.110  -0.037   0.000   0.000   0.000   0.000
 -0.036   0.059   0.603   0.276  -0.253   0.006  -0.008  -0.301  -0.079   0.065   0.034  -0.011   0.000   0.000   0.000   0.000
 -0.008   0.012   0.276   0.293  -0.269  -0.003   0.006  -0.086  -0.242   0.026  -0.054   0.029   0.000   0.000   0.000   0.000
 -0.067   0.118  -0.253  -0.269   0.183   0.004  -0.008   0.057   0.037  -0.249  -0.004   0.015   0.000   0.000   0.000   0.000
 -0.364  -0.100   0.006  -0.003   0.004   0.152   0.064  -0.009   0.002  -0.011  -0.018  -0.009   0.000   0.000   0.000   0.000
 -0.100  -0.248  -0.008   0.006  -0.008   0.064   0.077   0.013  -0.004   0.019   0.031   0.015   0.000   0.000   0.000   0.000
  0.004  -0.003  -0.301  -0.086   0.057  -0.009   0.013   0.063   0.113  -0.055   0.123  -0.004   0.000   0.000   0.000   0.000
 -0.001   0.004  -0.079  -0.242   0.037   0.002  -0.004   0.113  -0.073  -0.087  -0.161   0.031   0.000   0.000   0.000   0.000
  0.001  -0.003   0.065   0.026  -0.249  -0.011   0.019  -0.055  -0.087  -0.026   0.026   0.028   0.000   0.000   0.000   0.000
  0.063  -0.110   0.034  -0.054  -0.004  -0.018   0.031   0.123  -0.161   0.026   0.011   0.177   0.000   0.000   0.000   0.000
  0.021  -0.037  -0.011   0.029   0.015  -0.009   0.015  -0.004   0.031   0.028   0.177  -0.094   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.001   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.018  -0.010   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.700   0.288   6.145   7.133
  2        0.745   0.754   6.601   8.099
  3        1.519   3.615   0.000   5.134
  4        1.519   3.615   0.000   5.134
------------------------------------------------
tot        4.483   8.272  12.745  25.501
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.022   0.015   3.026   3.019
  2       -0.008   0.013   1.372   1.377
  3       -0.012  -0.175   0.000  -0.187
  4       -0.012  -0.175   0.000  -0.187
------------------------------------------------
tot       -0.053  -0.321   4.398   4.023
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   137.72111   137.72111   137.72111
  Ewald    -213.39460 -1159.24536  -224.90817    57.04932   -99.21239     9.89088
  Hartree   378.20868  -117.27409   343.32151    25.06855   -43.59583    29.97074
  E(xc)    -141.21256  -141.04350  -140.29536     0.10721    -0.18642    -0.78794
  Local    -562.99707   856.95212  -501.47923   -78.51014   136.53437   -52.84845
  n-local  -101.93149   -98.60585  -103.69830    -1.11561     1.93901     1.51776
  augment    93.96804    92.46676    88.68640    -0.75426     1.31258     4.53733
  Kinetic   407.76309   429.77890   400.13424    -1.55053     2.69651     6.55377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.87486     0.75009    -0.51773     0.29452    -0.51218    -1.16588
  in kB     -67.45478    26.98710   -18.62711    10.59626   -18.42757   -41.94667
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.53
      direct lattice vectors                 reciprocal lattice vectors
    -2.053519003  0.000000091 -1.180818918    -0.372528718  0.164052103 -0.199018816
     0.680693135  2.992074576  1.192240961    -0.013131181  0.328104226  0.022835982
     3.074676789  0.495207025 -5.347060493     0.079339560  0.036929350 -0.137976525

  length of vectors
     2.368812701  3.292004240  6.187885202     0.453099578  0.329159981  0.163389302


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.562E-14 0.238E-14 -.167E-13   -.568E-13 0.000E+00 0.284E-13   0.635E-21 -.159E-21 0.000E+00   -.211E-12 -.887E-13 0.337E-12
   -.104E-11 0.323E-12 0.161E-11   0.284E-13 0.000E+00 -.114E-12   0.000E+00 -.847E-21 0.000E+00   0.233E-12 0.157E-12 -.413E-12
   -.993E+02 -.776E+02 0.173E+03   0.987E+02 0.814E+02 -.172E+03   0.712E+00 -.460E+01 -.124E+01   -.296E-01 -.426E-01 0.515E-01
   0.993E+02 0.776E+02 -.173E+03   -.987E+02 -.814E+02 0.172E+03   -.712E+00 0.460E+01 0.124E+01   0.296E-01 0.426E-01 -.515E-01
 -----------------------------------------------------------------------------------------------
   -.193E-11 -.338E-11 0.966E-12   0.000E+00 -.142E-13 0.284E-13   0.222E-15 0.178E-14 -.222E-15   0.124E-12 0.214E-12 -.221E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      0.51058      0.24760     -3.26394        -0.000000     -0.000000     -0.000000
      2.12634      0.55855     -3.69784         0.074470     -0.826390     -0.129509
     -0.42449      2.92873     -1.63780        -0.074470      0.826390      0.129509
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.02237628 eV

  energy  without entropy=      -28.02237628  energy(sigma->0) =      -28.02237628
 
 d Force = 0.4666534E-01[ 0.401E-01, 0.532E-01]  d Energy = 0.8543837E-01-0.388E-01
 d Force = 0.1218853E+01[ 0.140E+01, 0.104E+01]  d Ewald  = 0.2906705E+01-0.169E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.085438  1 .order   -0.085004   -0.113071   -0.056936
  (g-gl).g = 0.309E+00      g.g   = 0.297E+00  gl.gl    = 0.177E+01
 g(Force)  = 0.111E+00   g(Stress)= 0.186E+00 ortho     = 0.528E-01
 gamma     =   0.17488
 trial     =   0.36924
 opt step  =   0.74375  (harmonic =   0.74375) maximal distance =0.04453698
 next E    =   -28.050816   (d E  =  -0.11388)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.01: real time    2.02


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.19: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.4337753E-01  (-0.8778842E+00)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5643537 magnetization       3.3784965

 Broyden mixing:
  rms(total) = 0.14000E+00    rms(broyden)= 0.13945E+00
  rms(prec ) = 0.19812E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.18575164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.13210231
  PAW double counting   =      1709.69329482    -1710.48062222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.77682023
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.06565805 eV

  energy without entropy =      -28.06565805  energy(sigma->0) =      -28.06565805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1566229E-02  (-0.1791253E-01)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5010273 magnetization       3.3771470

 Broyden mixing:
  rms(total) = 0.11403E+00    rms(broyden)= 0.11382E+00
  rms(prec ) = 0.17441E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.79984308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.21844557
  PAW double counting   =      1705.30729250    -1706.23074173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.11451644
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.06722428 eV

  energy without entropy =      -28.06722428  energy(sigma->0) =      -28.06722428


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.7566037E-02  (-0.2287116E-02)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5568030 magnetization       3.3818627

 Broyden mixing:
  rms(total) = 0.67625E-01    rms(broyden)= 0.67552E-01
  rms(prec ) = 0.10569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8845
  0.4403  1.3287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.46703435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.23264453
  PAW double counting   =      1702.59079317    -1703.35296677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.61523373
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.05965824 eV

  energy without entropy =      -28.05965824  energy(sigma->0) =      -28.05965824


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.6714955E-02  (-0.7422043E-03)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5325301 magnetization       3.3805410

 Broyden mixing:
  rms(total) = 0.23053E-01    rms(broyden)= 0.23002E-01
  rms(prec ) = 0.28919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1512
  2.3626  0.7127  0.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.77853398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.26261615
  PAW double counting   =      1698.28502818    -1699.05411011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.32008243
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.05294329 eV

  energy without entropy =      -28.05294329  energy(sigma->0) =      -28.05294329


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.3553285E-03  (-0.8715356E-04)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5375285 magnetization       3.3816426

 Broyden mixing:
  rms(total) = 0.62424E-02    rms(broyden)= 0.62087E-02
  rms(prec ) = 0.73630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0992
  2.4164  0.3781  0.9313  0.6709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.74967853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.28156689
  PAW double counting   =      1696.92829727    -1697.65219908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.41342406
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.05329862 eV

  energy without entropy =      -28.05329862  energy(sigma->0) =      -28.05329862


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1141704E-03  (-0.6585588E-05)
 number of electron      28.0000026 magnetization       3.9999999
 augmentation part        9.5375285 magnetization       3.3816426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79205789
  Ewald energy   TEWEN  =     -1600.88805847
  -Hartree energ DENC   =      -599.74236811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.28121195
  PAW double counting   =      1696.93102018    -1697.65527767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.42013803
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.05341279 eV

  energy without entropy =      -28.05341279  energy(sigma->0) =      -28.05341279


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.5244       2 -46.7790       3 -72.7810       4 -72.7810
 
 
 
 E-fermi :   2.2578     XC(G=0): -11.1716     alpha+bet :-10.2604


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.1079      1.00000
      2     -15.7244      1.00000
      3      -5.7889      1.00000
      4      -2.4387      1.00000
      5      -2.1864      1.00000
      6      -1.1114      1.00000
      7      -0.9403      1.00000
      8      -0.8063      1.00000
      9      -0.6077      1.00000
     10      -0.4422      1.00000
     11      -0.0962      1.00000
     12      -0.0434      1.00000
     13       0.0988      1.00000
     14       0.3565      1.00000
     15       0.5242      1.00000
     16       1.9699      1.00000
     17       3.6969      0.00000
     18       5.6958      0.00000
     19       6.8957      0.00000
     20      10.1630      0.00000
     21      10.7195      0.00000
     22      17.0383      0.00000
     23      17.5369      0.00000
     24      18.3209      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3308      1.00000
      2     -16.0363      1.00000
      3      -5.5127      1.00000
      4      -1.7023      1.00000
      5      -1.3681      1.00000
      6      -0.9226      1.00000
      7      -0.4778      1.00000
      8      -0.1827      1.00000
      9       0.3397      1.00000
     10       0.5815      1.00000
     11       1.6656      1.00000
     12       1.8709      1.00000
     13       4.9942      0.00000
     14       6.3048      0.00000
     15       6.8474      0.00000
     16       7.1074      0.00000
     17       7.3130      0.00000
     18       8.5318      0.00000
     19       8.7981      0.00000
     20      10.2876      0.00000
     21      11.1864      0.00000
     22      17.6073      0.00000
     23      17.8255      0.00000
     24      18.8912      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.245   0.021   0.091   0.040   0.081   0.168  -0.020  -0.020
  0.021  -9.269  -0.066  -0.008  -0.194  -0.020   0.191   0.011
  0.091  -0.066  -8.977  -0.410   0.342  -0.020   0.011   0.138
  0.040  -0.008  -0.410  -8.678   0.189  -0.012   0.005   0.065
  0.081  -0.194   0.342   0.189  -8.638  -0.017   0.044  -0.071
  0.168  -0.020  -0.020  -0.012  -0.017   0.550  -0.002   0.008
 -0.020   0.191   0.011   0.005   0.044  -0.002   0.552  -0.007
 -0.020   0.011   0.138   0.065  -0.071   0.008  -0.007   0.582
 -0.012   0.005   0.065   0.058  -0.078   0.003   0.000  -0.045
 -0.017   0.044  -0.071  -0.078   0.009   0.008  -0.017   0.033
  0.011  -0.020   0.045  -0.064   0.002  -0.002   0.003  -0.007
 -0.002   0.003  -0.005   0.007  -0.000   0.000  -0.001   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.983   0.278  -0.102   0.045  -0.257  -1.115  -0.068   0.012
  0.278  -3.307   0.277  -0.011   0.390  -0.068  -1.035  -0.048
 -0.102   0.277  -4.329   1.009  -0.919   0.012  -0.048  -0.865
  0.045  -0.011   1.009  -5.624  -1.166  -0.014   0.006  -0.181
 -0.257   0.390  -0.919  -1.166  -6.069   0.041  -0.056   0.149
 -1.115  -0.068   0.012  -0.014   0.041   1.189   0.024  -0.012
 -0.068  -1.035  -0.048   0.006  -0.056   0.024   1.161   0.028
  0.012  -0.048  -0.865  -0.181   0.149  -0.012   0.028   1.056
 -0.014   0.006  -0.181  -0.670   0.156   0.003   0.000   0.101
  0.041  -0.056   0.149   0.156  -0.632  -0.027   0.043  -0.096
  0.004  -0.007   0.034  -0.052  -0.002  -0.001   0.002  -0.006
 -0.001   0.001  -0.004   0.007   0.000   0.000  -0.000   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.955  -0.034   0.031   0.005   0.063  -0.351  -0.135   0.029  -0.007   0.038  -0.025   0.042   0.000   0.000   0.000   0.000
 -0.034   0.994  -0.056  -0.010  -0.108  -0.135  -0.194  -0.048   0.014  -0.068   0.043  -0.073   0.000   0.000   0.000   0.000
  0.031  -0.056   1.194  -0.193   0.207   0.029  -0.048  -0.018  -0.416   0.155  -0.366   0.050   0.000   0.000   0.000   0.000
  0.005  -0.010  -0.193   1.645   0.482  -0.003   0.007  -0.406   0.508   0.339   0.672  -0.189   0.000   0.000   0.000   0.000
  0.063  -0.108   0.207   0.482   1.863   0.043  -0.076   0.167   0.321   0.276   0.147  -0.133   0.000   0.000   0.000   0.000
 -0.351  -0.135   0.029  -0.003   0.043   0.175   0.038   0.002  -0.000   0.003  -0.061   0.008   0.000   0.000   0.000   0.000
 -0.135  -0.194  -0.048   0.007  -0.076   0.038   0.131  -0.004   0.000  -0.005   0.106  -0.013   0.000   0.000   0.000   0.000
  0.029  -0.048  -0.018  -0.406   0.167   0.002  -0.004   0.298  -0.160  -0.008   0.147  -0.109   0.000   0.000   0.000   0.000
 -0.007   0.014  -0.416   0.508   0.321  -0.000   0.000  -0.160   0.433   0.000   0.055   0.053   0.000   0.000   0.000   0.000
  0.038  -0.068   0.155   0.339   0.276   0.003  -0.005  -0.008   0.000   0.182   0.318  -0.127   0.000   0.000   0.000   0.000
 -0.025   0.043  -0.366   0.672   0.147  -0.061   0.106   0.147   0.055   0.318   1.996  -0.594   0.000   0.000   0.000   0.000
  0.042  -0.073   0.050  -0.189  -0.133   0.008  -0.013  -0.109   0.053  -0.127  -0.594   0.283   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013  -0.007   0.004  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.007   0.230  -0.128   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004  -0.128   0.080  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.024   0.014  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.014  -0.008   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.928   0.014  -0.041  -0.002  -0.071  -0.370  -0.102   0.003  -0.001   0.001   0.060   0.020   0.000   0.000   0.000   0.000
  0.014   0.911   0.070   0.002   0.125  -0.102  -0.251  -0.003   0.004  -0.003  -0.104  -0.034   0.000   0.000   0.000   0.000
 -0.041   0.070   0.610   0.269  -0.245   0.005  -0.008  -0.308  -0.082   0.066   0.035  -0.011   0.000   0.000   0.000   0.000
 -0.002   0.002   0.269   0.296  -0.275  -0.003   0.007  -0.089  -0.246   0.028  -0.054   0.029   0.000   0.000   0.000   0.000
 -0.071   0.125  -0.245  -0.275   0.187   0.004  -0.007   0.058   0.040  -0.255  -0.001   0.015   0.000   0.000   0.000   0.000
 -0.370  -0.102   0.005  -0.003   0.004   0.157   0.068  -0.010   0.003  -0.011  -0.014  -0.008   0.000   0.000   0.000   0.000
 -0.102  -0.251  -0.008   0.007  -0.007   0.068   0.078   0.015  -0.007   0.020   0.025   0.014   0.000   0.000   0.000   0.000
  0.003  -0.003  -0.308  -0.089   0.058  -0.010   0.015   0.067   0.116  -0.057   0.128  -0.006   0.000   0.000   0.000   0.000
 -0.001   0.004  -0.082  -0.246   0.040   0.003  -0.007   0.116  -0.073  -0.091  -0.168   0.033   0.000   0.000   0.000   0.000
  0.001  -0.003   0.066   0.028  -0.255  -0.011   0.020  -0.057  -0.091  -0.027   0.027   0.028   0.000   0.000   0.000   0.000
  0.060  -0.104   0.035  -0.054  -0.001  -0.014   0.025   0.128  -0.168   0.027  -0.008   0.176   0.000   0.000   0.000   0.000
  0.020  -0.034  -0.011   0.029   0.015  -0.008   0.014  -0.006   0.033   0.028   0.176  -0.096   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.699   0.276   6.139   7.114
  2        0.736   0.723   6.562   8.022
  3        1.516   3.605   0.000   5.121
  4        1.516   3.605   0.000   5.121
------------------------------------------------
tot        4.468   8.210  12.701  25.378
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.015   3.042   3.029
  2       -0.008   0.013   1.387   1.393
  3       -0.012  -0.184   0.000  -0.196
  4       -0.012  -0.184   0.000  -0.197
------------------------------------------------
tot       -0.060  -0.340   4.429   4.029
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.38: real time    0.38
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   136.79206   136.79206   136.79206
  Ewald    -219.77278 -1152.52882  -228.58672    53.38776   -92.84471     7.57170
  Hartree   374.36512  -115.10684   340.42638    23.17331   -40.29989    29.15597
  E(xc)    -141.04018  -140.88712  -140.05984     0.11263    -0.19585    -0.84219
  Local    -552.67443   849.19552  -494.03725   -73.02372   126.99313   -50.37374
  n-local  -102.34120   -98.55755  -104.31163    -1.03645     1.80256     1.69269
  augment    94.27578    92.50513    88.68745    -0.75261     1.30852     4.80080
  Kinetic   407.42573   429.34003   398.31630    -1.75215     3.04714     7.82572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.96994     0.75241    -2.77319     0.10875    -0.18912    -0.16902
  in kB    -106.13356    26.88818   -99.10258     3.88615    -6.75825    -6.04018
  external pressure =      -59.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.83
      direct lattice vectors                 reciprocal lattice vectors
    -2.042015516  0.000000092 -1.174204168    -0.374670212  0.164610315 -0.200065376
     0.672850222  2.980912548  1.192570264    -0.013290939  0.329220650  0.023113811
     3.123590095  0.507478890 -5.432123861     0.078070559  0.036695157 -0.135769650

  length of vectors
     2.355542994  3.280364442  6.286677942     0.455522204  0.330298553  0.160856908


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E-13 0.274E-14 -.295E-13   0.000E+00 -.142E-13 -.284E-13   0.265E-22 0.232E-21 0.529E-22   0.175E-12 -.174E-13 -.323E-12
   -.103E-11 0.272E-12 0.161E-11   -.284E-13 -.284E-13 0.568E-13   0.000E+00 -.212E-21 0.000E+00   -.125E-12 -.139E-12 0.252E-12
   -.991E+02 -.704E+02 0.172E+03   0.986E+02 0.738E+02 -.171E+03   0.346E+00 -.412E+01 -.602E+00   -.297E-01 -.503E-01 0.516E-01
   0.991E+02 0.704E+02 -.172E+03   -.986E+02 -.738E+02 0.171E+03   -.346E+00 0.412E+01 0.602E+00   0.297E-01 0.503E-01 -.516E-01
 -----------------------------------------------------------------------------------------------
   -.142E-11 0.301E-11 0.276E-11   0.000E+00 0.000E+00 0.284E-13   0.000E+00 0.000E+00 0.111E-15   -.705E-13 -.366E-12 0.645E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000     -0.000000      0.000000
      0.54079      0.25374     -3.30316         0.000000     -0.000000      0.000000
      2.16677      0.54402     -3.76815        -0.182231     -0.820158      0.316912
     -0.41234      2.94437     -1.64561         0.182231      0.820158     -0.316912
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.05341279 eV

  energy  without entropy=      -28.05341279  energy(sigma->0) =      -28.05341279
 
 d Force = 0.3400078E-01[ 0.273E-01, 0.407E-01]  d Energy = 0.3103651E-01 0.296E-02
 d Force = 0.1587081E+01[ 0.175E+01, 0.142E+01]  d Ewald  = 0.3340463E+01-0.175E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.01: real time    2.02


----------------------------------------- Iteration   20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9630308E-01  (-0.9931146E+00)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.4479377 magnetization       3.3779682

 Broyden mixing:
  rms(total) = 0.16958E+00    rms(broyden)= 0.16939E+00
  rms(prec ) = 0.24246E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -606.77628321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.75746057
  PAW double counting   =      1696.92013317    -1697.63105051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -78.45813004
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.14960169 eV

  energy without entropy =      -28.14960169  energy(sigma->0) =      -28.14960169


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2466365E-01  (-0.2540688E-01)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5377500 magnetization       3.3792148

 Broyden mixing:
  rms(total) = 0.72152E-01    rms(broyden)= 0.72080E-01
  rms(prec ) = 0.99229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9114
  0.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -602.49046349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.47623641
  PAW double counting   =      1699.00049282    -1699.38237610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.76709601
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.12493805 eV

  energy without entropy =      -28.12493805  energy(sigma->0) =      -28.12493805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.3927528E-02  (-0.2040386E-02)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5185152 magnetization       3.3783669

 Broyden mixing:
  rms(total) = 0.44001E-01    rms(broyden)= 0.43962E-01
  rms(prec ) = 0.60666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1032
  0.6433  1.5630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -602.06619360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.44666599
  PAW double counting   =      1704.37713716    -1705.01770526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.89918313
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.12101052 eV

  energy without entropy =      -28.12101052  energy(sigma->0) =      -28.12101052


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.10: real time    0.10
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.1344528E-02  (-0.3340020E-03)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5393287 magnetization       3.3800350

 Broyden mixing:
  rms(total) = 0.17727E-01    rms(broyden)= 0.17705E-01
  rms(prec ) = 0.28174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1248
  1.8240  0.9128  0.6376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -601.81832634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.42199386
  PAW double counting   =      1707.37664979    -1708.06236839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.07588324
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.11966599 eV

  energy without entropy =      -28.11966599  energy(sigma->0) =      -28.11966599


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.4858296E-04  (-0.1381647E-03)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5274605 magnetization       3.3789944

 Broyden mixing:
  rms(total) = 0.17869E-01    rms(broyden)= 0.17842E-01
  rms(prec ) = 0.29472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0985
  2.2333  1.1261  0.6388  0.3959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -602.01647219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.42738423
  PAW double counting   =      1709.36637700    -1710.13949285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.79568192
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.11961741 eV

  energy without entropy =      -28.11961741  energy(sigma->0) =      -28.11961741


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    69
 total energy-change (2. order) : 0.2224599E-03  (-0.4050267E-04)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5339922 magnetization       3.3792364

 Broyden mixing:
  rms(total) = 0.40159E-02    rms(broyden)= 0.39779E-02
  rms(prec ) = 0.49342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0729
  2.3647  1.1901  0.3755  0.8006  0.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -602.07029722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.43390474
  PAW double counting   =      1710.76834893    -1711.57259694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.71702279
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.11939495 eV

  energy without entropy =      -28.11939495  energy(sigma->0) =      -28.11939495


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    55
 total energy-change (2. order) :-0.4921410E-04  (-0.5785857E-05)
 number of electron      28.0000017 magnetization       4.0000000
 augmentation part        9.5339922 magnetization       3.3792364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.51330781
  Ewald energy   TEWEN  =     -1601.12317895
  -Hartree energ DENC   =      -602.07010443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.43068270
  PAW double counting   =      1710.94551253    -1711.75338176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.71042153
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.11944416 eV

  energy without entropy =      -28.11944416  energy(sigma->0) =      -28.11944416


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4229       2 -46.7165       3 -72.7538       4 -72.7538
 
 
 
 E-fermi :   2.3904     XC(G=0): -11.2342     alpha+bet :-10.3895


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.1626      1.00000
      2     -15.7557      1.00000
      3      -5.8369      1.00000
      4      -2.3323      1.00000
      5      -2.1961      1.00000
      6      -1.1432      1.00000
      7      -0.9239      1.00000
      8      -0.8203      1.00000
      9      -0.5593      1.00000
     10      -0.3044      1.00000
     11      -0.1266      1.00000
     12      -0.0385      1.00000
     13       0.2525      1.00000
     14       0.3793      1.00000
     15       0.6794      1.00000
     16       2.1623      1.00000
     17       3.8504      0.00000
     18       5.8014      0.00000
     19       7.0736      0.00000
     20      10.3089      0.00000
     21      10.8495      0.00000
     22      16.9838      0.00000
     23      17.5582      0.00000
     24      18.3551      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3700      1.00000
      2     -16.0500      1.00000
      3      -5.5638      1.00000
      4      -1.6033      1.00000
      5      -1.3931      1.00000
      6      -0.9217      1.00000
      7      -0.4834      1.00000
      8      -0.1829      1.00000
      9       0.2943      1.00000
     10       0.5161      1.00000
     11       1.8671      1.00000
     12       1.9065      1.00000
     13       5.0536      0.00000
     14       6.4481      0.00000
     15       6.9706      0.00000
     16       7.2762      0.00000
     17       7.4272      0.00000
     18       8.7233      0.00000
     19       8.9651      0.00000
     20      10.4223      0.00000
     21      11.3117      0.00000
     22      17.5208      0.00000
     23      17.8826      0.00000
     24      18.8933      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.186   0.018   0.096   0.032   0.082   0.151  -0.019  -0.021
  0.018  -9.207  -0.075   0.005  -0.195  -0.019   0.173   0.013
  0.096  -0.075  -8.917  -0.408   0.339  -0.021   0.013   0.120
  0.032   0.005  -0.408  -8.628   0.177  -0.011   0.003   0.065
  0.082  -0.195   0.339   0.177  -8.593  -0.018   0.044  -0.069
  0.151  -0.019  -0.021  -0.011  -0.018   0.554  -0.003   0.009
 -0.019   0.173   0.013   0.003   0.044  -0.003   0.557  -0.008
 -0.021   0.013   0.120   0.065  -0.069   0.009  -0.008   0.587
 -0.011   0.003   0.065   0.040  -0.077   0.002   0.002  -0.044
 -0.018   0.044  -0.069  -0.077  -0.006   0.008  -0.017   0.033
  0.011  -0.020   0.044  -0.065   0.000  -0.002   0.003  -0.007
 -0.002   0.003  -0.005   0.007  -0.000   0.000  -0.001   0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.919   0.287  -0.118   0.058  -0.270  -1.133  -0.070   0.015
  0.287  -3.254   0.305  -0.035   0.411  -0.070  -1.052  -0.053
 -0.118   0.305  -4.244   1.017  -0.899   0.015  -0.053  -0.887
  0.058  -0.035   1.017  -5.583  -1.197  -0.016   0.010  -0.182
 -0.270   0.411  -0.899  -1.197  -5.993   0.043  -0.059   0.148
 -1.133  -0.070   0.015  -0.016   0.043   1.194   0.025  -0.014
 -0.070  -1.052  -0.053   0.010  -0.059   0.025   1.165   0.031
  0.015  -0.053  -0.887  -0.182   0.148  -0.014   0.031   1.063
 -0.016   0.010  -0.182  -0.686   0.160   0.004  -0.002   0.102
  0.043  -0.059   0.148   0.160  -0.653  -0.028   0.045  -0.094
  0.004  -0.008   0.033  -0.053  -0.004  -0.001   0.002  -0.006
 -0.001   0.001  -0.004   0.007   0.000   0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.952  -0.038   0.035   0.003   0.066  -0.363  -0.144   0.033  -0.012   0.041  -0.031   0.040   0.000   0.000   0.000   0.000
 -0.038   0.996  -0.063  -0.007  -0.114  -0.144  -0.195  -0.056   0.022  -0.072   0.054  -0.070   0.000   0.000   0.000   0.000
  0.035  -0.063   1.188  -0.199   0.200   0.032  -0.056  -0.022  -0.430   0.161  -0.375   0.053   0.000   0.000   0.000   0.000
  0.003  -0.007  -0.199   1.666   0.502  -0.008   0.015  -0.419   0.541   0.374   0.696  -0.199   0.000   0.000   0.000   0.000
  0.066  -0.114   0.200   0.502   1.871   0.046  -0.080   0.174   0.354   0.310   0.161  -0.140   0.000   0.000   0.000   0.000
 -0.363  -0.144   0.032  -0.008   0.046   0.188   0.045   0.005  -0.004   0.005  -0.053   0.005   0.000   0.000   0.000   0.000
 -0.144  -0.195  -0.056   0.015  -0.080   0.045   0.135  -0.009   0.007  -0.008   0.092  -0.008   0.000   0.000   0.000   0.000
  0.033  -0.056  -0.022  -0.419   0.174   0.005  -0.009   0.309  -0.161  -0.013   0.142  -0.108   0.000   0.000   0.000   0.000
 -0.012   0.022  -0.430   0.541   0.354  -0.004   0.007  -0.161   0.463   0.016   0.080   0.044   0.000   0.000   0.000   0.000
  0.041  -0.072   0.161   0.374   0.310   0.005  -0.008  -0.013   0.016   0.204   0.339  -0.136   0.000   0.000   0.000   0.000
 -0.031   0.054  -0.375   0.696   0.161  -0.053   0.092   0.142   0.080   0.339   2.037  -0.616   0.000   0.000   0.000   0.000
  0.040  -0.070   0.053  -0.199  -0.140   0.005  -0.008  -0.108   0.044  -0.136  -0.616   0.292   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013  -0.011   0.006  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.011   0.232  -0.130   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.006  -0.130   0.081  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.025   0.014  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.014  -0.008   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.923   0.013  -0.046   0.003  -0.074  -0.382  -0.111   0.002  -0.002   0.000   0.057   0.018   0.000   0.000   0.000   0.000
  0.013   0.908   0.078  -0.006   0.130  -0.111  -0.254  -0.003   0.004  -0.001  -0.099  -0.031   0.000   0.000   0.000   0.000
 -0.046   0.078   0.610   0.268  -0.238   0.004  -0.006  -0.317  -0.088   0.071   0.033  -0.012   0.000   0.000   0.000   0.000
  0.003  -0.006   0.268   0.291  -0.278  -0.004   0.006  -0.095  -0.251   0.029  -0.052   0.031   0.000   0.000   0.000   0.000
 -0.074   0.130  -0.238  -0.278   0.191   0.002  -0.004   0.062   0.041  -0.261  -0.003   0.015   0.000   0.000   0.000   0.000
 -0.382  -0.111   0.004  -0.004   0.002   0.170   0.076  -0.010   0.004  -0.011  -0.010  -0.008   0.000   0.000   0.000   0.000
 -0.111  -0.254  -0.006   0.006  -0.004   0.076   0.081   0.017  -0.008   0.020   0.017   0.014   0.000   0.000   0.000   0.000
  0.002  -0.003  -0.317  -0.095   0.062  -0.010   0.017   0.074   0.123  -0.062   0.131  -0.007   0.000   0.000   0.000   0.000
 -0.002   0.004  -0.088  -0.251   0.041   0.004  -0.008   0.123  -0.076  -0.100  -0.171   0.036   0.000   0.000   0.000   0.000
  0.000  -0.001   0.071   0.029  -0.261  -0.011   0.020  -0.062  -0.100  -0.032   0.028   0.030   0.000   0.000   0.000   0.000
  0.057  -0.099   0.033  -0.052  -0.003  -0.010   0.017   0.131  -0.171   0.028  -0.012   0.179   0.000   0.000   0.000   0.000
  0.018  -0.031  -0.012   0.031   0.015  -0.008   0.014  -0.007   0.036   0.030   0.179  -0.099   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.715   0.279   6.154   7.148
  2        0.765   0.755   6.594   8.114
  3        1.516   3.612   0.000   5.128
  4        1.516   3.612   0.000   5.128
------------------------------------------------
tot        4.511   8.258  12.749  25.518
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029   0.015   3.043   3.029
  2       -0.008   0.013   1.362   1.368
  3       -0.012  -0.176   0.000  -0.187
  4       -0.012  -0.176   0.000  -0.187
------------------------------------------------
tot       -0.060  -0.323   4.406   4.022
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.38: real time    0.38
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   138.51331   138.51331   138.51331
  Ewald    -207.71387 -1173.16567  -220.24387    52.99390   -92.15978    10.76407
  Hartree   381.22898  -123.53646   344.33581    22.66441   -39.41489    31.69405
  E(xc)    -141.30111  -141.05687  -140.27902     0.10689    -0.18590    -0.87806
  Local    -572.98589   875.50653  -507.20604   -72.03977   125.28198   -56.50984
  n-local  -101.82353   -98.08605  -104.04177    -0.95735     1.66530     1.90560
  augment    94.30941    92.48806    88.53289    -0.75848     1.31856     4.96250
  Kinetic   408.33640   429.99545   398.56958    -1.81508     3.15656     8.39045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.43635     0.65829    -1.81908     0.19447    -0.33820     0.32880
  in kB     -51.97499    23.82075   -65.82443     7.03713   -12.23802    11.89769
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.28
      direct lattice vectors                 reciprocal lattice vectors
    -2.012594641  0.000000092 -1.157286514    -0.380228089  0.164569575 -0.202849482
     0.661009229  2.980614237  1.179121289    -0.013646843  0.329139170  0.023732752
     3.129094280  0.522115553 -5.441695956     0.077906145  0.036319716 -0.135483725

  length of vectors
     2.321604890  3.272815522  6.298880103     0.461307335  0.330275753  0.160450394


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.217E-13 0.102E-14 -.261E-13   0.284E-13 -.213E-13 0.114E-12   -.424E-21 0.212E-21 -.847E-21   -.240E-12 -.450E-13 0.401E-12
   -.103E-11 0.220E-12 0.162E-11   0.853E-13 0.142E-13 0.000E+00   0.169E-20 0.424E-21 0.000E+00   0.125E-12 0.101E-12 -.228E-12
   -.103E+03 -.666E+02 0.179E+03   0.103E+03 0.696E+02 -.179E+03   0.230E+00 -.359E+01 -.400E+00   -.131E-01 -.422E-01 0.227E-01
   0.103E+03 0.666E+02 -.179E+03   -.103E+03 -.696E+02 0.179E+03   -.230E+00 0.359E+01 0.400E+00   0.131E-01 0.422E-01 -.227E-01
 -----------------------------------------------------------------------------------------------
   -.568E-11 -.534E-11 0.713E-11   0.284E-13 0.000E+00 0.568E-13   0.555E-16 -.444E-15 0.000E+00   0.712E-13 0.218E-12 -.135E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000         0.000000      0.000000     -0.000000
      0.55825      0.26106     -3.29949        -0.000000      0.000000     -0.000000
      2.17252      0.52766     -3.77816        -0.095364     -0.629317      0.165844
     -0.39502      2.97507     -1.64170         0.095364      0.629317     -0.165844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.11944416 eV

  energy  without entropy=      -28.11944416  energy(sigma->0) =      -28.11944416
 
 d Force = 0.3662629E-01[ 0.322E-01, 0.411E-01]  d Energy = 0.6603137E-01-0.294E-01
 d Force =-0.2422886E+01[-0.228E+01,-0.256E+01]  d Ewald  = 0.2351205E+00-0.266E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.066031  1 .order   -0.065689   -0.082362   -0.049015
  (g-gl).g = 0.263E+00      g.g   = 0.286E+00  gl.gl    = 0.297E+00
 g(Force)  = 0.778E-01   g(Stress)= 0.208E+00 ortho     = 0.126E-02
 gamma     =   0.88490
 trial     =   0.28726
 opt step  =   0.70951  (harmonic =   0.70951) maximal distance =0.06566950
 next E    =   -28.155125   (d E  =  -0.10171)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.02
     LOOP+:  cpu time    2.15: real time    2.16


----------------------------------------- Iteration   21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9919370E-01  (-0.2158546E+01)
 number of electron      28.0000005 magnetization       3.9999999
 augmentation part        9.4069356 magnetization       3.3765763

 Broyden mixing:
  rms(total) = 0.25125E+00    rms(broyden)= 0.25096E+00
  rms(prec ) = 0.35765E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -612.33909603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.13847180
  PAW double counting   =      1711.04912712    -1711.84131405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -75.31898206
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21858865 eV

  energy without entropy =      -28.21858865  energy(sigma->0) =      -28.21858865


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.21

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.5433317E-01  (-0.5497383E-01)
 number of electron      28.0000004 magnetization       3.9999999
 augmentation part        9.5314996 magnetization       3.3785357

 Broyden mixing:
  rms(total) = 0.10777E+00    rms(broyden)= 0.10767E+00
  rms(prec ) = 0.14714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9124
  0.9124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -606.11978002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.72767388
  PAW double counting   =      1714.86896329    -1715.19204917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.54226803
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.16425548 eV

  energy without entropy =      -28.16425548  energy(sigma->0) =      -28.16425548


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    99
 total energy-change (2. order) : 0.9419141E-02  (-0.4282506E-02)
 number of electron      28.0000005 magnetization       3.9999999
 augmentation part        9.5126086 magnetization       3.3789056

 Broyden mixing:
  rms(total) = 0.62259E-01    rms(broyden)= 0.62209E-01
  rms(prec ) = 0.84723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1152
  0.6486  1.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -605.43647210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.68569236
  PAW double counting   =      1723.03455420    -1723.70981191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.82200347
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.15483634 eV

  energy without entropy =      -28.15483634  energy(sigma->0) =      -28.15483634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.3101391E-02  (-0.6863307E-03)
 number of electron      28.0000005 magnetization       3.9999999
 augmentation part        9.5323039 magnetization       3.3807608

 Broyden mixing:
  rms(total) = 0.22350E-01    rms(broyden)= 0.22330E-01
  rms(prec ) = 0.31169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2497
  2.0467  1.0587  0.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -605.15516001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64741233
  PAW double counting   =      1728.01567601    -1728.79002809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.96283977
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.15173495 eV

  energy without entropy =      -28.15173495  energy(sigma->0) =      -28.15173495


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    94
 total energy-change (2. order) : 0.1848421E-03  (-0.2191690E-03)
 number of electron      28.0000005 magnetization       3.9999999
 augmentation part        9.5241341 magnetization       3.3802612

 Broyden mixing:
  rms(total) = 0.15407E-01    rms(broyden)= 0.15380E-01
  rms(prec ) = 0.25669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1708
  2.3087  1.1456  0.6144  0.6144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -605.49427179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.66604262
  PAW double counting   =      1732.09567088    -1733.00755156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.50464483
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.15155011 eV

  energy without entropy =      -28.15155011  energy(sigma->0) =      -28.15155011


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    67
 total energy-change (2. order) : 0.1151083E-03  (-0.3995747E-04)
 number of electron      28.0000005 magnetization       3.9999999
 augmentation part        9.5241341 magnetization       3.3802612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       141.14112494
  Ewald energy   TEWEN  =     -1601.69605983
  -Hartree energ DENC   =      -605.48666220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.66625286
  PAW double counting   =      1732.78198745    -1733.70086355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -81.50535413
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.15143500 eV

  energy without entropy =      -28.15143500  energy(sigma->0) =      -28.15143500


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.2758       2 -46.6127       3 -72.7011       4 -72.7011
 
 
 
 E-fermi :   2.7552     XC(G=0): -11.3295     alpha+bet :-10.5866


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.2370      1.00000
      2     -15.7964      1.00000
      3      -5.8983      1.00000
      4      -2.2181      1.00000
      5      -2.1410      1.00000
      6      -1.2110      1.00000
      7      -0.9058      1.00000
      8      -0.8372      1.00000
      9      -0.5042      1.00000
     10      -0.1559      1.00000
     11      -0.0839      1.00000
     12      -0.0336      1.00000
     13       0.4241      1.00000
     14       0.4865      1.00000
     15       0.9149      1.00000
     16       2.4796      1.00000
     17       4.0768      0.00000
     18       5.9512      0.00000
     19       7.3455      0.00000
     20      10.5216      0.00000
     21      11.0539      0.00000
     22      16.8663      0.00000
     23      17.5599      0.00000
     24      18.4123      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.4262      1.00000
      2     -16.0698      1.00000
      3      -5.6302      1.00000
      4      -1.4413      1.00000
      5      -1.4189      1.00000
      6      -0.9216      1.00000
      7      -0.4825      1.00000
      8      -0.1770      1.00000
      9       0.2097      1.00000
     10       0.4184      1.00000
     11       1.9576      1.00000
     12       2.1938      1.00000
     13       5.1578      0.00000
     14       6.6830      0.00000
     15       7.1580      0.00000
     16       7.5420      0.00000
     17       7.5836      0.00000
     18       9.0138      0.00000
     19       9.2174      0.00000
     20      10.6135      0.00000
     21      11.5078      0.00000
     22      17.3723      0.00000
     23      17.9349      0.00000
     24      18.9067      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.101   0.014   0.102   0.017   0.083   0.126  -0.018  -0.022
  0.014  -9.117  -0.093   0.028  -0.194  -0.018   0.148   0.017
  0.102  -0.093  -8.829  -0.405   0.338  -0.022   0.017   0.095
  0.017   0.028  -0.405  -8.560   0.156  -0.008  -0.001   0.065
  0.083  -0.194   0.338   0.156  -8.529  -0.018   0.044  -0.067
  0.126  -0.018  -0.022  -0.008  -0.018   0.561  -0.003   0.009
 -0.018   0.148   0.017  -0.001   0.044  -0.003   0.564  -0.010
 -0.022   0.017   0.095   0.065  -0.067   0.009  -0.010   0.594
 -0.008  -0.001   0.065   0.016  -0.075   0.000   0.004  -0.044
 -0.018   0.044  -0.067  -0.075  -0.026   0.008  -0.017   0.033
  0.011  -0.019   0.042  -0.066  -0.003  -0.002   0.003  -0.007
 -0.002   0.003  -0.005   0.007   0.000   0.000  -0.001   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.822   0.297  -0.140   0.078  -0.279  -1.161  -0.072   0.018
  0.297  -3.168   0.339  -0.072   0.430  -0.072  -1.077  -0.058
 -0.140   0.339  -4.121   1.027  -0.875   0.018  -0.058  -0.920
  0.078  -0.072   1.027  -5.525  -1.247  -0.020   0.016  -0.184
 -0.279   0.430  -0.875  -1.247  -5.893   0.044  -0.062   0.145
 -1.161  -0.072   0.018  -0.020   0.044   1.202   0.026  -0.016
 -0.072  -1.077  -0.058   0.016  -0.062   0.026   1.172   0.035
  0.018  -0.058  -0.920  -0.184   0.145  -0.016   0.035   1.074
 -0.020   0.016  -0.184  -0.710   0.167   0.006  -0.006   0.103
  0.044  -0.062   0.145   0.167  -0.681  -0.030   0.047  -0.091
  0.005  -0.009   0.033  -0.054  -0.005  -0.001   0.002  -0.006
 -0.001   0.001  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.946  -0.045   0.039  -0.001   0.070  -0.383  -0.160   0.038  -0.020   0.044  -0.041   0.037   0.000   0.000   0.000   0.000
 -0.045   0.998  -0.070  -0.000  -0.120  -0.160  -0.197  -0.067   0.034  -0.076   0.071  -0.065   0.000   0.000   0.000   0.000
  0.039  -0.070   1.181  -0.208   0.192   0.037  -0.067  -0.031  -0.451   0.169  -0.388   0.057   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.208   1.699   0.535  -0.015   0.026  -0.438   0.591   0.432   0.734  -0.214   0.000   0.000   0.000   0.000
  0.070  -0.120   0.192   0.535   1.885   0.049  -0.085   0.183   0.410   0.363   0.183  -0.151   0.000   0.000   0.000   0.000
 -0.383  -0.160   0.037  -0.015   0.049   0.211   0.059   0.010  -0.009   0.006  -0.040   0.000   0.000   0.000   0.000   0.000
 -0.160  -0.197  -0.067   0.026  -0.085   0.059   0.143  -0.017   0.016  -0.012   0.070  -0.001   0.000   0.000   0.000   0.000
  0.038  -0.067  -0.031  -0.438   0.183   0.010  -0.017   0.327  -0.161  -0.024   0.135  -0.107   0.000   0.000   0.000   0.000
 -0.020   0.034  -0.451   0.591   0.410  -0.009   0.016  -0.161   0.511   0.045   0.119   0.029   0.000   0.000   0.000   0.000
  0.044  -0.076   0.169   0.432   0.363   0.006  -0.012  -0.024   0.045   0.244   0.373  -0.152   0.000   0.000   0.000   0.000
 -0.041   0.071  -0.388   0.734   0.183  -0.040   0.070   0.135   0.119   0.373   2.100  -0.649   0.000   0.000   0.000   0.000
  0.037  -0.065   0.057  -0.214  -0.151   0.000  -0.001  -0.107   0.029  -0.152  -0.649   0.305   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.015  -0.016   0.009  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.016   0.233  -0.131   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.009  -0.131   0.081  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.025   0.014  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.014  -0.008   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.914   0.010  -0.052   0.010  -0.077  -0.403  -0.124   0.001  -0.002  -0.001   0.051   0.015   0.000   0.000   0.000   0.000
  0.010   0.903   0.089  -0.018   0.135  -0.124  -0.258  -0.002   0.003   0.001  -0.089  -0.026   0.000   0.000   0.000   0.000
 -0.052   0.089   0.609   0.264  -0.229   0.002  -0.005  -0.333  -0.097   0.079   0.031  -0.014   0.000   0.000   0.000   0.000
  0.010  -0.018   0.264   0.284  -0.282  -0.004   0.007  -0.105  -0.261   0.030  -0.050   0.034   0.000   0.000   0.000   0.000
 -0.077   0.135  -0.229  -0.282   0.195   0.000   0.000   0.070   0.044  -0.272  -0.004   0.016   0.000   0.000   0.000   0.000
 -0.403  -0.124   0.002  -0.004   0.000   0.193   0.090  -0.010   0.006  -0.012  -0.003  -0.007   0.000   0.000   0.000   0.000
 -0.124  -0.258  -0.005   0.007   0.000   0.090   0.088   0.018  -0.009   0.020   0.005   0.012   0.000   0.000   0.000   0.000
  0.001  -0.002  -0.333  -0.105   0.070  -0.010   0.018   0.087   0.135  -0.071   0.135  -0.008   0.000   0.000   0.000   0.000
 -0.002   0.003  -0.097  -0.261   0.044   0.006  -0.009   0.135  -0.081  -0.115  -0.177   0.039   0.000   0.000   0.000   0.000
 -0.001   0.001   0.079   0.030  -0.272  -0.012   0.020  -0.071  -0.115  -0.039   0.028   0.032   0.000   0.000   0.000   0.000
  0.051  -0.089   0.031  -0.050  -0.004  -0.003   0.005   0.135  -0.177   0.028  -0.017   0.184   0.000   0.000   0.000   0.000
  0.015  -0.026  -0.014   0.034   0.016  -0.007   0.012  -0.008   0.039   0.032   0.184  -0.105   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.283   6.181   7.202
  2        0.809   0.802   6.647   8.257
  3        1.515   3.622   0.000   5.137
  4        1.515   3.622   0.000   5.137
------------------------------------------------
tot        4.578   8.329  12.828  25.734
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.032   0.015   3.045   3.028
  2       -0.007   0.012   1.333   1.337
  3       -0.011  -0.165   0.000  -0.176
  4       -0.011  -0.165   0.000  -0.176
------------------------------------------------
tot       -0.061  -0.303   4.377   4.013
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   141.14112   141.14112   141.14112
  Ewald    -190.04151 -1202.72621  -208.92895    51.91393   -90.28167    16.22559
  Hartree   391.25267  -135.24547   349.56540    21.72327   -37.77819    35.81254
  E(xc)    -141.70521  -141.31939  -140.61849     0.09652    -0.16785    -0.93357
  Local    -602.64470   912.70860  -525.05074   -69.95275   121.65255   -66.65906
  n-local  -100.87455   -97.33244  -103.50949    -0.84159     1.46407     2.26358
  augment    94.34580    92.50487    88.30733    -0.74448     1.29393     5.18747
  Kinetic   409.73156   430.93516   398.95167    -1.85266     3.22197     9.26076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.20512     0.66626    -0.14207     0.34224    -0.59518     1.15734
  in kB      44.43547    24.56624    -5.23834    12.61922   -21.94564    42.67357
  external pressure =       21.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       43.45
      direct lattice vectors                 reciprocal lattice vectors
    -1.969349155  0.000000092 -1.132419403    -0.388688181  0.164512722 -0.207111643
     0.643604258  2.980175752  1.159352758    -0.014167635  0.329025462  0.024638442
     3.137184834  0.543629854 -5.455765895     0.077666960  0.035771179 -0.135067766

  length of vectors
     2.271719568  3.261866455  6.316869763     0.470146967  0.330250707  0.159859424


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E-13 0.612E-14 -.483E-13   -.568E-13 -.142E-13 0.568E-13   0.000E+00 -.847E-21 0.000E+00   0.302E-12 0.523E-13 -.522E-12
   -.106E-11 0.127E-12 0.166E-11   0.000E+00 0.000E+00 0.568E-13   0.678E-20 0.000E+00 0.000E+00   -.204E-12 -.136E-12 0.384E-12
   -.109E+03 -.606E+02 0.190E+03   0.109E+03 0.630E+02 -.190E+03   0.671E-01 -.273E+01 -.117E+00   0.197E-01 -.476E-01 -.343E-01
   0.109E+03 0.606E+02 -.190E+03   -.109E+03 -.630E+02 0.190E+03   -.671E-01 0.273E+01 0.117E+00   -.197E-01 0.476E-01 0.343E-01
 -----------------------------------------------------------------------------------------------
   0.178E-11 0.305E-11 -.767E-12   -.284E-13 -.142E-13 0.568E-13   0.416E-16 -.444E-15 0.000E+00   -.165E-12 -.233E-12 0.268E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000      0.000000      0.000000
      0.58392      0.27181     -3.29409        -0.000000      0.000000      0.000000
      2.18092      0.50362     -3.79277         0.057234     -0.333347     -0.099534
     -0.36948      3.02019     -1.63607        -0.057234      0.333347      0.099534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.15143500 eV

  energy  without entropy=      -28.15143500  energy(sigma->0) =      -28.15143500
 
 d Force = 0.3724535E-01[ 0.272E-01, 0.473E-01]  d Energy = 0.3199084E-01 0.525E-02
 d Force =-0.3049884E+01[-0.273E+01,-0.337E+01]  d Ewald  = 0.5728809E+00-0.362E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.02
     LOOP+:  cpu time    2.76: real time    2.76


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2259019E-01  (-0.3689034E+00)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5463220 magnetization       3.3809850

 Broyden mixing:
  rms(total) = 0.59617E-01    rms(broyden)= 0.59464E-01
  rms(prec ) = 0.85734E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -605.95344382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.56933321
  PAW double counting   =      1732.98288882    -1733.90774799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.90198374
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17414029 eV

  energy without entropy =      -28.17414029  energy(sigma->0) =      -28.17414029


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1974158E-02  (-0.7250128E-02)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5302861 magnetization       3.3810431

 Broyden mixing:
  rms(total) = 0.33542E-01    rms(broyden)= 0.33490E-01
  rms(prec ) = 0.46421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8702
  0.8702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -607.16161024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.63623277
  PAW double counting   =      1733.81886884    -1734.82902886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.67739020
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17611445 eV

  energy without entropy =      -28.17611445  energy(sigma->0) =      -28.17611445


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.5242172E-03  (-0.3574985E-03)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5229949 magnetization       3.3804268

 Broyden mixing:
  rms(total) = 0.20644E-01    rms(broyden)= 0.20627E-01
  rms(prec ) = 0.32559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0728
  0.6447  1.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -607.48508885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64516494
  PAW double counting   =      1733.56284934    -1734.54099115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.39433775
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17559023 eV

  energy without entropy =      -28.17559023  energy(sigma->0) =      -28.17559023


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.22: real time    0.22

 eigenvalue-minimisations  :    89
 total energy-change (2. order) : 0.2360254E-03  (-0.1245899E-03)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5322140 magnetization       3.3817050

 Broyden mixing:
  rms(total) = 0.14186E-01    rms(broyden)= 0.14157E-01
  rms(prec ) = 0.22785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0634
  1.9883  0.7561  0.4459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -607.52588703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.65425963
  PAW double counting   =      1733.10421139    -1734.02965681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.41509462
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17535421 eV

  energy without entropy =      -28.17535421  energy(sigma->0) =      -28.17535421


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    63
 total energy-change (2. order) : 0.1723857E-03  (-0.2996575E-04)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5245582 magnetization       3.3811966

 Broyden mixing:
  rms(total) = 0.42150E-02    rms(broyden)= 0.42017E-02
  rms(prec ) = 0.54781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0755
  2.1788  1.0698  0.3911  0.6625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -607.58377990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.65403394
  PAW double counting   =      1732.96457292    -1733.89565607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.35116595
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17518182 eV

  energy without entropy =      -28.17518182  energy(sigma->0) =      -28.17518182


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4610156E-04  (-0.9182412E-05)
 number of electron      28.0000003 magnetization       3.9999998
 augmentation part        9.5245582 magnetization       3.3811966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.76417773
  Ewald energy   TEWEN  =     -1598.37550398
  -Hartree energ DENC   =      -607.52527149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.64911685
  PAW double counting   =      1732.73731732    -1733.65216389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -82.42103995
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.17522793 eV

  energy without entropy =      -28.17522793  energy(sigma->0) =      -28.17522793


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.3057       2 -46.6431       3 -72.7459       4 -72.7459
 
 
 
 E-fermi :   2.6950     XC(G=0): -11.3122     alpha+bet :-10.5583


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.2684      1.00000
      2     -15.8237      1.00000
      3      -5.9442      1.00000
      4      -2.2555      1.00000
      5      -2.2117      1.00000
      6      -1.2191      1.00000
      7      -0.9250      1.00000
      8      -0.8598      1.00000
      9      -0.5032      1.00000
     10      -0.1928      1.00000
     11      -0.1313      1.00000
     12      -0.0635      1.00000
     13       0.4135      1.00000
     14       0.4541      1.00000
     15       0.8807      1.00000
     16       2.4032      1.00000
     17       4.0320      0.00000
     18       5.9692      0.00000
     19       7.2969      0.00000
     20      10.5578      0.00000
     21      11.0210      0.00000
     22      16.7234      0.00000
     23      17.5253      0.00000
     24      18.3638      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.4602      1.00000
      2     -16.1005      1.00000
      3      -5.6716      1.00000
      4      -1.4823      1.00000
      5      -1.4565      1.00000
      6      -0.9433      1.00000
      7      -0.5270      1.00000
      8      -0.1882      1.00000
      9       0.2031      1.00000
     10       0.4110      1.00000
     11       1.9248      1.00000
     12       2.1160      1.00000
     13       5.1339      0.00000
     14       6.6406      0.00000
     15       7.1718      0.00000
     16       7.4822      0.00000
     17       7.5740      0.00000
     18       8.9762      0.00000
     19       9.1858      0.00000
     20      10.6237      0.00000
     21      11.4798      0.00000
     22      17.2728      0.00000
     23      17.8758      0.00000
     24      18.8255      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.114   0.009   0.105   0.012   0.083   0.130  -0.018  -0.023
  0.009  -9.124  -0.097   0.035  -0.192  -0.018   0.151   0.017
  0.105  -0.097  -8.847  -0.400   0.334  -0.023   0.017   0.100
  0.012   0.035  -0.400  -8.576   0.160  -0.007  -0.002   0.064
  0.083  -0.192   0.334   0.160  -8.544  -0.018   0.045  -0.066
  0.130  -0.018  -0.023  -0.007  -0.018   0.560  -0.004   0.009
 -0.018   0.151   0.017  -0.002   0.045  -0.004   0.564  -0.010
 -0.023   0.017   0.100   0.064  -0.066   0.009  -0.010   0.593
 -0.007  -0.002   0.064   0.021  -0.076  -0.000   0.005  -0.044
 -0.018   0.045  -0.066  -0.076  -0.022   0.008  -0.017   0.033
  0.011  -0.020   0.042  -0.066  -0.003  -0.002   0.003  -0.006
 -0.002   0.003  -0.005   0.007   0.000   0.000  -0.001   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.849   0.308  -0.148   0.086  -0.286  -1.154  -0.074   0.020
  0.308  -3.208   0.354  -0.084   0.442  -0.074  -1.068  -0.061
 -0.148   0.354  -4.143   1.030  -0.870   0.020  -0.061  -0.914
  0.086  -0.084   1.030  -5.550  -1.245  -0.021   0.018  -0.184
 -0.286   0.442  -0.870  -1.245  -5.904   0.045  -0.064   0.145
 -1.154  -0.074   0.020  -0.021   0.045   1.199   0.027  -0.017
 -0.074  -1.068  -0.061   0.018  -0.064   0.027   1.168   0.036
  0.020  -0.061  -0.914  -0.184   0.145  -0.017   0.036   1.072
 -0.021   0.018  -0.184  -0.704   0.167   0.007  -0.007   0.104
  0.045  -0.064   0.145   0.167  -0.676  -0.030   0.049  -0.091
  0.005  -0.009   0.033  -0.054  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.947  -0.044   0.040  -0.001   0.071  -0.378  -0.161   0.040  -0.023   0.045  -0.043   0.034   0.000   0.000   0.000   0.000
 -0.044   0.999  -0.072   0.001  -0.123  -0.161  -0.191  -0.072   0.040  -0.077   0.075  -0.059   0.000   0.000   0.000   0.000
  0.040  -0.072   1.181  -0.208   0.190   0.040  -0.072  -0.024  -0.453   0.168  -0.383   0.054   0.000   0.000   0.000   0.000
 -0.001   0.001  -0.208   1.698   0.533  -0.019   0.032  -0.441   0.594   0.423   0.723  -0.213   0.000   0.000   0.000   0.000
  0.071  -0.123   0.190   0.533   1.881   0.050  -0.085   0.182   0.401   0.358   0.178  -0.154   0.000   0.000   0.000   0.000
 -0.378  -0.161   0.040  -0.019   0.050   0.208   0.056   0.013  -0.012   0.007  -0.032  -0.003   0.000   0.000   0.000   0.000
 -0.161  -0.191  -0.072   0.032  -0.085   0.056   0.143  -0.022   0.022  -0.013   0.055   0.005   0.000   0.000   0.000   0.000
  0.040  -0.072  -0.024  -0.441   0.182   0.013  -0.022   0.331  -0.170  -0.020   0.142  -0.112   0.000   0.000   0.000   0.000
 -0.023   0.040  -0.453   0.594   0.401  -0.012   0.022  -0.170   0.516   0.039   0.106   0.035   0.000   0.000   0.000   0.000
  0.045  -0.077   0.168   0.423   0.358   0.007  -0.013  -0.020   0.039   0.239   0.369  -0.153   0.000   0.000   0.000   0.000
 -0.043   0.075  -0.383   0.723   0.178  -0.032   0.055   0.142   0.106   0.369   2.102  -0.653   0.000   0.000   0.000   0.000
  0.034  -0.059   0.054  -0.213  -0.154  -0.003   0.005  -0.112   0.035  -0.153  -0.653   0.309   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.018   0.011  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.018   0.238  -0.133   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.011  -0.133   0.083  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.002  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.026   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.914   0.014  -0.055   0.013  -0.078  -0.400  -0.123   0.000  -0.002  -0.001   0.047   0.013   0.000   0.000   0.000   0.000
  0.014   0.898   0.094  -0.023   0.137  -0.123  -0.256  -0.002   0.003   0.002  -0.081  -0.023   0.000   0.000   0.000   0.000
 -0.055   0.094   0.611   0.265  -0.228   0.002  -0.005  -0.329  -0.095   0.078   0.029  -0.014   0.000   0.000   0.000   0.000
  0.013  -0.023   0.265   0.283  -0.283  -0.004   0.006  -0.103  -0.259   0.029  -0.047   0.034   0.000   0.000   0.000   0.000
 -0.078   0.137  -0.228  -0.283   0.197   0.000   0.000   0.068   0.043  -0.270  -0.005   0.016   0.000   0.000   0.000   0.000
 -0.400  -0.123   0.002  -0.004   0.000   0.189   0.089  -0.010   0.006  -0.012  -0.001  -0.006   0.000   0.000   0.000   0.000
 -0.123  -0.256  -0.005   0.006   0.000   0.089   0.085   0.019  -0.010   0.020   0.001   0.011   0.000   0.000   0.000   0.000
  0.000  -0.002  -0.329  -0.103   0.068  -0.010   0.019   0.084   0.133  -0.070   0.135  -0.008   0.000   0.000   0.000   0.000
 -0.002   0.003  -0.095  -0.259   0.043   0.006  -0.010   0.133  -0.081  -0.112  -0.176   0.039   0.000   0.000   0.000   0.000
 -0.001   0.002   0.078   0.029  -0.270  -0.012   0.020  -0.070  -0.112  -0.038   0.028   0.032   0.000   0.000   0.000   0.000
  0.047  -0.081   0.029  -0.047  -0.005  -0.001   0.001   0.135  -0.176   0.028  -0.015   0.183   0.000   0.000   0.000   0.000
  0.013  -0.023  -0.014   0.034   0.016  -0.006   0.011  -0.008   0.039   0.032   0.183  -0.107   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.739   0.290   6.177   7.207
  2        0.804   0.798   6.642   8.244
  3        1.516   3.624   0.000   5.140
  4        1.516   3.624   0.000   5.140
------------------------------------------------
tot        4.576   8.336  12.819  25.731
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.031   0.015   3.038   3.023
  2       -0.007   0.012   1.345   1.350
  3       -0.011  -0.168   0.000  -0.179
  4       -0.011  -0.168   0.000  -0.179
------------------------------------------------
tot       -0.060  -0.308   4.383   4.016
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.40: real time    0.40
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   140.76418   140.76418   140.76418
  Ewald    -187.87074 -1207.28013  -203.22526    52.71804   -91.68007    13.19054
  Hartree   392.81794  -137.98718   352.75158    22.34782   -38.86433    34.42006
  E(xc)    -141.67954  -141.31241  -140.60670     0.09639    -0.16762    -0.92165
  Local    -606.12056   920.10302  -533.60528   -71.44985   124.25611   -62.29608
  n-local  -100.99717   -97.32049  -103.48956    -0.80086     1.39346     2.14112
  augment    94.33975    92.49807    88.28499    -0.73016     1.26907     5.20150
  Kinetic   409.75245   430.91740   398.98425    -1.91066     3.32285     9.25071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00627     0.38245    -0.14174     0.27060    -0.47060     0.98623
  in kB      37.00428    14.06411    -5.21233     9.95104   -17.30551    36.26727
  external pressure =       15.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       43.57
      direct lattice vectors                 reciprocal lattice vectors
    -1.974303226  0.000000094 -1.135268103    -0.388081131  0.164053256 -0.205951489
     0.653062026  2.986862901  1.148637164    -0.014868635  0.328106531  0.025857526
     3.128929420  0.570620418 -5.441409208     0.077828637  0.035033375 -0.135348933

  length of vectors
     2.277434278  3.266069096  6.302756631     0.468973827  0.329459533  0.160012399


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E-13 0.165E-14 -.413E-13   0.000E+00 -.213E-13 0.853E-13   0.847E-21 -.212E-21 0.169E-20   -.184E-12 -.100E-12 0.312E-12
   -.104E-11 0.625E-13 0.166E-11   -.284E-13 0.000E+00 -.568E-13   0.000E+00 0.847E-21 -.678E-20   0.236E-12 0.147E-12 -.440E-12
   -.108E+03 -.568E+02 0.188E+03   0.108E+03 0.590E+02 -.188E+03   0.115E+00 -.243E+01 -.200E+00   0.259E-01 -.111E-01 -.451E-01
   0.108E+03 0.568E+02 -.188E+03   -.108E+03 -.590E+02 0.188E+03   -.115E+00 0.243E+01 0.200E+00   -.259E-01 0.111E-01 0.451E-01
 -----------------------------------------------------------------------------------------------
   0.222E-11 -.136E-11 -.389E-11   0.000E+00 -.711E-14 0.284E-13   0.555E-16 -.888E-15 -.278E-16   0.109E-12 0.162E-12 -.154E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     -0.00000        -0.000000      0.000000      0.000000
      0.57731      0.28531     -3.28834        -0.000000      0.000000      0.000000
      2.17713      0.50593     -3.78618         0.040638     -0.269045     -0.070672
     -0.36945      3.05156     -1.64186        -0.040638      0.269045      0.070672
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.17522793 eV

  energy  without entropy=      -28.17522793  energy(sigma->0) =      -28.17522793
 
 d Force = 0.1081954E-01[ 0.962E-02, 0.120E-01]  d Energy = 0.2379293E-01-0.130E-01
 d Force =-0.5711036E+00[-0.510E+00,-0.632E+00]  d Ewald  =-0.3320556E+01 0.275E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.023793  1 .order   -0.023998   -0.026742   -0.021253
  (g-gl).g = 0.899E-01      g.g   = 0.788E-01  gl.gl    = 0.286E+00
 g(Force)  = 0.120E-01   g(Stress)= 0.668E-01 ortho     =-0.217E-01
 gamma     =   0.31489
 trial     =   0.37171
 opt step  =   1.48685  (harmonic =   1.81116) maximal distance =0.06724532
 next E    =   -28.216584   (d E  =  -0.06515)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    1.99: real time    1.99


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2950083E-01  (-0.3305021E+01)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5824644 magnetization       3.3842730

 Broyden mixing:
  rms(total) = 0.17636E+00    rms(broyden)= 0.17590E+00
  rms(prec ) = 0.25335E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -608.33476714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.37246576
  PAW double counting   =      1732.68539013    -1733.60019426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -89.48024308
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.20468266 eV

  energy without entropy =      -28.20468266  energy(sigma->0) =      -28.20468266


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.1731479E-01  (-0.6379952E-01)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5285184 magnetization       3.3840752

 Broyden mixing:
  rms(total) = 0.97827E-01    rms(broyden)= 0.97690E-01
  rms(prec ) = 0.13554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8756
  0.8756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -611.90275443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.56653853
  PAW double counting   =      1734.94975226    -1736.18168455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.80651519
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.22199745 eV

  energy without entropy =      -28.22199745  energy(sigma->0) =      -28.22199745


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    98
 total energy-change (2. order) : 0.5847085E-02  (-0.3270321E-02)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5190112 magnetization       3.3842436

 Broyden mixing:
  rms(total) = 0.55152E-01    rms(broyden)= 0.55110E-01
  rms(prec ) = 0.82477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1110
  0.6554  1.5666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -612.92302797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60014432
  PAW double counting   =      1733.94165890    -1735.05723453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.93035701
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21615037 eV

  energy without entropy =      -28.21615037  energy(sigma->0) =      -28.21615037


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.1549582E-02  (-0.9182043E-03)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5351122 magnetization       3.3864383

 Broyden mixing:
  rms(total) = 0.36928E-01    rms(broyden)= 0.36861E-01
  rms(prec ) = 0.59942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0831
  1.9705  0.7631  0.5157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -613.21099086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.63580405
  PAW double counting   =      1732.60243473    -1733.59701241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.79750221
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21460078 eV

  energy without entropy =      -28.21460078  energy(sigma->0) =      -28.21460078


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1313712E-02  (-0.2181832E-03)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5152068 magnetization       3.3848323

 Broyden mixing:
  rms(total) = 0.11953E-01    rms(broyden)= 0.11918E-01
  rms(prec ) = 0.16837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0736
  2.1331  1.0870  0.4150  0.6592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -613.32397795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.62918761
  PAW double counting   =      1732.26685901    -1733.29016528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.64785637
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21328707 eV

  energy without entropy =      -28.21328707  energy(sigma->0) =      -28.21328707


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.1437305E-03  (-0.4032067E-04)
 number of electron      28.0000003 magnetization       3.9999999
 augmentation part        9.5152068 magnetization       3.3848323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.68744703
  Ewald energy   TEWEN  =     -1589.18292057
  -Hartree energ DENC   =      -613.14163382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.61381438
  PAW double counting   =      1731.46350709    -1732.43411484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.86766954
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21343080 eV

  energy without entropy =      -28.21343080  energy(sigma->0) =      -28.21343080


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4046       2 -46.7316       3 -72.8464       4 -72.8464
 
 
 
 E-fermi :   2.5371     XC(G=0): -11.2641     alpha+bet :-10.4776


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3405      1.00000
      2     -15.8814      1.00000
      3      -6.0653      1.00000
      4      -2.4044      1.00000
      5      -2.3570      1.00000
      6      -1.2536      1.00000
      7      -0.9785      1.00000
      8      -0.9050      1.00000
      9      -0.5017      1.00000
     10      -0.2809      1.00000
     11      -0.2704      1.00000
     12      -0.1548      1.00000
     13       0.3404      1.00000
     14       0.3842      1.00000
     15       0.7669      1.00000
     16       2.2025      1.00000
     17       3.9096      0.00000
     18       6.0158      0.00000
     19       7.1705      0.00000
     20      10.6554      0.00000
     21      10.9387      0.00000
     22      16.3092      0.00000
     23      17.4606      0.00000
     24      18.2186      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5416      1.00000
      2     -16.1706      1.00000
      3      -5.7809      1.00000
      4      -1.6511      1.00000
      5      -1.4937      1.00000
      6      -0.9873      1.00000
      7      -0.6392      1.00000
      8      -0.2176      1.00000
      9       0.1733      1.00000
     10       0.4021      1.00000
     11       1.8304      1.00000
     12       1.9079      1.00000
     13       5.0665      0.00000
     14       6.5189      0.00000
     15       7.2235      0.00000
     16       7.3137      0.00000
     17       7.5172      0.00000
     18       8.8537      0.00000
     19       9.0886      0.00000
     20      10.6462      0.00000
     21      11.4095      0.00000
     22      16.9457      0.00000
     23      17.7671      0.00000
     24      18.6063      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.156  -0.005   0.111  -0.007   0.081   0.145  -0.016  -0.024
 -0.005  -9.151  -0.116   0.064  -0.185  -0.016   0.164   0.021
  0.111  -0.116  -8.909  -0.390   0.325  -0.024   0.021   0.118
 -0.007   0.064  -0.390  -8.628   0.175  -0.004  -0.007   0.062
  0.081  -0.185   0.325   0.175  -8.592  -0.018   0.044  -0.064
  0.145  -0.016  -0.024  -0.004  -0.018   0.556  -0.005   0.010
 -0.016   0.164   0.021  -0.007   0.044  -0.005   0.562  -0.012
 -0.024   0.021   0.118   0.062  -0.064   0.010  -0.012   0.587
 -0.004  -0.007   0.062   0.037  -0.079  -0.002   0.008  -0.043
 -0.018   0.044  -0.064  -0.079  -0.006   0.007  -0.016   0.032
  0.011  -0.019   0.043  -0.067  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.928   0.331  -0.171   0.108  -0.293  -1.132  -0.078   0.024
  0.331  -3.313   0.389  -0.126   0.456  -0.078  -1.040  -0.066
 -0.171   0.389  -4.214   1.031  -0.864   0.024  -0.066  -0.892
  0.108  -0.126   1.031  -5.618  -1.235  -0.024   0.026  -0.185
 -0.293   0.456  -0.864  -1.235  -5.956   0.046  -0.066   0.144
 -1.132  -0.078   0.024  -0.024   0.046   1.192   0.029  -0.019
 -0.078  -1.040  -0.066   0.026  -0.066   0.029   1.158   0.040
  0.024  -0.066  -0.892  -0.185   0.144  -0.019   0.040   1.066
 -0.024   0.026  -0.185  -0.683   0.165   0.009  -0.012   0.104
  0.046  -0.066   0.144   0.165  -0.658  -0.031   0.050  -0.090
  0.006  -0.010   0.034  -0.056  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.949  -0.044   0.044  -0.005   0.073  -0.369  -0.163   0.046  -0.036   0.044  -0.051   0.023   0.000   0.000   0.000   0.000
 -0.044   1.000  -0.079   0.008  -0.126  -0.163  -0.180  -0.085   0.060  -0.074   0.088  -0.041   0.000   0.000   0.000   0.000
  0.044  -0.079   1.183  -0.208   0.189   0.045  -0.084  -0.010  -0.456   0.165  -0.367   0.048   0.000   0.000   0.000   0.000
 -0.005   0.008  -0.208   1.694   0.524  -0.031   0.051  -0.444   0.590   0.396   0.691  -0.201   0.000   0.000   0.000   0.000
  0.073  -0.126   0.189   0.524   1.872   0.049  -0.082   0.179   0.376   0.336   0.168  -0.151   0.000   0.000   0.000   0.000
 -0.369  -0.163   0.045  -0.031   0.049   0.205   0.047   0.021  -0.023   0.008  -0.005  -0.012   0.000   0.000   0.000   0.000
 -0.163  -0.180  -0.084   0.051  -0.082   0.047   0.150  -0.035   0.041  -0.014   0.008   0.022   0.000   0.000   0.000   0.000
  0.046  -0.085  -0.010  -0.444   0.179   0.021  -0.035   0.342  -0.190  -0.012   0.165  -0.125   0.000   0.000   0.000   0.000
 -0.036   0.060  -0.456   0.590   0.376  -0.023   0.041  -0.190   0.521   0.020   0.065   0.055   0.000   0.000   0.000   0.000
  0.044  -0.074   0.165   0.396   0.336   0.008  -0.014  -0.012   0.020   0.224   0.361  -0.152   0.000   0.000   0.000   0.000
 -0.051   0.088  -0.367   0.691   0.168  -0.005   0.008   0.165   0.065   0.361   2.111  -0.655   0.000   0.000   0.000   0.000
  0.023  -0.041   0.048  -0.201  -0.151  -0.012   0.022  -0.125   0.055  -0.152  -0.655   0.314   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.022  -0.027   0.016  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.027   0.252  -0.141   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016  -0.141   0.088  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.911   0.023  -0.061   0.022  -0.080  -0.394  -0.120  -0.001  -0.003  -0.000   0.032   0.008   0.000   0.000   0.000   0.000
  0.023   0.884   0.106  -0.039   0.139  -0.120  -0.254  -0.002   0.003   0.002  -0.056  -0.014   0.000   0.000   0.000   0.000
 -0.061   0.106   0.613   0.266  -0.226   0.001  -0.005  -0.323  -0.091   0.074   0.027  -0.013   0.000   0.000   0.000   0.000
  0.022  -0.039   0.266   0.282  -0.284  -0.005   0.005  -0.099  -0.255   0.029  -0.043   0.033   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.284   0.199   0.001   0.001   0.065   0.043  -0.265  -0.004   0.016   0.000   0.000   0.000   0.000
 -0.394  -0.120   0.001  -0.005   0.001   0.182   0.087  -0.010   0.008  -0.011   0.008  -0.004   0.000   0.000   0.000   0.000
 -0.120  -0.254  -0.005   0.005   0.001   0.087   0.082   0.020  -0.013   0.018  -0.014   0.007   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.323  -0.099   0.065  -0.010   0.020   0.078   0.129  -0.066   0.133  -0.006   0.000   0.000   0.000   0.000
 -0.003   0.003  -0.091  -0.255   0.043   0.008  -0.013   0.129  -0.080  -0.106  -0.172   0.035   0.000   0.000   0.000   0.000
 -0.000   0.002   0.074   0.029  -0.265  -0.011   0.018  -0.066  -0.106  -0.034   0.029   0.031   0.000   0.000   0.000   0.000
  0.032  -0.056   0.027  -0.043  -0.004   0.008  -0.014   0.133  -0.172   0.029  -0.008   0.182   0.000   0.000   0.000   0.000
  0.008  -0.014  -0.013   0.033   0.016  -0.004   0.007  -0.006   0.035   0.031   0.182  -0.108   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.002   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.742   0.310   6.168   7.220
  2        0.791   0.788   6.631   8.209
  3        1.519   3.628   0.000   5.147
  4        1.519   3.628   0.000   5.147
------------------------------------------------
tot        4.570   8.354  12.799  25.723
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029   0.016   3.020   3.007
  2       -0.006   0.013   1.382   1.390
  3       -0.011  -0.176   0.000  -0.187
  4       -0.011  -0.176   0.000  -0.187
------------------------------------------------
tot       -0.057  -0.322   4.402   4.023
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.38: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   139.68745   139.68745   139.68745
  Ewald    -182.44661 -1218.27109  -188.46539    55.78033   -97.00560     5.17044
  Hartree   396.97826  -144.91938   361.18419    24.54510   -42.68554    30.74984
  E(xc)    -141.60667  -141.28793  -140.57200     0.09396    -0.16338    -0.88884
  Local    -614.87488   938.54361  -555.76072   -76.90667   133.74588   -50.78350
  n-local  -101.08767   -97.16277  -103.20795    -0.68235     1.18717     1.82147
  augment    94.36388    92.59061    88.28459    -0.67133     1.16709     5.22258
  Kinetic   409.59667   430.68964   398.98459    -2.06946     3.59912     9.11661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61041    -0.12986     0.13477     0.08935    -0.15539     0.40861
  in kB      22.27538    -4.73888     4.91807     3.26071    -5.67059    14.91125
  external pressure =        7.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       43.90
      direct lattice vectors                 reciprocal lattice vectors
    -1.989165439  0.000000102 -1.143814203    -0.386290517  0.162725612 -0.202484143
     0.681435331  3.006924349  1.116490385    -0.016975474  0.325451243  0.029521454
     3.104163177  0.651592109 -5.398339146     0.078337358  0.032831453 -0.136233631

  length of vectors
     2.294578409  3.279100323  6.261187335     0.465510275  0.327228047  0.160543602


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.287E-13 0.445E-14 -.434E-13   0.000E+00 -.142E-13 0.853E-13   -.762E-20 -.254E-20 0.000E+00   0.232E-12 0.196E-12 -.341E-12
   -.104E-11 -.906E-13 0.165E-11   0.568E-13 0.142E-13 0.000E+00   0.847E-21 0.000E+00 0.000E+00   -.359E-12 -.164E-12 0.613E-12
   -.106E+03 -.450E+02 0.183E+03   0.105E+03 0.462E+02 -.183E+03   0.255E+00 -.130E+01 -.443E+00   0.562E-01 0.119E-02 -.977E-01
   0.106E+03 0.450E+02 -.183E+03   -.105E+03 -.462E+02 0.183E+03   -.255E+00 0.130E+01 0.443E+00   -.562E-01 -.119E-02 0.977E-01
 -----------------------------------------------------------------------------------------------
   0.256E-12 -.163E-12 0.881E-12   0.000E+00 0.000E+00 0.284E-13   0.000E+00 0.222E-15 0.000E+00   -.126E-12 -.142E-12 0.196E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.55750      0.32580     -3.27108         0.000000      0.000000      0.000000
      2.16542      0.51251     -3.76580        -0.014092     -0.067487      0.024507
     -0.36898      3.14601     -1.65986         0.014092      0.067487     -0.024507
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21343080 eV

  energy  without entropy=      -28.21343080  energy(sigma->0) =      -28.21343080
 
 d Force = 0.1760953E-01[ 0.630E-02, 0.289E-01]  d Energy = 0.3820288E-01-0.206E-01
 d Force =-0.1168492E+01[-0.577E+00,-0.176E+01]  d Ewald  =-0.9192583E+01 0.802E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    2.00: real time    2.00


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.9312309E-03  (-0.4049952E+00)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5412600 magnetization       3.3867226

 Broyden mixing:
  rms(total) = 0.61973E-01    rms(broyden)= 0.61806E-01
  rms(prec ) = 0.88709E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -613.22747397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.52185777
  PAW double counting   =      1731.26324533    -1732.22700608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -87.18914793
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21421830 eV

  energy without entropy =      -28.21421830  energy(sigma->0) =      -28.21421830


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) :-0.2090760E-02  (-0.7587853E-02)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5227393 magnetization       3.3862095

 Broyden mixing:
  rms(total) = 0.34010E-01    rms(broyden)= 0.33962E-01
  rms(prec ) = 0.47034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8852
  0.8852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -614.51511239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59132604
  PAW double counting   =      1731.96848618    -1733.03647944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.86883603
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21630906 eV

  energy without entropy =      -28.21630906  energy(sigma->0) =      -28.21630906


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.02
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.09: real time    0.09
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.21: real time    0.21

 eigenvalue-minimisations  :    97
 total energy-change (2. order) : 0.4228414E-03  (-0.4298747E-03)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5175786 magnetization       3.3858792

 Broyden mixing:
  rms(total) = 0.20371E-01    rms(broyden)= 0.20356E-01
  rms(prec ) = 0.31234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0787
  0.6489  1.5084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -614.83219277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59971424
  PAW double counting   =      1731.52831714    -1732.56247498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.59355643
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21588622 eV

  energy without entropy =      -28.21588622  energy(sigma->0) =      -28.21588622


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    89
 total energy-change (2. order) : 0.1767663E-03  (-0.1273136E-03)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5250540 magnetization       3.3869783

 Broyden mixing:
  rms(total) = 0.13736E-01    rms(broyden)= 0.13711E-01
  rms(prec ) = 0.21956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0740
  1.9792  0.7639  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -614.88526646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60978238
  PAW double counting   =      1731.00470627    -1731.99517022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.59406802
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21570945 eV

  energy without entropy =      -28.21570945  energy(sigma->0) =      -28.21570945


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    62
 total energy-change (2. order) : 0.1468098E-03  (-0.3014845E-04)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5174200 magnetization       3.3864234

 Broyden mixing:
  rms(total) = 0.44444E-02    rms(broyden)= 0.44321E-02
  rms(prec ) = 0.61014E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  2.1562  1.0908  0.4018  0.6622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -614.93587423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60875158
  PAW double counting   =      1730.82859681    -1731.82931093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.53203246
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21556264 eV

  energy without entropy =      -28.21556264  energy(sigma->0) =      -28.21556264


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    54
 total energy-change (2. order) :-0.4550981E-04  (-0.1014181E-04)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5174200 magnetization       3.3864234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.32819128
  Ewald energy   TEWEN  =     -1586.33202417
  -Hartree energ DENC   =      -614.86773854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60318052
  PAW double counting   =      1730.55423336    -1731.53863292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.61095716
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21560815 eV

  energy without entropy =      -28.21560815  energy(sigma->0) =      -28.21560815


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4410       2 -46.7541       3 -72.8765       4 -72.8765
 
 
 
 E-fermi :   2.3760     XC(G=0): -11.2482     alpha+bet :-10.4506


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3605      1.00000
      2     -15.8971      1.00000
      3      -6.0994      1.00000
      4      -2.4633      1.00000
      5      -2.3890      1.00000
      6      -1.2669      1.00000
      7      -0.9903      1.00000
      8      -0.9151      1.00000
      9      -0.5006      1.00000
     10      -0.3113      1.00000
     11      -0.3077      1.00000
     12      -0.1852      1.00000
     13       0.2989      1.00000
     14       0.3749      1.00000
     15       0.7246      1.00000
     16       2.1373      1.00000
     17       3.8717      0.00000
     18       6.0300      0.00000
     19       7.1313      0.00000
     20      10.6823      0.00000
     21      10.9155      0.00000
     22      16.1783      0.00000
     23      17.4400      0.00000
     24      18.1723      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5647      1.00000
      2     -16.1904      1.00000
      3      -5.8114      1.00000
      4      -1.7026      1.00000
      5      -1.5056      1.00000
      6      -0.9973      1.00000
      7      -0.6742      1.00000
      8      -0.2212      1.00000
      9       0.1601      1.00000
     10       0.4072      1.00000
     11       1.7990      1.00000
     12       1.8408      1.00000
     13       5.0477      0.00000
     14       6.4842      0.00000
     15       7.2358      0.00000
     16       7.2583      0.00000
     17       7.4969      0.00000
     18       8.8079      0.00000
     19       9.0556      0.00000
     20      10.6507      0.00000
     21      11.3907      0.00000
     22      16.8339      0.00000
     23      17.7413      0.00000
     24      18.5434      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.173  -0.009   0.112  -0.014   0.081   0.151  -0.016  -0.024
 -0.009  -9.163  -0.123   0.074  -0.182  -0.016   0.169   0.022
  0.112  -0.123  -8.932  -0.388   0.323  -0.024   0.022   0.125
 -0.014   0.074  -0.388  -8.648   0.180  -0.003  -0.009   0.061
  0.081  -0.182   0.323   0.180  -8.611  -0.018   0.043  -0.064
  0.151  -0.016  -0.024  -0.003  -0.018   0.555  -0.006   0.010
 -0.016   0.169   0.022  -0.009   0.043  -0.006   0.561  -0.013
 -0.024   0.022   0.125   0.061  -0.064   0.010  -0.013   0.585
 -0.003  -0.009   0.061   0.043  -0.080  -0.003   0.009  -0.042
 -0.018   0.043  -0.064  -0.080  -0.000   0.007  -0.016   0.032
  0.011  -0.019   0.043  -0.068  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.956   0.338  -0.181   0.119  -0.294  -1.124  -0.080   0.025
  0.338  -3.350   0.403  -0.147   0.459  -0.080  -1.031  -0.069
 -0.181   0.403  -4.239   1.029  -0.862   0.025  -0.069  -0.884
  0.119  -0.147   1.029  -5.640  -1.233  -0.026   0.029  -0.184
 -0.294   0.459  -0.862  -1.233  -5.977   0.046  -0.067   0.143
 -1.124  -0.080   0.025  -0.026   0.046   1.190   0.030  -0.020
 -0.080  -1.031  -0.069   0.029  -0.067   0.030   1.155   0.041
  0.025  -0.069  -0.884  -0.184   0.143  -0.020   0.041   1.063
 -0.026   0.029  -0.184  -0.676   0.164   0.011  -0.014   0.104
  0.046  -0.067   0.143   0.164  -0.652  -0.031   0.050  -0.090
  0.006  -0.011   0.034  -0.057  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.950  -0.044   0.046  -0.008   0.074  -0.366  -0.164   0.048  -0.041   0.043  -0.053   0.020   0.000   0.000   0.000   0.000
 -0.044   1.001  -0.082   0.012  -0.127  -0.164  -0.176  -0.089   0.068  -0.072   0.093  -0.036   0.000   0.000   0.000   0.000
  0.046  -0.082   1.184  -0.207   0.188   0.047  -0.089  -0.007  -0.455   0.163  -0.362   0.044   0.000   0.000   0.000   0.000
 -0.008   0.012  -0.207   1.691   0.521  -0.036   0.059  -0.444   0.586   0.388   0.681  -0.195   0.000   0.000   0.000   0.000
  0.074  -0.127   0.188   0.521   1.868   0.048  -0.080   0.177   0.368   0.327   0.166  -0.151   0.000   0.000   0.000   0.000
 -0.366  -0.164   0.047  -0.036   0.048   0.204   0.044   0.024  -0.028   0.008   0.005  -0.016   0.000   0.000   0.000   0.000
 -0.164  -0.176  -0.089   0.059  -0.080   0.044   0.153  -0.041   0.049  -0.015  -0.009   0.028   0.000   0.000   0.000   0.000
  0.048  -0.089  -0.007  -0.444   0.177   0.024  -0.041   0.345  -0.195  -0.010   0.172  -0.129   0.000   0.000   0.000   0.000
 -0.041   0.068  -0.455   0.586   0.368  -0.028   0.049  -0.195   0.521   0.013   0.052   0.062   0.000   0.000   0.000   0.000
  0.043  -0.072   0.163   0.388   0.327   0.008  -0.015  -0.010   0.013   0.219   0.358  -0.151   0.000   0.000   0.000   0.000
 -0.053   0.093  -0.362   0.681   0.166   0.005  -0.009   0.172   0.052   0.358   2.113  -0.653   0.000   0.000   0.000   0.000
  0.020  -0.036   0.044  -0.195  -0.151  -0.016   0.028  -0.129   0.062  -0.151  -0.653   0.314   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023  -0.030   0.017  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.030   0.256  -0.143   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.143   0.090  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.910   0.027  -0.064   0.026  -0.080  -0.393  -0.119  -0.001  -0.003   0.000   0.028   0.007   0.000   0.000   0.000   0.000
  0.027   0.879   0.110  -0.045   0.139  -0.119  -0.254  -0.002   0.002   0.002  -0.048  -0.012   0.000   0.000   0.000   0.000
 -0.064   0.110   0.614   0.265  -0.226   0.000  -0.004  -0.321  -0.090   0.073   0.026  -0.013   0.000   0.000   0.000   0.000
  0.026  -0.045   0.265   0.283  -0.285  -0.004   0.005  -0.098  -0.254   0.029  -0.041   0.033   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.285   0.200   0.001   0.001   0.064   0.043  -0.264  -0.003   0.016   0.000   0.000   0.000   0.000
 -0.393  -0.119   0.000  -0.004   0.001   0.180   0.086  -0.010   0.009  -0.011   0.011  -0.003   0.000   0.000   0.000   0.000
 -0.119  -0.254  -0.004   0.005   0.001   0.086   0.080   0.021  -0.014   0.017  -0.019   0.006   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.321  -0.098   0.064  -0.010   0.021   0.078   0.127  -0.064   0.131  -0.005   0.000   0.000   0.000   0.000
 -0.003   0.002  -0.090  -0.254   0.043   0.009  -0.014   0.127  -0.079  -0.104  -0.170   0.034   0.000   0.000   0.000   0.000
  0.000   0.002   0.073   0.029  -0.264  -0.011   0.017  -0.064  -0.104  -0.033   0.029   0.031   0.000   0.000   0.000   0.000
  0.028  -0.048   0.026  -0.041  -0.003   0.011  -0.019   0.131  -0.170   0.029  -0.006   0.182   0.000   0.000   0.000   0.000
  0.007  -0.012  -0.013   0.033   0.016  -0.003   0.006  -0.005   0.034   0.031   0.182  -0.108   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.743   0.316   6.166   7.225
  2        0.786   0.784   6.626   8.196
  3        1.520   3.629   0.000   5.149
  4        1.520   3.629   0.000   5.149
------------------------------------------------
tot        4.568   8.359  12.792  25.719
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.014   3.002
  2       -0.006   0.013   1.394   1.402
  3       -0.011  -0.178   0.000  -0.189
  4       -0.011  -0.178   0.000  -0.189
------------------------------------------------
tot       -0.056  -0.327   4.408   4.026
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.38: real time    0.38
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   139.32819   139.32819   139.32819
  Ewald    -181.05894 -1221.13808  -184.13517    57.05610   -99.22425     2.64256
  Hartree   398.08190  -146.87916   363.71847    25.42368   -44.21345    29.52080
  E(xc)    -141.58093  -141.28178  -140.55717     0.09015    -0.15677    -0.87947
  Local    -617.08859   943.55466  -562.28505   -79.13678   137.62419   -47.08035
  n-local  -101.11077   -97.11703  -103.10636    -0.64447     1.12316     1.71434
  augment    94.36731    92.61775    88.28714    -0.64359     1.11684     5.22333
  Kinetic   409.55613   430.57645   399.02321    -2.13273     3.70904     9.04858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49426    -0.33900     0.27330     0.01226    -0.02132     0.18982
  in kB      17.99028   -12.33914     9.94772     0.44612    -0.77583     6.90917
  external pressure =        5.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.02
      direct lattice vectors                 reciprocal lattice vectors
    -1.994386750  0.000000105 -1.146816571    -0.385672387  0.162277012 -0.201270273
     0.691403284  3.013972226  1.105196755    -0.017717391  0.324554044  0.030811697
     3.095462437  0.680038639 -5.383208009     0.078524605  0.032061572 -0.136559265

  length of vectors
     2.300601390  3.283828094  6.246860709     0.464313193  0.326494402  0.160755998


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E-13 0.301E-14 -.514E-13   -.853E-13 -.284E-13 0.568E-13   0.233E-20 0.371E-21 -.254E-20   -.231E-12 -.664E-13 0.378E-12
   -.102E-11 -.140E-12 0.162E-11   0.853E-13 0.142E-13 0.568E-13   0.000E+00 0.000E+00 -.678E-20   0.183E-12 0.120E-12 -.341E-12
   -.105E+03 -.406E+02 0.182E+03   0.104E+03 0.415E+02 -.181E+03   0.303E+00 -.897E+00 -.527E+00   0.234E-01 -.818E-02 -.408E-01
   0.105E+03 0.406E+02 -.182E+03   -.104E+03 -.415E+02 0.181E+03   -.303E+00 0.897E+00 0.527E+00   -.234E-01 0.818E-02 0.408E-01
 -----------------------------------------------------------------------------------------------
   -.139E-11 -.617E-11 0.398E-12   0.284E-13 -.711E-14 0.284E-13   0.000E+00 0.000E+00 0.000E+00   0.956E-13 0.317E-12 -.121E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.55054      0.34002     -3.26501         0.000000      0.000000      0.000000
      2.16126      0.51478     -3.75856        -0.040445     -0.001965      0.070336
     -0.36878      3.17923     -1.66626         0.040445      0.001965     -0.070336
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21560815 eV

  energy  without entropy=      -28.21560815  energy(sigma->0) =      -28.21560815
 
 d Force = 0.8411598E-03[-0.512E-03, 0.219E-02]  d Energy = 0.2177352E-02-0.134E-02
 d Force =-0.5235585E-01[ 0.233E-01,-0.128E+00]  d Ewald  =-0.2850896E+01 0.280E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    1.96: real time    1.96


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.7106052E-02  (-0.3902547E-01)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5341173 magnetization       3.3872570

 Broyden mixing:
  rms(total) = 0.49953E-01    rms(broyden)= 0.49906E-01
  rms(prec ) = 0.70503E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -612.98496963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.49357327
  PAW double counting   =      1730.49439097    -1731.47929857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.64783566
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.22266870 eV

  energy without entropy =      -28.22266870  energy(sigma->0) =      -28.22266870


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    95
 total energy-change (2. order) : 0.3310324E-02  (-0.7756298E-03)
 number of electron      28.0000000 magnetization       4.0000001
 augmentation part        9.5198422 magnetization       3.3871082

 Broyden mixing:
  rms(total) = 0.26442E-01    rms(broyden)= 0.26433E-01
  rms(prec ) = 0.38344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9065
  0.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -613.35697663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.54012264
  PAW double counting   =      1728.59705016    -1729.63431254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.26671292
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21935837 eV

  energy without entropy =      -28.21935837  energy(sigma->0) =      -28.21935837


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    93
 total energy-change (2. order) : 0.1216260E-02  (-0.1548174E-03)
 number of electron      28.0000000 magnetization       4.0000001
 augmentation part        9.5225816 magnetization       3.3876767

 Broyden mixing:
  rms(total) = 0.15259E-01    rms(broyden)= 0.15253E-01
  rms(prec ) = 0.21357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3423
  0.6392  2.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -613.28087723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.54254038
  PAW double counting   =      1726.54137928    -1727.52548078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.39717468
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21814211 eV

  energy without entropy =      -28.21814211  energy(sigma->0) =      -28.21814211


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.3074975E-03  (-0.6502021E-04)
 number of electron      28.0000000 magnetization       4.0000001
 augmentation part        9.5228506 magnetization       3.3880816

 Broyden mixing:
  rms(total) = 0.51875E-02    rms(broyden)= 0.51808E-02
  rms(prec ) = 0.85241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1848
  2.2380  0.6945  0.6221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -613.22221421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55542180
  PAW double counting   =      1725.06791031    -1726.02229732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.49812613
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21783461 eV

  energy without entropy =      -28.21783461  energy(sigma->0) =      -28.21783461


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.2486122E-04  (-0.8283893E-05)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5195384 magnetization       3.3876821

 Broyden mixing:
  rms(total) = 0.23456E-02    rms(broyden)= 0.23399E-02
  rms(prec ) = 0.36348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1124
  2.2757  1.0893  0.4362  0.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -613.21819717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55374603
  PAW double counting   =      1724.97530842    -1725.93586197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.49427600
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780975 eV

  energy without entropy =      -28.21780975  energy(sigma->0) =      -28.21780975


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    52
 total energy-change (2. order) : 0.3411105E-05  (-0.2903212E-05)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5195384 magnetization       3.3876821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86482496
  Ewald energy   TEWEN  =     -1587.61149351
  -Hartree energ DENC   =      -613.16972839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55051980
  PAW double counting   =      1724.88058800    -1725.83358096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54707572
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780634 eV

  energy without entropy =      -28.21780634  energy(sigma->0) =      -28.21780634


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4582       2 -46.7714       3 -72.8763       4 -72.8763
 
 
 
 E-fermi :   2.3712     XC(G=0): -11.2335     alpha+bet :-10.4159


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3314      1.00000
      2     -15.8765      1.00000
      3      -6.0693      1.00000
      4      -2.4955      1.00000
      5      -2.3546      1.00000
      6      -1.2350      1.00000
      7      -0.9928      1.00000
      8      -0.9007      1.00000
      9      -0.4871      1.00000
     10      -0.3548      1.00000
     11      -0.2778      1.00000
     12      -0.1953      1.00000
     13       0.2604      1.00000
     14       0.3624      1.00000
     15       0.6866      1.00000
     16       2.0813      1.00000
     17       3.8339      0.00000
     18       5.9696      0.00000
     19       7.0867      0.00000
     20      10.6540      0.00000
     21      10.8823      0.00000
     22      16.2398      0.00000
     23      17.3957      0.00000
     24      18.1787      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5407      1.00000
      2     -16.1751      1.00000
      3      -5.7842      1.00000
      4      -1.7400      1.00000
      5      -1.4696      1.00000
      6      -0.9870      1.00000
      7      -0.6532      1.00000
      8      -0.2257      1.00000
      9       0.1998      1.00000
     10       0.4328      1.00000
     11       1.7833      1.00000
     12       1.7924      1.00000
     13       5.0352      0.00000
     14       6.4336      0.00000
     15       7.1970      0.00000
     16       7.2239      0.00000
     17       7.4630      0.00000
     18       8.7620      0.00000
     19       9.0059      0.00000
     20      10.6237      0.00000
     21      11.3560      0.00000
     22      16.8838      0.00000
     23      17.7080      0.00000
     24      18.5452      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.184  -0.006   0.113  -0.014   0.081   0.154  -0.016  -0.024
 -0.006  -9.177  -0.122   0.073  -0.184  -0.016   0.173   0.022
  0.113  -0.122  -8.945  -0.389   0.321  -0.024   0.022   0.129
 -0.014   0.073  -0.389  -8.653   0.186  -0.003  -0.009   0.061
  0.081  -0.184   0.321   0.186  -8.620  -0.018   0.044  -0.064
  0.154  -0.016  -0.024  -0.003  -0.018   0.554  -0.005   0.010
 -0.016   0.173   0.022  -0.009   0.044  -0.005   0.560  -0.013
 -0.024   0.022   0.129   0.061  -0.064   0.010  -0.013   0.584
 -0.003  -0.009   0.061   0.046  -0.081  -0.003   0.009  -0.043
 -0.018   0.044  -0.064  -0.081   0.003   0.007  -0.016   0.031
  0.011  -0.019   0.044  -0.068  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.966   0.337  -0.180   0.119  -0.294  -1.121  -0.080   0.025
  0.337  -3.359   0.403  -0.146   0.460  -0.080  -1.028  -0.069
 -0.180   0.403  -4.246   1.020  -0.861   0.025  -0.069  -0.882
  0.119  -0.146   1.020  -5.635  -1.228  -0.026   0.029  -0.183
 -0.294   0.460  -0.861  -1.228  -5.984   0.046  -0.067   0.143
 -1.121  -0.080   0.025  -0.026   0.046   1.189   0.030  -0.020
 -0.080  -1.028  -0.069   0.029  -0.067   0.030   1.154   0.041
  0.025  -0.069  -0.882  -0.183   0.143  -0.020   0.041   1.063
 -0.026   0.029  -0.183  -0.674   0.164   0.011  -0.014   0.102
  0.046  -0.067   0.143   0.164  -0.649  -0.031   0.050  -0.090
  0.006  -0.011   0.034  -0.056  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.951  -0.042   0.046  -0.008   0.074  -0.363  -0.159   0.048  -0.041   0.043  -0.054   0.022   0.000   0.000   0.000   0.000
 -0.042   1.001  -0.082   0.012  -0.127  -0.159  -0.178  -0.089   0.067  -0.071   0.094  -0.038   0.000   0.000   0.000   0.000
  0.046  -0.082   1.182  -0.202   0.189   0.047  -0.088  -0.010  -0.447   0.161  -0.362   0.045   0.000   0.000   0.000   0.000
 -0.008   0.012  -0.202   1.681   0.515  -0.036   0.059  -0.436   0.568   0.376   0.675  -0.193   0.000   0.000   0.000   0.000
  0.074  -0.127   0.189   0.515   1.865   0.048  -0.079   0.174   0.357   0.314   0.158  -0.148   0.000   0.000   0.000   0.000
 -0.363  -0.159   0.047  -0.036   0.048   0.199   0.042   0.023  -0.027   0.008   0.004  -0.016   0.000   0.000   0.000   0.000
 -0.159  -0.178  -0.088   0.059  -0.079   0.042   0.150  -0.039   0.047  -0.014  -0.006   0.027   0.000   0.000   0.000   0.000
  0.048  -0.089  -0.010  -0.436   0.174   0.023  -0.039   0.337  -0.188  -0.009   0.168  -0.125   0.000   0.000   0.000   0.000
 -0.041   0.067  -0.447   0.568   0.357  -0.027   0.047  -0.188   0.503   0.008   0.049   0.061   0.000   0.000   0.000   0.000
  0.043  -0.071   0.161   0.376   0.314   0.008  -0.014  -0.009   0.008   0.209   0.347  -0.146   0.000   0.000   0.000   0.000
 -0.054   0.094  -0.362   0.675   0.158   0.004  -0.006   0.168   0.049   0.347   2.099  -0.644   0.000   0.000   0.000   0.000
  0.022  -0.038   0.045  -0.193  -0.148  -0.016   0.027  -0.125   0.061  -0.146  -0.644   0.308   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023  -0.030   0.017  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.030   0.252  -0.141   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.141   0.088  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.911   0.027  -0.064   0.026  -0.080  -0.389  -0.115  -0.001  -0.002   0.000   0.028   0.008   0.000   0.000   0.000   0.000
  0.027   0.879   0.110  -0.045   0.139  -0.115  -0.255  -0.002   0.002   0.001  -0.050  -0.013   0.000   0.000   0.000   0.000
 -0.064   0.110   0.616   0.264  -0.226   0.000  -0.005  -0.319  -0.088   0.071   0.026  -0.013   0.000   0.000   0.000   0.000
  0.026  -0.045   0.264   0.286  -0.286  -0.005   0.005  -0.096  -0.252   0.029  -0.042   0.033   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.286   0.200   0.001   0.001   0.062   0.043  -0.263  -0.003   0.015   0.000   0.000   0.000   0.000
 -0.389  -0.115   0.000  -0.005   0.001   0.176   0.083  -0.010   0.009  -0.011   0.011  -0.004   0.000   0.000   0.000   0.000
 -0.115  -0.255  -0.005   0.005   0.001   0.083   0.079   0.021  -0.014   0.017  -0.019   0.006   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.319  -0.096   0.062  -0.010   0.021   0.076   0.125  -0.063   0.131  -0.005   0.000   0.000   0.000   0.000
 -0.002   0.002  -0.088  -0.252   0.043   0.009  -0.014   0.125  -0.077  -0.101  -0.170   0.034   0.000   0.000   0.000   0.000
  0.000   0.001   0.071   0.029  -0.263  -0.011   0.017  -0.063  -0.101  -0.031   0.030   0.030   0.000   0.000   0.000   0.000
  0.028  -0.050   0.026  -0.042  -0.003   0.011  -0.019   0.131  -0.170   0.030  -0.008   0.181   0.000   0.000   0.000   0.000
  0.008  -0.013  -0.013   0.033   0.015  -0.004   0.006  -0.005   0.034   0.030   0.181  -0.107   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.311   6.156   7.205
  2        0.777   0.774   6.616   8.167
  3        1.519   3.626   0.000   5.146
  4        1.519   3.626   0.000   5.146
------------------------------------------------
tot        4.554   8.338  12.773  25.664
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.019   3.006
  2       -0.006   0.013   1.397   1.404
  3       -0.011  -0.180   0.000  -0.191
  4       -0.011  -0.180   0.000  -0.191
------------------------------------------------
tot       -0.057  -0.331   4.416   4.027
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   138.86482   138.86482   138.86482
  Ewald    -186.80481 -1209.72865  -191.07818    55.67318   -96.81925     3.67100
  Hartree   394.44584  -140.75959   359.50711    24.62212   -42.81949    30.01503
  E(xc)    -141.48665  -141.22356  -140.46972     0.09070    -0.15774    -0.87362
  Local    -607.33783   926.74746  -550.94677   -76.98808   133.88746   -48.44416
  n-local  -101.35856   -97.22193  -103.31419    -0.64801     1.13046     1.68001
  augment    94.36234    92.64216    88.33412    -0.63786     1.10564     5.17871
  Kinetic   409.11913   430.50497   398.80561    -2.13287     3.70924     8.86010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19576    -0.17432    -0.29714    -0.02086     0.03629     0.08710
  in kB      -7.10150    -6.32398   -10.77960    -0.75692     1.31634     3.15976
  external pressure =       -8.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.16
      direct lattice vectors                 reciprocal lattice vectors
    -2.003912899  0.000000105 -1.152294319    -0.383868432  0.162749971 -0.200262274
     0.695722074  3.005212088  1.108708268    -0.017692055  0.325499962  0.030767636
     3.100036035  0.678093206 -5.391161802     0.078408718  0.032154225 -0.136357730

  length of vectors
     2.311590168  3.277890011  6.255770088     0.462544597  0.327429201  0.160546728


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E-13 0.123E-14 -.319E-13   0.000E+00 -.711E-14 0.000E+00   0.212E-21 0.635E-21 0.424E-21   -.980E-13 -.101E-12 0.123E-12
   -.103E-11 -.143E-12 0.162E-11   0.568E-13 0.142E-13 0.568E-13   0.000E+00 -.169E-20 0.000E+00   0.220E-12 0.778E-13 -.374E-12
   -.105E+03 -.409E+02 0.182E+03   0.104E+03 0.418E+02 -.181E+03   0.300E+00 -.931E+00 -.521E+00   0.201E-01 0.874E-02 -.349E-01
   0.105E+03 0.409E+02 -.182E+03   -.104E+03 -.418E+02 0.181E+03   -.300E+00 0.931E+00 0.521E+00   -.201E-01 -.874E-02 0.349E-01
 -----------------------------------------------------------------------------------------------
   -.229E-11 -.382E-11 0.270E-11   0.000E+00 0.000E+00 0.284E-13   0.000E+00 0.000E+00 0.000E+00   0.958E-13 -.485E-13 -.233E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      0.54806      0.33905     -3.27173        -0.000000      0.000000      0.000000
      2.16305      0.51406     -3.76168        -0.057891     -0.004823      0.100677
     -0.37121      3.16925     -1.67306         0.057891      0.004823     -0.100677
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21780634 eV

  energy  without entropy=      -28.21780634  energy(sigma->0) =      -28.21780634
 
 d Force = 0.5487965E-03[ 0.645E-03, 0.453E-03]  d Energy = 0.2198189E-02-0.165E-02
 d Force =-0.1111739E+01[-0.111E+01,-0.111E+01]  d Ewald  = 0.1279469E+01-0.239E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002198  1 .order   -0.002252   -0.004562    0.000059
  (g-gl).g =-0.211E-02      g.g   = 0.675E-02  gl.gl    = 0.788E-01
 g(Force)  = 0.636E-03   g(Stress)= 0.612E-02 ortho     =-0.931E-03
 gamma     =  -0.02678
 trial     =   0.67309
 opt step  =   0.66456  (harmonic =   0.66456) maximal distance =0.00239960
 next E    =   -28.217860   (d E  =  -0.00225)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.02
     LOOP+:  cpu time    1.93: real time    1.93


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.1699466E-05  (-0.6946289E-05)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5205022 magnetization       3.3876967

 Broyden mixing:
  rms(total) = 0.80027E-03    rms(broyden)= 0.79942E-03
  rms(prec ) = 0.11010E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19256029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55237975
  PAW double counting   =      1724.87313844    -1725.82443421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54954211
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780805 eV

  energy without entropy =      -28.21780805  energy(sigma->0) =      -28.21780805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    33
 total energy-change (2. order) :-0.9813766E-06  (-0.1116867E-05)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5211250 magnetization       3.3876985

 Broyden mixing:
  rms(total) = 0.65107E-03    rms(broyden)= 0.65068E-03
  rms(prec ) = 0.10814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19097123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55220200
  PAW double counting   =      1724.91356517    -1725.86352275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.55229259
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780904 eV

  energy without entropy =      -28.21780904  energy(sigma->0) =      -28.21780904


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.02: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.1685739E-06  (-0.1782094E-06)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5206046 magnetization       3.3876473

 Broyden mixing:
  rms(total) = 0.49106E-03    rms(broyden)= 0.49004E-03
  rms(prec ) = 0.76015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.3231  1.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19538052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55220752
  PAW double counting   =      1724.93267515    -1725.88421866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54630305
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780920 eV

  energy without entropy =      -28.21780920  energy(sigma->0) =      -28.21780920


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :     2
 total energy-change (2. order) :-0.1800800E-08  ( 0.0000000E+00)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5206825 magnetization       3.3876355

 Broyden mixing:
  rms(total) = 0.22664E-03    rms(broyden)= 0.22643E-03
  rms(prec ) = 0.31470E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1474
  2.4487  0.6609  0.3325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19674872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55221988
  PAW double counting   =      1724.95877582    -1725.91122427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54404229
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780921 eV

  energy without entropy =      -28.21780921  energy(sigma->0) =      -28.21780921


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :     3
 total energy-change (2. order) :-0.1669032E-06  (-0.1274070E-07)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5207293 magnetization       3.3876295

 Broyden mixing:
  rms(total) = 0.63680E-04    rms(broyden)= 0.63065E-04
  rms(prec ) = 0.79797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1233
  2.5622  0.3344  0.9461  0.6506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19709240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55213175
  PAW double counting   =      1724.97743098    -1725.93054183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54294824
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780937 eV

  energy without entropy =      -28.21780937  energy(sigma->0) =      -28.21780937


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :     2
 total energy-change (2. order) :-0.2182560E-07  (-0.1085407E-07)
 number of electron      28.0000000 magnetization       4.0000000
 augmentation part        9.5207293 magnetization       3.3876295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.87066467
  Ewald energy   TEWEN  =     -1587.59559378
  -Hartree energ DENC   =      -613.19647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.55211180
  PAW double counting   =      1724.97665709    -1725.92964498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.54367088
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21780939 eV

  energy without entropy =      -28.21780939  energy(sigma->0) =      -28.21780939


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4599       2 -46.7699       3 -72.8752       4 -72.8752
 
 
 
 E-fermi :   2.3711     XC(G=0): -11.2338     alpha+bet :-10.4163


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3310      1.00000
      2     -15.8761      1.00000
      3      -6.0693      1.00000
      4      -2.4940      1.00000
      5      -2.3544      1.00000
      6      -1.2369      1.00000
      7      -0.9920      1.00000
      8      -0.9003      1.00000
      9      -0.4875      1.00000
     10      -0.3529      1.00000
     11      -0.2775      1.00000
     12      -0.1964      1.00000
     13       0.2585      1.00000
     14       0.3621      1.00000
     15       0.6851      1.00000
     16       2.0828      1.00000
     17       3.8356      0.00000
     18       5.9699      0.00000
     19       7.0882      0.00000
     20      10.6540      0.00000
     21      10.8835      0.00000
     22      16.2386      0.00000
     23      17.3962      0.00000
     24      18.1778      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5401      1.00000
      2     -16.1744      1.00000
      3      -5.7841      1.00000
      4      -1.7385      1.00000
      5      -1.4691      1.00000
      6      -0.9865      1.00000
      7      -0.6526      1.00000
      8      -0.2253      1.00000
      9       0.1981      1.00000
     10       0.4327      1.00000
     11       1.7850      1.00000
     12       1.7909      1.00000
     13       5.0361      0.00000
     14       6.4355      0.00000
     15       7.1966      0.00000
     16       7.2242      0.00000
     17       7.4633      0.00000
     18       8.7606      0.00000
     19       9.0055      0.00000
     20      10.6236      0.00000
     21      11.3567      0.00000
     22      16.8826      0.00000
     23      17.7081      0.00000
     24      18.5445      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.185  -0.006   0.113  -0.014   0.081   0.154  -0.016  -0.024
 -0.006  -9.179  -0.123   0.073  -0.184  -0.016   0.173   0.022
  0.113  -0.123  -8.946  -0.390   0.321  -0.024   0.022   0.130
 -0.014   0.073  -0.390  -8.654   0.186  -0.003  -0.009   0.061
  0.081  -0.184   0.321   0.186  -8.621  -0.018   0.044  -0.064
  0.154  -0.016  -0.024  -0.003  -0.018   0.554  -0.005   0.010
 -0.016   0.173   0.022  -0.009   0.044  -0.005   0.560  -0.013
 -0.024   0.022   0.130   0.061  -0.064   0.010  -0.013   0.584
 -0.003  -0.009   0.061   0.047  -0.081  -0.003   0.009  -0.043
 -0.018   0.044  -0.064  -0.081   0.003   0.008  -0.016   0.031
  0.011  -0.019   0.044  -0.068  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -2.967   0.337  -0.181   0.119  -0.294  -1.120  -0.080   0.025
  0.337  -3.360   0.404  -0.146   0.460  -0.080  -1.028  -0.069
 -0.181   0.404  -4.247   1.019  -0.861   0.025  -0.069  -0.881
  0.119  -0.146   1.019  -5.636  -1.228  -0.026   0.029  -0.183
 -0.294   0.460  -0.861  -1.228  -5.986   0.047  -0.067   0.143
 -1.120  -0.080   0.025  -0.026   0.047   1.189   0.030  -0.020
 -0.080  -1.028  -0.069   0.029  -0.067   0.030   1.154   0.041
  0.025  -0.069  -0.881  -0.183   0.143  -0.020   0.041   1.063
 -0.026   0.029  -0.183  -0.674   0.164   0.011  -0.014   0.102
  0.047  -0.067   0.143   0.164  -0.649  -0.031   0.050  -0.090
  0.006  -0.011   0.034  -0.056  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.951  -0.042   0.046  -0.008   0.074  -0.363  -0.159   0.048  -0.041   0.043  -0.054   0.022   0.000   0.000   0.000   0.000
 -0.042   1.001  -0.082   0.012  -0.127  -0.159  -0.178  -0.089   0.067  -0.071   0.094  -0.038   0.000   0.000   0.000   0.000
  0.046  -0.082   1.182  -0.202   0.189   0.047  -0.088  -0.010  -0.447   0.161  -0.363   0.045   0.000   0.000   0.000   0.000
 -0.008   0.012  -0.202   1.681   0.516  -0.036   0.059  -0.436   0.568   0.376   0.675  -0.193   0.000   0.000   0.000   0.000
  0.074  -0.127   0.189   0.516   1.865   0.048  -0.079   0.174   0.357   0.314   0.158  -0.147   0.000   0.000   0.000   0.000
 -0.363  -0.159   0.047  -0.036   0.048   0.199   0.042   0.023  -0.027   0.008   0.004  -0.016   0.000   0.000   0.000   0.000
 -0.159  -0.178  -0.088   0.059  -0.079   0.042   0.150  -0.039   0.047  -0.014  -0.006   0.027   0.000   0.000   0.000   0.000
  0.048  -0.089  -0.010  -0.436   0.174   0.023  -0.039   0.337  -0.188  -0.009   0.168  -0.125   0.000   0.000   0.000   0.000
 -0.041   0.067  -0.447   0.568   0.357  -0.027   0.047  -0.188   0.503   0.008   0.049   0.061   0.000   0.000   0.000   0.000
  0.043  -0.071   0.161   0.376   0.314   0.008  -0.014  -0.009   0.008   0.209   0.347  -0.146   0.000   0.000   0.000   0.000
 -0.054   0.094  -0.363   0.675   0.158   0.004  -0.006   0.168   0.049   0.347   2.099  -0.644   0.000   0.000   0.000   0.000
  0.022  -0.038   0.045  -0.193  -0.147  -0.016   0.027  -0.125   0.061  -0.146  -0.644   0.308   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.023  -0.030   0.017  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.030   0.252  -0.141   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.141   0.088  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.911   0.027  -0.064   0.026  -0.080  -0.389  -0.115  -0.001  -0.002   0.000   0.029   0.008   0.000   0.000   0.000   0.000
  0.027   0.879   0.110  -0.045   0.139  -0.115  -0.255  -0.002   0.002   0.001  -0.050  -0.013   0.000   0.000   0.000   0.000
 -0.064   0.110   0.616   0.264  -0.226   0.000  -0.005  -0.319  -0.088   0.071   0.026  -0.013   0.000   0.000   0.000   0.000
  0.026  -0.045   0.264   0.286  -0.286  -0.005   0.005  -0.096  -0.252   0.029  -0.042   0.033   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.286   0.200   0.001   0.001   0.062   0.043  -0.263  -0.003   0.015   0.000   0.000   0.000   0.000
 -0.389  -0.115   0.000  -0.005   0.001   0.176   0.083  -0.010   0.009  -0.011   0.011  -0.004   0.000   0.000   0.000   0.000
 -0.115  -0.255  -0.005   0.005   0.001   0.083   0.079   0.021  -0.014   0.017  -0.019   0.006   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.319  -0.096   0.062  -0.010   0.021   0.076   0.125  -0.063   0.132  -0.006   0.000   0.000   0.000   0.000
 -0.002   0.002  -0.088  -0.252   0.043   0.009  -0.014   0.125  -0.077  -0.101  -0.170   0.034   0.000   0.000   0.000   0.000
  0.000   0.001   0.071   0.029  -0.263  -0.011   0.017  -0.063  -0.101  -0.031   0.030   0.030   0.000   0.000   0.000   0.000
  0.029  -0.050   0.026  -0.042  -0.003   0.011  -0.019   0.132  -0.170   0.030  -0.008   0.181   0.000   0.000   0.000   0.000
  0.008  -0.013  -0.013   0.033   0.015  -0.004   0.006  -0.006   0.034   0.030   0.181  -0.107   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.311   6.157   7.206
  2        0.777   0.774   6.616   8.167
  3        1.519   3.626   0.000   5.146
  4        1.519   3.626   0.000   5.146
------------------------------------------------
tot        4.554   8.338  12.773  25.665
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.019   3.006
  2       -0.006   0.013   1.396   1.404
  3       -0.011  -0.180   0.000  -0.191
  4       -0.011  -0.180   0.000  -0.191
------------------------------------------------
tot       -0.057  -0.331   4.415   4.027
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   138.87066   138.87066   138.87066
  Ewald    -186.73253 -1209.87265  -190.99056    55.69063   -96.84961     3.65782
  Hartree   394.47791  -140.85062   359.56857    24.63512   -42.84208    29.98979
  E(xc)    -141.48898  -141.22468  -140.47178     0.09068    -0.15770    -0.87385
  Local    -607.45165   926.97208  -551.10312   -77.01833   133.94008   -48.40761
  n-local  -101.35405   -97.22098  -103.31013    -0.64800     1.13045     1.68037
  augment    94.36207    92.64510    88.33243    -0.63803     1.10593     5.17993
  Kinetic   409.11848   430.51742   398.80251    -2.13435     3.71188     8.86214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19816    -0.16366    -0.30134    -0.02236     0.03889     0.08863
  in kB      -7.18915    -5.93758   -10.93214    -0.81125     1.41082     3.21551
  external pressure =       -8.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.16
      direct lattice vectors                 reciprocal lattice vectors
    -2.003792049  0.000000105 -1.152224828    -0.383891210  0.162743954 -0.200275001
     0.695667285  3.005323221  1.108663720    -0.017692376  0.325487928  0.030768194
     3.099978014  0.678117886 -5.391060899     0.078410186  0.032153047 -0.136360283

  length of vectors
     2.311450763  3.277965204  6.255657053     0.462566894  0.327417307  0.160549377


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E-13 0.191E-14 -.274E-13   0.284E-13 0.711E-14 0.853E-13   0.371E-21 0.926E-22 -.106E-21   -.610E-13 -.568E-14 0.115E-12
   -.103E-11 -.142E-12 0.164E-11   0.000E+00 0.000E+00 0.000E+00   0.424E-21 -.847E-21 0.424E-21   0.311E-13 0.141E-13 -.571E-13
   -.105E+03 -.409E+02 0.182E+03   0.104E+03 0.418E+02 -.181E+03   0.302E+00 -.931E+00 -.525E+00   -.450E-04 -.128E-03 0.782E-04
   0.105E+03 0.409E+02 -.182E+03   -.104E+03 -.418E+02 0.181E+03   -.302E+00 0.931E+00 0.525E+00   0.450E-04 0.128E-03 -.782E-04
 -----------------------------------------------------------------------------------------------
   -.310E-11 -.495E-11 0.369E-11   0.000E+00 0.000E+00 0.284E-13   0.555E-16 -.111E-15 0.000E+00   0.251E-13 0.227E-13 -.295E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      0.54809      0.33906     -3.27164        -0.000000      0.000000      0.000000
      2.16303      0.51407     -3.76164        -0.060321     -0.006294      0.104902
     -0.37117      3.16938     -1.67298         0.060321      0.006294     -0.104902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21780939 eV

  energy  without entropy=      -28.21780939  energy(sigma->0) =      -28.21780939
 
 d Force =-0.8328334E-05[-0.849E-05,-0.817E-05]  d Energy = 0.3052119E-05-0.114E-04
 d Force = 0.1408577E-01[ 0.141E-01, 0.141E-01]  d Ewald  =-0.1589974E-01 0.300E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.00: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    1.81: real time    1.82


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4033861E-02  (-0.4405100E-01)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.4916225 magnetization       3.3797954

 Broyden mixing:
  rms(total) = 0.46152E-01    rms(broyden)= 0.46049E-01
  rms(prec ) = 0.70603E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -615.00553866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.70647346
  PAW double counting   =      1724.97472382    -1725.92769749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -83.07571037
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.22184323 eV

  energy without entropy =      -28.22184323  energy(sigma->0) =      -28.22184323


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.2246630E-02  (-0.1401226E-02)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.5324284 magnetization       3.3819930

 Broyden mixing:
  rms(total) = 0.33492E-01    rms(broyden)= 0.33445E-01
  rms(prec ) = 0.54165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -613.40750916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.61624684
  PAW double counting   =      1725.00478885    -1725.82624993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.71277921
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21959660 eV

  energy without entropy =      -28.21959660  energy(sigma->0) =      -28.21959660


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    93
 total energy-change (2. order) : 0.7257561E-03  (-0.2972984E-03)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.5113882 magnetization       3.3804380

 Broyden mixing:
  rms(total) = 0.20365E-01    rms(broyden)= 0.20321E-01
  rms(prec ) = 0.33816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  0.4246  1.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -613.36663627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.60659963
  PAW double counting   =      1726.01193592    -1726.92040303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.65627310
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21887085 eV

  energy without entropy =      -28.21887085  energy(sigma->0) =      -28.21887085


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.5729918E-03  (-0.4833506E-04)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.5202290 magnetization       3.3813565

 Broyden mixing:
  rms(total) = 0.71994E-02    rms(broyden)= 0.71881E-02
  rms(prec ) = 0.96616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9404
  0.3931  0.7075  1.7207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -613.05961996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59663771
  PAW double counting   =      1726.92060135    -1727.84839259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.93343037
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21829786 eV

  energy without entropy =      -28.21829786  energy(sigma->0) =      -28.21829786


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.18: real time    0.18

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.5515349E-04  (-0.8320028E-05)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.5202934 magnetization       3.3811833

 Broyden mixing:
  rms(total) = 0.35223E-02    rms(broyden)= 0.35212E-02
  rms(prec ) = 0.48028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1499
  2.3619  0.3868  0.6603  1.1905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -613.00980127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59125242
  PAW double counting   =      1727.61872177    -1728.57065980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.95366184
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21824270 eV

  energy without entropy =      -28.21824270  energy(sigma->0) =      -28.21824270


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.8022955E-05  (-0.4322165E-05)
 number of electron      28.0000002 magnetization       4.0000000
 augmentation part        9.5202934 magnetization       3.3811833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.36252525
  Ewald energy   TEWEN  =     -1588.90475872
  -Hartree energ DENC   =      -613.00105044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.59232244
  PAW double counting   =      1728.27763517    -1729.24826595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -84.94478189
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21823468 eV

  energy without entropy =      -28.21823468  energy(sigma->0) =      -28.21823468


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4137       2 -46.7479       3 -72.8478       4 -72.8478
 
 
 
 E-fermi :   2.3108     XC(G=0): -11.2527     alpha+bet :-10.4532


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3287      1.00000
      2     -15.8426      1.00000
      3      -6.0813      1.00000
      4      -2.5568      1.00000
      5      -2.3281      1.00000
      6      -1.1795      1.00000
      7      -0.9666      1.00000
      8      -0.8464      1.00000
      9      -0.4310      1.00000
     10      -0.3414      1.00000
     11      -0.2550      1.00000
     12      -0.1546      1.00000
     13       0.2921      1.00000
     14       0.4068      1.00000
     15       0.7244      1.00000
     16       2.0721      1.00000
     17       3.8921      0.00000
     18       6.0139      0.00000
     19       7.1810      0.00000
     20      10.6928      0.00000
     21      10.9593      0.00000
     22      16.3517      0.00000
     23      17.4615      0.00000
     24      18.3016      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5324      1.00000
      2     -16.1357      1.00000
      3      -5.7987      1.00000
      4      -1.8174      1.00000
      5      -1.4491      1.00000
      6      -0.9314      1.00000
      7      -0.6240      1.00000
      8      -0.2101      1.00000
      9       0.2580      1.00000
     10       0.4988      1.00000
     11       1.7835      1.00000
     12       1.8303      1.00000
     13       5.0723      0.00000
     14       6.4346      0.00000
     15       7.2419      0.00000
     16       7.2869      0.00000
     17       7.5148      0.00000
     18       8.7969      0.00000
     19       9.0600      0.00000
     20      10.6656      0.00000
     21      11.4302      0.00000
     22      16.9905      0.00000
     23      17.7847      0.00000
     24      18.6696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.157  -0.003   0.113  -0.013   0.082   0.146  -0.017  -0.025
 -0.003  -9.153  -0.123   0.073  -0.185  -0.017   0.165   0.022
  0.113  -0.123  -8.918  -0.391   0.322  -0.025   0.022   0.121
 -0.013   0.073  -0.391  -8.623   0.188  -0.003  -0.009   0.061
  0.082  -0.185   0.322   0.188  -8.591  -0.018   0.044  -0.064
  0.146  -0.017  -0.025  -0.003  -0.018   0.556  -0.005   0.010
 -0.017   0.165   0.022  -0.009   0.044  -0.005   0.562  -0.013
 -0.025   0.022   0.121   0.061  -0.064   0.010  -0.013   0.586
 -0.003  -0.009   0.061   0.038  -0.081  -0.003   0.009  -0.043
 -0.018   0.044  -0.064  -0.081  -0.006   0.008  -0.016   0.031
  0.011  -0.019   0.044  -0.068  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -2.937   0.336  -0.181   0.118  -0.295  -1.129  -0.079   0.025
  0.336  -3.328   0.404  -0.145   0.462  -0.079  -1.037  -0.069
 -0.181   0.404  -4.217   1.018  -0.862   0.025  -0.069  -0.890
  0.118  -0.145   1.018  -5.603  -1.226  -0.026   0.029  -0.183
 -0.295   0.462  -0.862  -1.226  -5.955   0.047  -0.067   0.143
 -1.129  -0.079   0.025  -0.026   0.047   1.191   0.030  -0.020
 -0.079  -1.037  -0.069   0.029  -0.067   0.030   1.157   0.041
  0.025  -0.069  -0.890  -0.183   0.143  -0.020   0.041   1.065
 -0.026   0.029  -0.183  -0.683   0.163   0.010  -0.014   0.102
  0.047  -0.067   0.143   0.163  -0.657  -0.031   0.051  -0.090
  0.006  -0.011   0.035  -0.056  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  0.952  -0.042   0.046  -0.007   0.074  -0.362  -0.157   0.048  -0.041   0.043  -0.054   0.022   0.000   0.000   0.000   0.000
 -0.042   1.001  -0.082   0.012  -0.128  -0.157  -0.179  -0.089   0.067  -0.072   0.094  -0.039   0.000   0.000   0.000   0.000
  0.046  -0.082   1.182  -0.201   0.190   0.048  -0.088  -0.010  -0.445   0.162  -0.362   0.046   0.000   0.000   0.000   0.000
 -0.007   0.012  -0.201   1.678   0.514  -0.036   0.059  -0.434   0.563   0.372   0.672  -0.194   0.000   0.000   0.000   0.000
  0.074  -0.128   0.190   0.514   1.864   0.048  -0.080   0.175   0.353   0.311   0.155  -0.146   0.000   0.000   0.000   0.000
 -0.362  -0.157   0.048  -0.036   0.048   0.197   0.042   0.023  -0.027   0.008   0.002  -0.015   0.000   0.000   0.000   0.000
 -0.157  -0.179  -0.088   0.059  -0.080   0.042   0.149  -0.039   0.047  -0.013  -0.004   0.027   0.000   0.000   0.000   0.000
  0.048  -0.089  -0.010  -0.434   0.175   0.023  -0.039   0.334  -0.187  -0.009   0.165  -0.124   0.000   0.000   0.000   0.000
 -0.041   0.067  -0.445   0.563   0.353  -0.027   0.047  -0.187   0.498   0.007   0.049   0.061   0.000   0.000   0.000   0.000
  0.043  -0.072   0.162   0.372   0.311   0.008  -0.013  -0.009   0.007   0.206   0.342  -0.144   0.000   0.000   0.000   0.000
 -0.054   0.094  -0.362   0.672   0.155   0.002  -0.004   0.165   0.049   0.342   2.101  -0.643   0.000   0.000   0.000   0.000
  0.022  -0.039   0.046  -0.194  -0.146  -0.015   0.027  -0.124   0.061  -0.144  -0.643   0.309   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.022  -0.030   0.017  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.030   0.251  -0.140   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.140   0.088  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.912   0.027  -0.064   0.026  -0.080  -0.388  -0.113  -0.001  -0.002   0.000   0.029   0.008   0.000   0.000   0.000   0.000
  0.027   0.880   0.110  -0.045   0.139  -0.113  -0.256  -0.002   0.002   0.001  -0.050  -0.014   0.000   0.000   0.000   0.000
 -0.064   0.110   0.616   0.264  -0.226   0.001  -0.005  -0.318  -0.088   0.071   0.027  -0.013   0.000   0.000   0.000   0.000
  0.026  -0.045   0.264   0.286  -0.286  -0.005   0.005  -0.096  -0.251   0.029  -0.042   0.032   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.286   0.200   0.001   0.001   0.062   0.043  -0.262  -0.003   0.015   0.000   0.000   0.000   0.000
 -0.388  -0.113   0.001  -0.005   0.001   0.174   0.081  -0.010   0.009  -0.011   0.011  -0.004   0.000   0.000   0.000   0.000
 -0.113  -0.256  -0.005   0.005   0.001   0.081   0.079   0.021  -0.015   0.017  -0.018   0.007   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.318  -0.096   0.062  -0.010   0.021   0.075   0.124  -0.063   0.131  -0.006   0.000   0.000   0.000   0.000
 -0.002   0.002  -0.088  -0.251   0.043   0.009  -0.015   0.124  -0.076  -0.100  -0.169   0.034   0.000   0.000   0.000   0.000
  0.000   0.001   0.071   0.029  -0.262  -0.011   0.017  -0.063  -0.100  -0.030   0.030   0.029   0.000   0.000   0.000   0.000
  0.029  -0.050   0.027  -0.042  -0.003   0.011  -0.018   0.131  -0.169   0.030  -0.007   0.182   0.000   0.000   0.000   0.000
  0.008  -0.014  -0.013   0.032   0.015  -0.004   0.007  -0.006   0.034   0.029   0.182  -0.106   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.310   6.155   7.203
  2        0.782   0.784   6.630   8.196
  3        1.520   3.629   0.000   5.149
  4        1.520   3.629   0.000   5.149
------------------------------------------------
tot        4.559   8.351  12.785  25.696
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.021   3.008
  2       -0.006   0.013   1.386   1.393
  3       -0.011  -0.177   0.000  -0.188
  4       -0.011  -0.177   0.000  -0.188
------------------------------------------------
tot       -0.056  -0.325   4.407   4.025
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   139.36253   139.36253   139.36253
  Ewald    -187.38256 -1206.60254  -194.91981    54.91917   -95.50799     6.47492
  Hartree   393.70249  -137.61248   356.90864    24.03660   -41.80123    31.60872
  E(xc)    -141.54154  -141.27393  -140.53630     0.08934    -0.15535    -0.86358
  Local    -606.21965   919.84173  -544.94076   -75.62721   131.52084   -52.64317
  n-local  -101.27200   -97.15214  -103.22765    -0.64055     1.11747     1.68003
  augment    94.27681    92.66954    88.31633    -0.63934     1.10813     5.12050
  Kinetic   409.10126   430.81910   399.20684    -2.10235     3.65613     8.50006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02728     0.05180     0.16985     0.03566    -0.06201    -0.12248
  in kB       0.99315     1.88586     6.18395     1.29818    -2.25761    -4.45929
  external pressure =        3.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.01
      direct lattice vectors                 reciprocal lattice vectors
    -2.006669025  0.000000105 -1.153879151    -0.383342196  0.163214748 -0.199985476
     0.697190401  2.996758177  1.109343709    -0.017669758  0.326429515  0.030728859
     3.093531606  0.673893148 -5.379850186     0.078576302  0.032304326 -0.136649170

  length of vectors
     2.314769464  3.270669273  6.242343934     0.462152014  0.328348461  0.160906185


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E-13 0.398E-17 -.339E-13   0.000E+00 -.142E-13 0.284E-13   0.424E-21 0.000E+00 0.424E-21   0.391E-12 0.172E-12 -.652E-12
   -.105E-11 -.141E-12 0.166E-11   0.000E+00 0.000E+00 -.568E-13   0.212E-21 0.000E+00 -.424E-21   -.327E-12 -.842E-13 0.559E-12
   -.106E+03 -.416E+02 0.185E+03   0.106E+03 0.425E+02 -.184E+03   0.358E+00 -.924E+00 -.623E+00   0.108E-01 0.649E-02 -.187E-01
   0.106E+03 0.416E+02 -.185E+03   -.106E+03 -.425E+02 0.184E+03   -.358E+00 0.924E+00 0.623E+00   -.108E-01 -.649E-02 0.187E-01
 -----------------------------------------------------------------------------------------------
   0.198E-11 -.764E-11 -.639E-11   0.000E+00 0.000E+00 0.284E-13   0.555E-16 -.222E-15 0.000E+00   -.183E-12 0.506E-13 0.360E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      0.54343      0.33695     -3.26686         0.000000      0.000000     -0.000000
      2.15581      0.51121     -3.74908         0.029797      0.022593     -0.051818
     -0.37175      3.15944     -1.67530        -0.029797     -0.022593      0.051818
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21823468 eV

  energy  without entropy=      -28.21823468  energy(sigma->0) =      -28.21823468
 
 d Force = 0.3372069E-03[-0.642E-03, 0.132E-02]  d Energy = 0.4252847E-03-0.881E-04
 d Force =-0.2281770E+01[-0.230E+01,-0.226E+01]  d Ewald  = 0.1309165E+01-0.359E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000425  1 .order   -0.000469   -0.002337    0.001399
  (g-gl).g = 0.372E-02      g.g   = 0.355E-02  gl.gl    = 0.675E-02
 g(Force)  = 0.142E-02   g(Stress)= 0.213E-02 ortho     =-0.118E-03
 gamma     =   0.55153
 trial     =   0.67139
 opt step  =   0.42004  (harmonic =   0.42004) maximal distance =0.00296225
 next E    =   -28.218541   (d E  =  -0.00073)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time    1.93: real time    1.93


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.7956894E-03  (-0.6225518E-02)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5313798 magnetization       3.3840690

 Broyden mixing:
  rms(total) = 0.17376E-01    rms(broyden)= 0.17337E-01
  rms(prec ) = 0.26717E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -612.31032420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.53363082
  PAW double counting   =      1728.31168380    -1729.28188355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.87980329
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21903839 eV

  energy without entropy =      -28.21903839  energy(sigma->0) =      -28.21903839


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.08: real time    0.08
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.20: real time    0.20

 eigenvalue-minimisations  :    94
 total energy-change (2. order) : 0.3119724E-03  (-0.1988717E-03)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5155472 magnetization       3.3831056

 Broyden mixing:
  rms(total) = 0.13122E-01    rms(broyden)= 0.13103E-01
  rms(prec ) = 0.21276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -612.91015339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.56695850
  PAW double counting   =      1728.32917957    -1729.34849272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.26387640
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21872642 eV

  energy without entropy =      -28.21872642  energy(sigma->0) =      -28.21872642


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :    67
 total energy-change (2. order) : 0.1245643E-03  (-0.4097296E-04)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5238320 magnetization       3.3837415

 Broyden mixing:
  rms(total) = 0.76208E-02    rms(broyden)= 0.76033E-02
  rms(prec ) = 0.12598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  0.4206  1.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -612.92332570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.57043725
  PAW double counting   =      1727.96452869    -1728.95016142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.28773870
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21860185 eV

  energy without entropy =      -28.21860185  energy(sigma->0) =      -28.21860185


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    52
 total energy-change (2. order) : 0.7684083E-04  (-0.9450016E-05)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5204833 magnetization       3.3833548

 Broyden mixing:
  rms(total) = 0.27996E-02    rms(broyden)= 0.27942E-02
  rms(prec ) = 0.38544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9334
  1.7209  0.6924  0.3868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -613.05216765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.57503727
  PAW double counting   =      1727.62623317    -1728.60237769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.17290814
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21852501 eV

  energy without entropy =      -28.21852501  energy(sigma->0) =      -28.21852501


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7980818E-05  (-0.1675477E-05)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5204269 magnetization       3.3834509

 Broyden mixing:
  rms(total) = 0.14419E-02    rms(broyden)= 0.14412E-02
  rms(prec ) = 0.20524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1525
  2.2850  0.3803  0.6552  1.2894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -613.06807858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.57669228
  PAW double counting   =      1727.40272524    -1728.37064322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.16687077
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21851703 eV

  energy without entropy =      -28.21851703  energy(sigma->0) =      -28.21851703


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.02: real time    0.02
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :    44
 total energy-change (2. order) : 0.2465652E-05  (-0.9521534E-06)
 number of electron      28.0000001 magnetization       4.0000000
 augmentation part        9.5204269 magnetization       3.3834509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       139.17794101
  Ewald energy   TEWEN  =     -1588.41842245
  -Hartree energ DENC   =      -613.06116265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.57573771
  PAW double counting   =      1727.12621544    -1728.08497495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -85.18198815
  atomic energy  EATOM  =      2053.64813947
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21851457 eV

  energy without entropy =      -28.21851457  energy(sigma->0) =      -28.21851457


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.4311       2 -46.7550       3 -72.8605       4 -72.8605
 
 
 
 E-fermi :   2.4155     XC(G=0): -11.2458     alpha+bet :-10.4394


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3307      1.00000
      2     -15.8565      1.00000
      3      -6.0771      1.00000
      4      -2.5338      1.00000
      5      -2.3382      1.00000
      6      -1.2011      1.00000
      7      -0.9753      1.00000
      8      -0.8679      1.00000
      9      -0.4518      1.00000
     10      -0.3445      1.00000
     11      -0.2648      1.00000
     12      -0.1698      1.00000
     13       0.2795      1.00000
     14       0.3901      1.00000
     15       0.7096      1.00000
     16       2.0746      1.00000
     17       3.8708      0.00000
     18       5.9971      0.00000
     19       7.1454      0.00000
     20      10.6775      0.00000
     21      10.9306      0.00000
     22      16.3095      0.00000
     23      17.4367      0.00000
     24      18.2547      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5364      1.00000
      2     -16.1515      1.00000
      3      -5.7937      1.00000
      4      -1.7886      1.00000
      5      -1.4575      1.00000
      6      -0.9533      1.00000
      7      -0.6359      1.00000
      8      -0.2153      1.00000
      9       0.2356      1.00000
     10       0.4742      1.00000
     11       1.7826      1.00000
     12       1.8155      1.00000
     13       5.0588      0.00000
     14       6.4358      0.00000
     15       7.2242      0.00000
     16       7.2631      0.00000
     17       7.4954      0.00000
     18       8.7832      0.00000
     19       9.0391      0.00000
     20      10.6491      0.00000
     21      11.4023      0.00000
     22      16.9504      0.00000
     23      17.7556      0.00000
     24      18.6220      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.167  -0.004   0.113  -0.013   0.081   0.149  -0.017  -0.025
 -0.004  -9.162  -0.122   0.073  -0.185  -0.017   0.168   0.022
  0.113  -0.122  -8.929  -0.391   0.322  -0.025   0.022   0.124
 -0.013   0.073  -0.391  -8.635   0.187  -0.003  -0.009   0.061
  0.081  -0.185   0.322   0.187  -8.602  -0.018   0.044  -0.064
  0.149  -0.017  -0.025  -0.003  -0.018   0.555  -0.005   0.010
 -0.017   0.168   0.022  -0.009   0.044  -0.005   0.561  -0.013
 -0.025   0.022   0.124   0.061  -0.064   0.010  -0.013   0.586
 -0.003  -0.009   0.061   0.042  -0.081  -0.003   0.009  -0.043
 -0.018   0.044  -0.064  -0.081  -0.002   0.008  -0.016   0.031
  0.011  -0.019   0.044  -0.068  -0.003  -0.002   0.003  -0.007
 -0.001   0.002  -0.005   0.008   0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -2.949   0.337  -0.181   0.118  -0.295  -1.126  -0.079   0.025
  0.337  -3.341   0.404  -0.145   0.462  -0.079  -1.033  -0.069
 -0.181   0.404  -4.228   1.018  -0.862   0.025  -0.069  -0.887
  0.118  -0.145   1.018  -5.615  -1.227  -0.026   0.029  -0.183
 -0.295   0.462  -0.862  -1.227  -5.967   0.047  -0.067   0.143
 -1.126  -0.079   0.025  -0.026   0.047   1.190   0.030  -0.020
 -0.079  -1.033  -0.069   0.029  -0.067   0.030   1.156   0.041
  0.025  -0.069  -0.887  -0.183   0.143  -0.020   0.041   1.064
 -0.026   0.029  -0.183  -0.680   0.164   0.010  -0.014   0.102
  0.047  -0.067   0.143   0.164  -0.654  -0.031   0.051  -0.090
  0.006  -0.011   0.034  -0.056  -0.006  -0.001   0.002  -0.006
 -0.001   0.002  -0.004   0.007   0.001   0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  0.952  -0.042   0.046  -0.007   0.074  -0.362  -0.158   0.048  -0.041   0.043  -0.054   0.022   0.000   0.000   0.000   0.000
 -0.042   1.001  -0.082   0.012  -0.128  -0.158  -0.178  -0.089   0.067  -0.072   0.094  -0.039   0.000   0.000   0.000   0.000
  0.046  -0.082   1.182  -0.202   0.189   0.047  -0.088  -0.010  -0.446   0.162  -0.362   0.046   0.000   0.000   0.000   0.000
 -0.007   0.012  -0.202   1.680   0.515  -0.036   0.059  -0.435   0.566   0.374   0.673  -0.193   0.000   0.000   0.000   0.000
  0.074  -0.128   0.189   0.515   1.864   0.048  -0.080   0.175   0.355   0.313   0.156  -0.145   0.000   0.000   0.000   0.000
 -0.362  -0.158   0.047  -0.036   0.048   0.198   0.042   0.023  -0.027   0.008   0.003  -0.015   0.000   0.000   0.000   0.000
 -0.158  -0.178  -0.088   0.059  -0.080   0.042   0.149  -0.039   0.047  -0.014  -0.005   0.027   0.000   0.000   0.000   0.000
  0.048  -0.089  -0.010  -0.435   0.175   0.023  -0.039   0.335  -0.188  -0.009   0.166  -0.125   0.000   0.000   0.000   0.000
 -0.041   0.067  -0.446   0.566   0.355  -0.027   0.047  -0.188   0.500   0.008   0.050   0.061   0.000   0.000   0.000   0.000
  0.043  -0.072   0.162   0.374   0.313   0.008  -0.014  -0.009   0.008   0.208   0.345  -0.145   0.000   0.000   0.000   0.000
 -0.054   0.094  -0.362   0.673   0.156   0.003  -0.005   0.166   0.050   0.345   2.100  -0.644   0.000   0.000   0.000   0.000
  0.022  -0.039   0.046  -0.193  -0.145  -0.015   0.027  -0.125   0.061  -0.145  -0.644   0.308   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.022  -0.030   0.017  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.030   0.251  -0.140   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.017  -0.140   0.088  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.027   0.015  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.015  -0.009   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.912   0.027  -0.064   0.026  -0.080  -0.388  -0.114  -0.001  -0.002   0.000   0.029   0.008   0.000   0.000   0.000   0.000
  0.027   0.880   0.110  -0.045   0.139  -0.114  -0.255  -0.002   0.002   0.001  -0.050  -0.013   0.000   0.000   0.000   0.000
 -0.064   0.110   0.616   0.264  -0.226   0.001  -0.005  -0.318  -0.088   0.071   0.026  -0.013   0.000   0.000   0.000   0.000
  0.026  -0.045   0.264   0.286  -0.286  -0.005   0.005  -0.096  -0.251   0.029  -0.042   0.033   0.000   0.000   0.000   0.000
 -0.080   0.139  -0.226  -0.286   0.200   0.001   0.001   0.062   0.042  -0.262  -0.003   0.015   0.000   0.000   0.000   0.000
 -0.388  -0.114   0.001  -0.005   0.001   0.175   0.082  -0.010   0.009  -0.011   0.011  -0.004   0.000   0.000   0.000   0.000
 -0.114  -0.255  -0.005   0.005   0.001   0.082   0.079   0.021  -0.014   0.017  -0.019   0.006   0.000   0.000   0.000   0.000
 -0.001  -0.002  -0.318  -0.096   0.062  -0.010   0.021   0.075   0.124  -0.063   0.131  -0.006   0.000   0.000   0.000   0.000
 -0.002   0.002  -0.088  -0.251   0.042   0.009  -0.014   0.124  -0.077  -0.101  -0.170   0.034   0.000   0.000   0.000   0.000
  0.000   0.001   0.071   0.029  -0.262  -0.011   0.017  -0.063  -0.101  -0.031   0.030   0.029   0.000   0.000   0.000   0.000
  0.029  -0.050   0.026  -0.042  -0.003   0.011  -0.019   0.131  -0.170   0.030  -0.007   0.182   0.000   0.000   0.000   0.000
  0.008  -0.013  -0.013   0.033   0.015  -0.004   0.006  -0.006   0.034   0.029   0.182  -0.107   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.018  -0.010  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.010   0.007   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.003  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.310   6.156   7.204
  2        0.780   0.780   6.625   8.185
  3        1.520   3.628   0.000   5.148
  4        1.520   3.628   0.000   5.148
------------------------------------------------
tot        4.557   8.347  12.780  25.684
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.020   3.007
  2       -0.006   0.013   1.390   1.397
  3       -0.011  -0.178   0.000  -0.189
  4       -0.011  -0.178   0.000  -0.189
------------------------------------------------
tot       -0.057  -0.327   4.410   4.026
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.13: real time    0.13
    STRESS:  cpu time    0.39: real time    0.39
    FORCOR:  cpu time    0.06: real time    0.06
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   139.17794   139.17794   139.17794
  Ewald    -187.14593 -1207.82815  -193.44449    55.20880   -96.01167     5.41079
  Hartree   393.98674  -138.83220   357.91816    24.26288   -42.19474    30.98567
  E(xc)    -141.52089  -141.25416  -140.51084     0.08998    -0.15648    -0.86771
  Local    -606.67047   922.52316  -547.26764   -76.15014   132.43024   -51.03149
  n-local  -101.30662   -97.18080  -103.26165    -0.64336     1.12230     1.67950
  augment    94.30769    92.65774    88.32043    -0.63983     1.10916     5.14352
  Kinetic   409.11686   430.72774   399.06707    -2.11588     3.67966     8.63354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05471    -0.00873    -0.00098     0.01240    -0.02157    -0.04616
  in kB      -1.98922    -0.31734    -0.03548     0.45089    -0.78413    -1.67841
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.07
      direct lattice vectors                 reciprocal lattice vectors
    -2.005591988  0.000000105 -1.153259832    -0.383547572  0.163038174 -0.200093716
     0.696620201  2.999964623  1.109089146    -0.017678276  0.326076369  0.030743673
     3.095944910  0.675474738 -5.384047075     0.078514028  0.032247560 -0.136540872

  length of vectors
     2.313527061  3.273399788  6.247327742     0.462306913  0.327999227  0.160772409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E-13 0.155E-14 -.339E-13   -.284E-13 -.142E-13 0.568E-13   -.212E-21 0.000E+00 0.212E-21   0.385E-13 -.190E-13 -.622E-13
   -.106E-11 -.151E-12 0.166E-11   0.000E+00 0.284E-13 -.568E-13   -.926E-22 -.827E-24 -.463E-22   -.246E-13 -.419E-13 0.811E-13
   -.106E+03 -.413E+02 0.184E+03   0.105E+03 0.423E+02 -.183E+03   0.338E+00 -.927E+00 -.587E+00   -.521E-02 -.265E-02 0.906E-02
   0.106E+03 0.413E+02 -.184E+03   -.105E+03 -.423E+02 0.183E+03   -.338E+00 0.927E+00 0.587E+00   0.521E-02 0.265E-02 -.906E-02
 -----------------------------------------------------------------------------------------------
   0.711E-12 -.499E-11 -.310E-11   -.284E-13 -.142E-13 0.568E-13   0.111E-15 0.000E+00 0.000E+00   0.114E-15 -.819E-13 0.111E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.54518      0.33774     -3.26865        -0.000000     -0.000000     -0.000000
      2.15851      0.51228     -3.75379        -0.001976      0.009987      0.003437
     -0.37154      3.16316     -1.67443         0.001976     -0.009987     -0.003437
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -28.21851457 eV

  energy  without entropy=      -28.21851457  energy(sigma->0) =      -28.21851457
 
 d Force = 0.1116515E-03[-0.178E-04, 0.241E-03]  d Energy = 0.2798883E-03-0.168E-03
 d Force = 0.8610446E+00[ 0.858E+00, 0.864E+00]  d Ewald  =-0.4863363E+00 0.135E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.84: real time    1.84
    4ORBIT:  cpu time    0.00: real time    0.00
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.738   0.310   6.156   7.204
  2        0.780   0.780   6.625   8.185
  3        1.520   3.628   0.000   5.148
  4        1.520   3.628   0.000   5.148
------------------------------------------------
tot        4.557   8.347  12.780  25.684
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.028   0.016   3.020   3.007
  2       -0.006   0.013   1.390   1.397
  3       -0.011  -0.178   0.000  -0.189
  4       -0.011  -0.178   0.000  -0.189
------------------------------------------------
tot       -0.057  -0.327   4.410   4.026
 

 total amount of memory used by VASP on root node    37462. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       3522. kBytes
   fftplans  :        625. kBytes
   grid      :       3115. kBytes
   one-center:        124. kBytes
   wavefun   :         76. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       81.640
                            User time (sec):       74.738
                          System time (sec):        6.902
                         Elapsed time (sec):       82.845
  
                   Maximum memory used (kb):       50848.
                   Average memory used (kb):           0.
  
                          Minor page faults:        11202
                          Major page faults:           54
                 Voluntary context switches:           56
