 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.20  09:05:27
 running on    1 nodes
 each image running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Fe 03Mar1998                   
 POTCAR:   PAW_GGA Fe 03Mar1998                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = 91                                                                  
   EATOM  =   595.5622 eV,   43.7726 Ry                                         
                                                                                
   TITEL  = PAW_GGA Fe 03Mar1998                                                
   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  =  267.907; ENMIN  =  200.930 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    core radius for depl-charge                             
   QCUT   =   -4.437; QGAM   =    8.875    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
 
 PAW_GGA Fe 03Mar1998                   :
 energy of atom  1       EATOM= -595.5622
 kinetic energy error for atom=    0.0239 (will be added to EATOM!!)
 
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 CHAIN: Running the NEB
 NEB:          SPRING     -5.000000
 NEB:          LCLIMB      T
 NEB:     LTANGENTOLD      F
 NEB:           LDNEB      F
 NEB:        LDNEBORG      F
 NEB:          EFIRST      0.000000
 NEB:           ELAST      0.000000
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 
 POSCAR: Fe3                                     
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.250  0.250-   2 2.32   3 2.32   2 2.32   3 2.32
   2  0.500  0.961  0.539-   3 2.14   1 2.32   1 2.32   3 2.57   3 2.57   3 2.93
   3  0.500  0.539  0.961-   2 2.14   1 2.32   1 2.32   2 2.57   2 2.57   2 2.93
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5850510000
  
  Lattice vectors:
  
 A1 = (   3.5850510000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5850510000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5850510000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10886
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.13, 11.13, 11.13 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.26, 22.26, 22.26 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 SYSTEM =  unknown system                          
 POSCAR =  Fe3                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  334.9 eV  24.61 Ry    4.96 a.u.   5.35  5.35  5.35*2*pi/ulx,y,z
   ENINI  =  334.9     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    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=  -0.294E-27a.u.
   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
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      24.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      15.36       103.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.317194  2.489137 23.606126  1.735001
  Thomas-Fermi vector in A             =   2.447253
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     7    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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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            4
 reciprocal 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.25000000  0.25000000
   0.50000000  0.96072100  0.53927900
   0.50000000  0.53927900  0.96072100
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.89626275  0.89626275
   1.79252550  3.44423378  1.93334272
   1.79252550  1.93334272  3.44423378
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     619

 maximum and minimum number of plane-waves per node :     619    619

 maximum number of plane-waves:     619
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 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  22

 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  40270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      172. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        10395 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.02: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.67: real time    0.50
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time    0.90: real time    0.24
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    0.81

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1366869E+03  (-0.8012381E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -456.74791899
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.13194114
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.02375753
  eigenvalues    EBANDS =       229.63701911
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       136.68689435 eV

  energy without entropy =      136.66313683  energy(sigma->0) =      136.67897518


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




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


     EDDAV:  cpu time    0.95: real time    0.24
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.24

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1532862E+03  (-0.1474575E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -456.74791899
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.13194114
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.01229411
  eigenvalues    EBANDS =        76.36232799
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -16.59926018 eV

  energy without entropy =      -16.61155429  energy(sigma->0) =      -16.60335822


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




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


     EDDAV:  cpu time    1.12: real time    0.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    0.28

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9876906E+01  (-0.9588145E+01)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -456.74791899
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.13194114
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.10876994
  eigenvalues    EBANDS =        66.60648577
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -26.47616644 eV

  energy without entropy =      -26.36739651  energy(sigma->0) =      -26.43990980


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




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


     EDDAV:  cpu time    0.52: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.53: real time    0.13

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1788431E+00  (-0.1787858E+00)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -456.74791899
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.13194114
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.10933960
  eigenvalues    EBANDS =        66.42821237
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -26.65500951 eV

  energy without entropy =      -26.54566991  energy(sigma->0) =      -26.61856298


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




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


     EDDAV:  cpu time    0.70: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.24

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5855930E-02  (-0.5855881E-02)
 number of electron   24.0000011 magnetization 
 augmentation part    11.8826669 magnetization 

 Broyden mixing:
  rms(total) = 0.10862E+01    rms(broyden)= 0.10852E+01
  rms(prec ) = 0.26119E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -456.74791899
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.13194114
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =        -0.10933717
  eigenvalues    EBANDS =        66.42235401
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -26.66086544 eV

  energy without entropy =      -26.55152826  energy(sigma->0) =      -26.62441971


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8639969E+01  (-0.1036730E+02)
 number of electron   24.0000006 magnetization 
 augmentation part    13.7503388 magnetization 

 Broyden mixing:
  rms(total) = 0.42788E+01    rms(broyden)= 0.42776E+01
  rms(prec ) = 0.13227E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1503
  0.1503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -425.26763548
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.66070330
  PAW double counting   =      1447.83025958    -1465.37240339
  entropy T*S    EENTRO =        -0.11033851
  eigenvalues    EBANDS =        21.99399437
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -35.30083487 eV

  energy without entropy =      -35.19049636  energy(sigma->0) =      -35.26405537


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9198159E+01  (-0.8235223E+01)
 number of electron   24.0000008 magnetization 
 augmentation part    12.9387270 magnetization 

 Broyden mixing:
  rms(total) = 0.16655E+01    rms(broyden)= 0.16602E+01
  rms(prec ) = 0.50389E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  0.0905  0.7811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -428.19338284
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.79575614
  PAW double counting   =      1456.50194220    -1475.05310295
  entropy T*S    EENTRO =         0.02512352
  eigenvalues    EBANDS =        34.85640300
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -26.10267569 eV

  energy without entropy =      -26.12779920  energy(sigma->0) =      -26.11105019


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




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


    POTLOK:  cpu time    0.31: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1360987E+01  (-0.6344409E+00)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7172772 magnetization 

 Broyden mixing:
  rms(total) = 0.59590E+00    rms(broyden)= 0.58496E+00
  rms(prec ) = 0.14060E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  0.9186  0.0896  0.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -434.41253859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11714172
  PAW double counting   =      1492.11367243    -1513.39502017
  entropy T*S    EENTRO =        -0.09847475
  eigenvalues    EBANDS =        44.96894557
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.74168853 eV

  energy without entropy =      -24.64321378  energy(sigma->0) =      -24.70886362


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




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


    POTLOK:  cpu time    0.37: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    0.51

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1056652E+00  (-0.2679995E+00)
 number of electron   24.0000008 magnetization 
 augmentation part    12.6665158 magnetization 

 Broyden mixing:
  rms(total) = 0.65076E+00    rms(broyden)= 0.64335E+00
  rms(prec ) = 0.18320E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5421
  1.3157  0.5432  0.0889  0.2206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -433.43291060
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.08287805
  PAW double counting   =      1502.21922046    -1523.64701499
  entropy T*S    EENTRO =        -0.01366021
  eigenvalues    EBANDS =        44.19087874
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.63602330 eV

  energy without entropy =      -24.62236308  energy(sigma->0) =      -24.63146989


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




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


    POTLOK:  cpu time    0.44: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.51

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5090163E-01  (-0.4477784E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8275574 magnetization 

 Broyden mixing:
  rms(total) = 0.72134E+00    rms(broyden)= 0.71099E+00
  rms(prec ) = 0.19343E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4958
  0.9132  0.6498  0.6498  0.0887  0.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -431.16967824
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00094186
  PAW double counting   =      1524.20648286    -1545.82616400
  entropy T*S    EENTRO =        -0.01465738
  eigenvalues    EBANDS =        42.15156473
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.68692492 eV

  energy without entropy =      -24.67226754  energy(sigma->0) =      -24.68203913


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1059479E+00  (-0.3011010E+00)
 number of electron   24.0000008 magnetization 
 augmentation part    12.7408507 magnetization 

 Broyden mixing:
  rms(total) = 0.37683E+00    rms(broyden)= 0.36277E+00
  rms(prec ) = 0.10069E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.1065  1.5840  0.6647  0.0886  0.3479  0.1582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -431.32297524
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00626175
  PAW double counting   =      1523.94041760    -1545.64999095
  entropy T*S    EENTRO =        -0.06995435
  eigenvalues    EBANDS =        42.55067896
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.58097698 eV

  energy without entropy =      -24.51102263  energy(sigma->0) =      -24.55765886


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6270778E-01  (-0.2768093E+00)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8566014 magnetization 

 Broyden mixing:
  rms(total) = 0.55694E+00    rms(broyden)= 0.54820E+00
  rms(prec ) = 0.14501E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.0020  1.7283  0.6602  0.0886  0.4074  0.1536  0.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.22000426
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.98147911
  PAW double counting   =      1544.96930290    -1566.86731028
  entropy T*S    EENTRO =        -0.02123142
  eigenvalues    EBANDS =        41.54949394
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.64368476 eV

  energy without entropy =      -24.62245334  energy(sigma->0) =      -24.63660762


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8758038E-01  (-0.1331665E+00)
 number of electron   24.0000007 magnetization 
 augmentation part    12.7839636 magnetization 

 Broyden mixing:
  rms(total) = 0.13194E+00    rms(broyden)= 0.10695E+00
  rms(prec ) = 0.25125E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9658
  2.4128  2.4128  1.2257  0.6597  0.0886  0.4737  0.1549  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.58792949
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00178434
  PAW double counting   =      1545.64247573    -1567.71895627
  entropy T*S    EENTRO =        -0.10695878
  eigenvalues    EBANDS =        42.24889484
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.55610437 eV

  energy without entropy =      -24.44914559  energy(sigma->0) =      -24.52045145


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1254671E-01  (-0.1000088E+00)
 number of electron   24.0000003 magnetization 
 augmentation part    12.8331625 magnetization 

 Broyden mixing:
  rms(total) = 0.42198E+00    rms(broyden)= 0.41704E+00
  rms(prec ) = 0.11154E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8759
  2.5337  1.8571  0.9125  0.9125  0.6892  0.0886  0.4416  0.1548  0.2928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.53335440
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00023996
  PAW double counting   =      1547.72233905    -1569.67542771
  entropy T*S    EENTRO =        -0.06235418
  eigenvalues    EBANDS =        42.01532094
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.56865109 eV

  energy without entropy =      -24.50629691  energy(sigma->0) =      -24.54786636


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3949148E-01  (-0.6547466E-01)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7888939 magnetization 

 Broyden mixing:
  rms(total) = 0.10860E+00    rms(broyden)= 0.92471E-01
  rms(prec ) = 0.24602E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  2.4828  1.8644  0.9957  0.9957  0.6688  0.0886  0.4422  0.1547  0.3001  0.2330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.52892745
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00397163
  PAW double counting   =      1548.63882270    -1570.68718647
  entropy T*S    EENTRO =        -0.10204996
  eigenvalues    EBANDS =        42.18162470
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.52915960 eV

  energy without entropy =      -24.42710965  energy(sigma->0) =      -24.49514295


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1671496E-01  (-0.5627521E-01)
 number of electron   24.0000003 magnetization 
 augmentation part    12.8283427 magnetization 

 Broyden mixing:
  rms(total) = 0.35749E+00    rms(broyden)= 0.35391E+00
  rms(prec ) = 0.95128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9498
  2.5039  1.7978  1.7978  1.3567  0.8104  0.6525  0.6525  0.0886  0.1547  0.3560
  0.2772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.52496635
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00301953
  PAW double counting   =      1548.63204850    -1570.58281349
  entropy T*S    EENTRO =        -0.07643904
  eigenvalues    EBANDS =        42.03869104
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.54587456 eV

  energy without entropy =      -24.46943552  energy(sigma->0) =      -24.52039488


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2479685E-01  (-0.3705699E-01)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7928697 magnetization 

 Broyden mixing:
  rms(total) = 0.75081E-01    rms(broyden)= 0.59755E-01
  rms(prec ) = 0.15895E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0179
  2.5716  2.5716  1.6078  1.6078  0.9191  0.9191  0.6844  0.0886  0.4925  0.1547
  0.3285  0.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.53027929
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00523796
  PAW double counting   =      1548.68273850    -1570.69656315
  entropy T*S    EENTRO =        -0.10207409
  eigenvalues    EBANDS =        42.15527710
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.52107770 eV

  energy without entropy =      -24.41900362  energy(sigma->0) =      -24.48705301


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.08: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.55

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1213659E-01  (-0.3208809E-01)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8244301 magnetization 

 Broyden mixing:
  rms(total) = 0.30432E+00    rms(broyden)= 0.30164E+00
  rms(prec ) = 0.81639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9486
  2.5837  2.5837  1.6270  1.6270  0.9073  0.9073  0.6835  0.4914  0.3290  0.0886
  0.1547  0.2697  0.0794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.53725119
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00480891
  PAW double counting   =      1548.59687935    -1570.53456145
  entropy T*S    EENTRO =        -0.08417734
  eigenvalues    EBANDS =        42.05650217
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.53321429 eV

  energy without entropy =      -24.44903695  energy(sigma->0) =      -24.50515518


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.63: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.55

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1611333E-01  (-0.2348854E-01)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7941419 magnetization 

 Broyden mixing:
  rms(total) = 0.61914E-01    rms(broyden)= 0.49108E-01
  rms(prec ) = 0.13110E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0976
  3.1499  3.1499  2.1326  1.3826  0.8478  0.8478  1.0625  0.7908  0.7104  0.0886
  0.4638  0.1547  0.3198  0.2654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.55564324
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00720741
  PAW double counting   =      1548.64585049    -1570.63660995
  entropy T*S    EENTRO =        -0.10103760
  eigenvalues    EBANDS =        42.15854668
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51710096 eV

  energy without entropy =      -24.41606337  energy(sigma->0) =      -24.48342176


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8694648E-02  (-0.2044374E-01)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8207834 magnetization 

 Broyden mixing:
  rms(total) = 0.25782E+00    rms(broyden)= 0.25565E+00
  rms(prec ) = 0.69575E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  3.0409  3.0409  2.1386  1.0116  1.0116  1.2093  1.2093  0.8093  0.7050  0.0886
  0.4735  0.1547  0.3229  0.2671  0.1925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.56039775
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00693600
  PAW double counting   =      1548.61206154    -1570.54381918
  entropy T*S    EENTRO =        -0.08881168
  eigenvalues    EBANDS =        42.08365020
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.52579561 eV

  energy without entropy =      -24.43698394  energy(sigma->0) =      -24.49619172


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1059848E-01  (-0.1662157E-01)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7944319 magnetization 

 Broyden mixing:
  rms(total) = 0.58825E-01    rms(broyden)= 0.49223E-01
  rms(prec ) = 0.13177E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0970
  3.3405  3.3405  2.3466  1.2184  1.2184  1.1609  1.1609  0.8404  0.6993  0.0886
  0.4738  0.4738  0.4546  0.1547  0.3165  0.2642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.58153351
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00906391
  PAW double counting   =      1548.62673210    -1570.60032544
  entropy T*S    EENTRO =        -0.09982204
  eigenvalues    EBANDS =        42.16610260
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51519713 eV

  energy without entropy =      -24.41537509  energy(sigma->0) =      -24.48192312


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5772996E-02  (-0.1444154E-01)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8177398 magnetization 

 Broyden mixing:
  rms(total) = 0.21582E+00    rms(broyden)= 0.21396E+00
  rms(prec ) = 0.58533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1044
  3.5710  3.2209  2.4622  1.4954  1.4954  1.1238  1.1238  0.8950  0.0886  0.6946
  0.5668  0.5668  0.4626  0.1547  0.3212  0.2733  0.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.58460786
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.00894505
  PAW double counting   =      1548.64636795    -1570.57290032
  entropy T*S    EENTRO =        -0.09194473
  eigenvalues    EBANDS =        42.10858453
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.52097013 eV

  energy without entropy =      -24.42902540  energy(sigma->0) =      -24.49032188


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6765318E-02  (-0.1307582E-01)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7942463 magnetization 

 Broyden mixing:
  rms(total) = 0.62914E-01    rms(broyden)= 0.56262E-01
  rms(prec ) = 0.15117E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1425
  4.0068  1.9044  2.7124  2.1051  1.4352  1.4352  1.3795  1.0876  0.8406  0.6561
  0.6561  0.6995  0.0886  0.1547  0.4696  0.2634  0.3109  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.61031482
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01099449
  PAW double counting   =      1548.64336459    -1570.60385641
  entropy T*S    EENTRO =        -0.09872771
  eigenvalues    EBANDS =        42.17974980
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51420481 eV

  energy without entropy =      -24.41547710  energy(sigma->0) =      -24.48129557


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3394626E-02  (-0.1127135E-01)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8148178 magnetization 

 Broyden mixing:
  rms(total) = 0.17676E+00    rms(broyden)= 0.17505E+00
  rms(prec ) = 0.48135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1522
  4.0369  3.1492  2.6806  2.0755  1.3845  1.3845  1.4908  1.0581  0.8268  0.6563
  0.6563  0.7001  0.0886  0.4701  0.1547  0.3589  0.2634  0.3106  0.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.61372749
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01104454
  PAW double counting   =      1548.68713648    -1570.60927749
  entropy T*S    EENTRO =        -0.09431639
  eigenvalues    EBANDS =        42.13695566
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51759943 eV

  energy without entropy =      -24.42328304  energy(sigma->0) =      -24.48616064


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3981626E-02  (-0.1097774E-01)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7938332 magnetization 

 Broyden mixing:
  rms(total) = 0.70833E-01    rms(broyden)= 0.66309E-01
  rms(prec ) = 0.17838E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0968
  4.0099  2.9172  2.6763  2.0764  1.3770  1.3770  1.4883  1.0525  0.2303  0.8302
  0.6601  0.6601  0.0886  0.6998  0.4715  0.1547  0.3594  0.3104  0.2633  0.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.63943573
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01284654
  PAW double counting   =      1548.67442831    -1570.62384461
  entropy T*S    EENTRO =        -0.09796951
  eigenvalues    EBANDS =        42.19577194
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51361781 eV

  energy without entropy =      -24.41564830  energy(sigma->0) =      -24.48096131


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1495134E-02  (-0.9327988E-02)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8119890 magnetization 

 Broyden mixing:
  rms(total) = 0.14005E+00    rms(broyden)= 0.13840E+00
  rms(prec ) = 0.38278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  4.0645  3.4289  2.7019  2.0877  1.4311  1.4311  1.4723  1.0338  0.8453  0.6563
  0.6563  0.6979  0.3987  0.3987  0.0886  0.4711  0.1547  0.3591  0.3097  0.2635
  0.2835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.64359913
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01304303
  PAW double counting   =      1548.73120890    -1570.64899566
  entropy T*S    EENTRO =        -0.09631380
  eigenvalues    EBANDS =        42.16495845
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51511294 eV

  energy without entropy =      -24.41879914  energy(sigma->0) =      -24.48300834


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1893207E-02  (-0.9408601E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7934046 magnetization 

 Broyden mixing:
  rms(total) = 0.80160E-01    rms(broyden)= 0.77060E-01
  rms(prec ) = 0.20743E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0918
  4.0718  1.9484  1.9484  2.6989  1.9991  1.4463  1.4463  1.5346  1.0493  0.8482
  0.6966  0.6432  0.6432  0.5277  0.5277  0.0886  0.1547  0.4727  0.2635  0.3654
  0.3118  0.3334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.66565219
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01447946
  PAW double counting   =      1548.71997202    -1570.65982800
  entropy T*S    EENTRO =        -0.09760142
  eigenvalues    EBANDS =        42.21082513
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51321974 eV

  energy without entropy =      -24.41561832  energy(sigma->0) =      -24.48068593


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3737759E-04  (-0.7844983E-02)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8096164 magnetization 

 Broyden mixing:
  rms(total) = 0.10595E+00    rms(broyden)= 0.10426E+00
  rms(prec ) = 0.29035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3746
  6.0191  6.0191  2.7952  2.7952  1.9220  1.9220  1.2002  1.0914  1.0914  0.6317
  0.6317  0.0886  0.1547  0.8587  0.6654  0.6654  0.6865  0.5070  0.5070  0.4343
  0.2634  0.3113  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.67134821
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01481602
  PAW double counting   =      1548.77737231    -1570.69108691
  entropy T*S    EENTRO =        -0.09805801
  eigenvalues    EBANDS =        42.19046243
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51325711 eV

  energy without entropy =      -24.41519911  energy(sigma->0) =      -24.48057111


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.05: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3970010E-03  (-0.7966824E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7930005 magnetization 

 Broyden mixing:
  rms(total) = 0.88899E-01    rms(broyden)= 0.86739E-01
  rms(prec ) = 0.23349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA= ********
********  1.0000****************  1.0000 37.2339******** 18.1078  1.0000  1.0000
********  1.0000  1.6435  1.0000 22.2644  0.8027  0.6421  0.6421  0.7160  0.4951
  0.2646  0.4040  0.3123  0.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.69402351
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01612446
  PAW double counting   =      1548.77036793    -1570.70302409
  entropy T*S    EENTRO =        -0.09764476
  eigenvalues    EBANDS =        42.23075461
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51286011 eV

  energy without entropy =      -24.41521535  energy(sigma->0) =      -24.48031186


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.05: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9620915E-03  (-0.6497237E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8073879 magnetization 

 Broyden mixing:
  rms(total) = 0.74992E-01    rms(broyden)= 0.73161E-01
  rms(prec ) = 0.20566E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4306
  7.4076  7.4076  2.5661  2.5661  2.1223  2.1223  1.4150  0.8731  0.8731  0.9825
  0.9825  0.0886  0.6078  0.6078  0.1547  0.6421  0.6421  0.7227  0.7227  0.4836
  0.2635  0.4239  0.4239  0.3113  0.3525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.69902575
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01647214
  PAW double counting   =      1548.82569371    -1570.73682240
  entropy T*S    EENTRO =        -0.09953694
  eigenvalues    EBANDS =        42.21673596
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51189802 eV

  energy without entropy =      -24.41236108  energy(sigma->0) =      -24.47871904


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.05: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6099256E-03  (-0.6562485E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7927165 magnetization 

 Broyden mixing:
  rms(total) = 0.96339E-01    rms(broyden)= 0.94817E-01
  rms(prec ) = 0.25545E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4676
  7.7541  7.7541  2.7725  2.7725  1.9758  1.9758  1.1445  1.1445  1.3634  0.9861
  0.9861  0.7318  0.7318  0.0886  0.1547  0.6851  0.6851  0.7286  0.7286  0.5903
  0.5903  0.4878  0.2634  0.3113  0.4008  0.3489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.71919564
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01754862
  PAW double counting   =      1548.82111958    -1570.74852478
  entropy T*S    EENTRO =        -0.09796287
  eigenvalues    EBANDS =        42.24992190
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51250795 eV

  energy without entropy =      -24.41454507  energy(sigma->0) =      -24.47985365


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.05
    MIXING:  cpu time    0.05: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1552970E-02  (-0.5233179E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8053965 magnetization 

 Broyden mixing:
  rms(total) = 0.47906E-01    rms(broyden)= 0.45700E-01
  rms(prec ) = 0.13028E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4068
  7.4290  7.4290  2.7419  2.7419  2.0293  2.0293  1.1889  1.1889  1.2915  1.0350
  1.0350  0.7342  0.7342  0.0886  0.1547  0.5948  0.5948  0.7378  0.7378  0.6745
  0.6745  0.4967  0.4054  0.2634  0.3112  0.3502  0.2897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.72321119
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01786017
  PAW double counting   =      1548.86952811    -1570.77936407
  entropy T*S    EENTRO =        -0.10071549
  eigenvalues    EBANDS =        42.24036224
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51095498 eV

  energy without entropy =      -24.41023949  energy(sigma->0) =      -24.47738315


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




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


    POTLOK:  cpu time    0.41: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.05: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1207518E-02  (-0.5200957E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7925522 magnetization 

 Broyden mixing:
  rms(total) = 0.10169E+00    rms(broyden)= 0.10060E+00
  rms(prec ) = 0.27148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3987
  6.9832  6.9832  2.6478  2.6478  2.1443  2.1443  1.5738  1.5738  1.1933  1.1933
  1.1614  0.8079  0.8079  0.0886  0.1547  0.7905  0.7905  0.6172  0.6172  0.6832
  0.6832  0.5849  0.5247  0.2634  0.4515  0.3113  0.3479  0.3919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.74011591
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01869881
  PAW double counting   =      1548.86892816    -1570.79264709
  entropy T*S    EENTRO =        -0.09843747
  eigenvalues    EBANDS =        42.26682575
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51216249 eV

  energy without entropy =      -24.41372502  energy(sigma->0) =      -24.47935000


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.05: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1821338E-02  (-0.4067584E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8037079 magnetization 

 Broyden mixing:
  rms(total) = 0.25817E-01    rms(broyden)= 0.22588E-01
  rms(prec ) = 0.65930E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3527
  6.8933  6.8933  2.9829  2.9829  1.9393  1.9393  1.5182  1.5182  1.2055  1.0418
  1.0418  0.8231  0.8231  0.0886  0.7744  0.7744  0.7243  0.7243  0.1547  0.5656
  0.5656  0.5377  0.5092  0.5092  0.2634  0.3113  0.4150  0.3626  0.3439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.74241617
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01891654
  PAW double counting   =      1548.90883965    -1570.81813844
  entropy T*S    EENTRO =        -0.10156247
  eigenvalues    EBANDS =        42.25943448
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51034116 eV

  energy without entropy =      -24.40877869  energy(sigma->0) =      -24.47648700


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.05
    MIXING:  cpu time    0.06: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1480711E-02  (-0.3950556E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7925627 magnetization 

 Broyden mixing:
  rms(total) = 0.10445E+00    rms(broyden)= 0.10367E+00
  rms(prec ) = 0.28031E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3150
  6.6498  6.6498  3.0000  3.0000  1.9214  1.9214  1.5190  1.5190  1.2319  1.0996
  1.0996  0.8265  0.8265  0.7525  0.7525  0.0886  0.5013  0.5013  0.7404  0.7167
  0.1547  0.5828  0.5828  0.2634  0.3113  0.5315  0.4811  0.4811  0.3481  0.3945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.75630469
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01955805
  PAW double counting   =      1548.91046510    -1570.83184565
  entropy T*S    EENTRO =        -0.09896020
  eigenvalues    EBANDS =        42.28068028
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51182187 eV

  energy without entropy =      -24.41286167  energy(sigma->0) =      -24.47883513


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




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


    POTLOK:  cpu time    0.41: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.66: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.06: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1854540E-02  (-0.3048913E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8022900 magnetization 

 Broyden mixing:
  rms(total) = 0.12407E-01    rms(broyden)= 0.60158E-02
  rms(prec ) = 0.15267E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2831
  6.6465  6.6465  2.9604  2.9604  1.9095  1.9095  1.5208  1.5208  1.2527  1.1030
  1.1030  0.8188  0.8188  0.5284  0.5284  0.0886  0.7643  0.7643  0.7240  0.7240
  0.1547  0.5861  0.5861  0.5487  0.2634  0.4536  0.4536  0.3113  0.4161  0.3453
  0.3642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.75672338
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01966635
  PAW double counting   =      1548.94035312    -1570.84996439
  entropy T*S    EENTRO =        -0.10208738
  eigenvalues    EBANDS =        42.27420310
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50996733 eV

  energy without entropy =      -24.40787994  energy(sigma->0) =      -24.47593820


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




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


    POTLOK:  cpu time    0.41: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.06: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1511712E-02  (-0.2875236E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7927692 magnetization 

 Broyden mixing:
  rms(total) = 0.10433E+00    rms(broyden)= 0.10377E+00
  rms(prec ) = 0.28126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2967
  6.6470  6.6470  2.9678  2.9678  2.0019  2.0019  1.5480  1.5480  0.9866  0.9866
  1.2242  1.0800  1.0800  0.8029  0.8029  0.0886  0.1547  0.7178  0.7178  0.7191
  0.7191  0.5881  0.5881  0.5631  0.5631  0.2634  0.3113  0.5057  0.4820  0.4820
  0.3478  0.3912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76648327
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02008232
  PAW double counting   =      1548.94090710    -1570.86091413
  entropy T*S    EENTRO =        -0.09944089
  eigenvalues    EBANDS =        42.28978458
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51147904 eV

  energy without entropy =      -24.41203815  energy(sigma->0) =      -24.47833208


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




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


    POTLOK:  cpu time    0.41: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.06: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1727543E-02  (-0.2223653E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8012680 magnetization 

 Broyden mixing:
  rms(total) = 0.15339E-01    rms(broyden)= 0.12120E-01
  rms(prec ) = 0.27864E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3380
  6.6870  6.6870  3.0932  3.0932  2.2767  2.2767  1.9558  1.9558  1.1142  1.1142
  1.1827  0.9013  0.9013  1.0205  1.0205  0.0886  0.6986  0.6986  0.1547  0.6299
  0.6299  0.7217  0.7217  0.6382  0.6382  0.5038  0.5038  0.5124  0.2634  0.3112
  0.4269  0.3849  0.3476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76510385
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02008399
  PAW double counting   =      1548.96197362    -1570.87246682
  entropy T*S    EENTRO =        -0.10232061
  eigenvalues    EBANDS =        42.28349691
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50975149 eV

  energy without entropy =      -24.40743089  energy(sigma->0) =      -24.47564463


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




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


    POTLOK:  cpu time    0.41: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.07: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1388318E-02  (-0.2028994E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7931301 magnetization 

 Broyden mixing:
  rms(total) = 0.10145E+00    rms(broyden)= 0.10105E+00
  rms(prec ) = 0.27466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3243
  6.4007  6.4007  3.7612  2.8495  2.5003  2.5003  1.9503  1.9503  1.1977  1.1977
  1.1956  0.8981  0.8981  0.9710  0.9710  0.0886  0.7211  0.7211  0.1547  0.7218
  0.7218  0.6314  0.6314  0.6599  0.6599  0.5148  0.5148  0.2634  0.5313  0.3113
  0.4320  0.3477  0.3776  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.77185955
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02034561
  PAW double counting   =      1548.96039852    -1570.88009377
  entropy T*S    EENTRO =        -0.09982837
  eigenvalues    EBANDS =        42.29531250
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51113981 eV

  energy without entropy =      -24.41131144  energy(sigma->0) =      -24.47786369


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




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


    POTLOK:  cpu time    0.41: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.07: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1512123E-02  (-0.1619426E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8004970 magnetization 

 Broyden mixing:
  rms(total) = 0.22398E-01    rms(broyden)= 0.20855E-01
  rms(prec ) = 0.53644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2961
  6.3069  6.3069  3.6334  2.9045  2.5498  2.5498  1.9135  1.9135  1.2087  1.2087
  1.1826  0.9139  0.9139  0.9542  0.9542  0.7211  0.9300  0.0886  0.1547  0.6920
  0.6920  0.7068  0.7068  0.6306  0.6306  0.4062  0.4062  0.5306  0.4551  0.4551
  0.2634  0.4333  0.3115  0.3862  0.3472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76819594
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02021548
  PAW double counting   =      1548.97288384    -1570.88471322
  entropy T*S    EENTRO =        -0.10230977
  eigenvalues    EBANDS =        42.28790667
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50962769 eV

  energy without entropy =      -24.40731792  energy(sigma->0) =      -24.47552443


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.08: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1178947E-02  (-0.1420421E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7936559 magnetization 

 Broyden mixing:
  rms(total) = 0.95947E-01    rms(broyden)= 0.95646E-01
  rms(prec ) = 0.26063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3179
  5.9747  5.9747  3.5208  3.1045  3.0101  3.0101  1.7514  1.7514  1.4633  1.3037
  1.2423  0.9853  0.9853  0.9041  0.9041  0.8848  0.8848  0.0886  0.7476  0.7476
  0.6623  0.6623  0.1547  0.8051  0.5694  0.5694  0.6811  0.6811  0.6024  0.6024
  0.2634  0.3113  0.4775  0.4280  0.3865  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.77129870
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02030971
  PAW double counting   =      1548.96894321    -1570.88872382
  entropy T*S    EENTRO =        -0.10009189
  eigenvalues    EBANDS =        42.29546960
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51080664 eV

  energy without entropy =      -24.41071475  energy(sigma->0) =      -24.47744267


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.08: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1261488E-02  (-0.1186371E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.8000082 magnetization 

 Broyden mixing:
  rms(total) = 0.27067E-01    rms(broyden)= 0.26128E-01
  rms(prec ) = 0.69269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2956
  6.0393  6.0393  3.6806  2.9493  2.9493  2.9905  1.8250  1.8250  1.4648  1.4648
  1.0111  1.0111  1.3084  0.8772  0.8772  0.0886  0.8631  0.8631  0.6803  0.6803
  0.7163  0.7163  0.1546  0.7833  0.5677  0.5677  0.6734  0.6734  0.6605  0.5833
  0.1435  0.2635  0.3113  0.4713  0.4282  0.3867  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76646363
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02010839
  PAW double counting   =      1548.97378319    -1570.88695817
  entropy T*S    EENTRO =        -0.10214534
  eigenvalues    EBANDS =        42.28754518
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50954515 eV

  energy without entropy =      -24.40739980  energy(sigma->0) =      -24.47549670


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.08: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9517521E-03  (-0.9987920E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7942861 magnetization 

 Broyden mixing:
  rms(total) = 0.88726E-01    rms(broyden)= 0.88500E-01
  rms(prec ) = 0.24168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3758
  6.8623  6.8623  5.0093  2.9061  2.9061  2.3896  2.1977  1.7235  1.7235  1.2874
  1.2874  0.9685  0.9685  1.1363  1.1363  0.0886  0.9299  0.9299  0.7717  0.7717
  0.7329  0.7329  0.1547  0.6023  0.6023  0.6584  0.6584  0.6894  0.5853  0.5991
  0.2634  0.5664  0.5664  0.4918  0.3114  0.4757  0.3863  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76707023
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02009920
  PAW double counting   =      1548.96852983    -1570.88860076
  entropy T*S    EENTRO =        -0.10024736
  eigenvalues    EBANDS =        42.29220716
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51049690 eV

  energy without entropy =      -24.41024954  energy(sigma->0) =      -24.47708111


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.09: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    0.50

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1016325E-02  (-0.8776071E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7996655 magnetization 

 Broyden mixing:
  rms(total) = 0.29332E-01    rms(broyden)= 0.28696E-01
  rms(prec ) = 0.77118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3473
  6.8541  6.8541  5.1206  2.7915  2.7915  2.3642  2.3642  1.7441  1.7441  1.2965
  1.2965  0.9714  0.9714  1.0918  1.0918  0.9456  0.9456  0.7828  0.7828  0.7268
  0.9726  0.0886  0.0100  0.1547  0.6014  0.6014  0.6862  0.6483  0.6483  0.5865
  0.6114  0.5671  0.5671  0.2634  0.4916  0.3114  0.4708  0.3863  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76184078
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01986929
  PAW double counting   =      1548.96803897    -1570.88249746
  entropy T*S    EENTRO =        -0.10189777
  eigenvalues    EBANDS =        42.28426192
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50948057 eV

  energy without entropy =      -24.40758280  energy(sigma->0) =      -24.47551465


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.09: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.50

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7403949E-03  (-0.7041736E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7950411 magnetization 

 Broyden mixing:
  rms(total) = 0.80649E-01    rms(broyden)= 0.80479E-01
  rms(prec ) = 0.22028E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  6.9195  6.9195  5.4170  2.9865  2.9865  2.0611  2.0611  1.7047  1.7047  1.4037
  1.4037  1.1736  1.1736  1.0088  1.0088  0.9702  0.7877  0.8336  0.7336  0.7336
  0.0886  0.1854  0.1854  0.1547  0.7830  0.6037  0.6037  0.7047  0.6491  0.6491
  0.5919  0.5927  0.5690  0.5690  0.2634  0.4936  0.3114  0.4461  0.3862  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.76031276
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01977459
  PAW double counting   =      1548.96031078    -1570.88057095
  entropy T*S    EENTRO =        -0.10032085
  eigenvalues    EBANDS =        42.28631297
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51022097 eV

  energy without entropy =      -24.40990012  energy(sigma->0) =      -24.47678068


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.50

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7955002E-03  (-0.6444616E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7994657 magnetization 

 Broyden mixing:
  rms(total) = 0.29959E-01    rms(broyden)= 0.29511E-01
  rms(prec ) = 0.79869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3250
  6.9825  6.9825  5.6626  2.8292  2.8292  2.1477  2.1477  1.6343  1.6343  1.3211
  1.3211  1.2211  1.2211  1.0551  1.0551  0.9939  0.8020  0.8020  0.3814  0.3814
  0.7287  0.7287  0.0886  0.8215  0.6794  0.6794  0.6027  0.9945  0.1547  0.6946
  0.5740  0.6057  0.5560  0.5560  0.4926  0.2633  0.3115  0.4273  0.3473  0.3863
  0.2256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.75625782
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01959504
  PAW double counting   =      1548.95818243    -1570.87386041
  entropy T*S    EENTRO =        -0.10162187
  eigenvalues    EBANDS =        42.27995192
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50942547 eV

  energy without entropy =      -24.40780360  energy(sigma->0) =      -24.47555151


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.50

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5752625E-03  (-0.4969804E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7957211 magnetization 

 Broyden mixing:
  rms(total) = 0.72840E-01    rms(broyden)= 0.72709E-01
  rms(prec ) = 0.19936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2994
  6.9378  6.9378  5.2387  2.7392  2.7392  2.2683  2.2683  1.5764  1.5764  1.4406
  1.4406  1.2041  1.2041  1.0269  0.9342  0.7320  0.7320  1.0306  0.7632  0.7632
  0.7269  0.7269  0.0886  0.7837  0.1547  0.6704  0.6704  0.5958  0.6129  0.7059
  0.5658  0.6041  0.5681  0.5681  0.2636  0.3784  0.3784  0.4885  0.3108  0.4266
  0.3859  0.3480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.75334300
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01945351
  PAW double counting   =      1548.95041696    -1570.87093607
  entropy T*S    EENTRO =        -0.10034356
  eigenvalues    EBANDS =        42.28016618
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.51000073 eV

  energy without entropy =      -24.40965717  energy(sigma->0) =      -24.47655288


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.11: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6210258E-03  (-0.4758079E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7993198 magnetization 

 Broyden mixing:
  rms(total) = 0.29424E-01    rms(broyden)= 0.29093E-01
  rms(prec ) = 0.79031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  6.8998  6.8998  5.5764  2.7537  2.7537  2.1320  2.1320  1.5690  1.5690  1.4800
  1.4800  1.1879  1.1879  1.0267  1.0267  0.7444  0.7444  1.1032  0.7267  0.8028
  0.7564  0.7564  0.0332  0.0886  0.5985  0.5985  0.6642  0.6642  0.1547  0.7283
  0.7421  0.5660  0.6043  0.5666  0.5666  0.2636  0.4884  0.3869  0.5816  0.3108
  0.4265  0.3480  0.3859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.75021672
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01931814
  PAW double counting   =      1548.94852271    -1570.86543831
  entropy T*S    EENTRO =        -0.10135814
  eigenvalues    EBANDS =        42.27520736
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50937971 eV

  energy without entropy =      -24.40802157  energy(sigma->0) =      -24.47559366


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.11: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4404133E-03  (-0.3418824E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7964247 magnetization 

 Broyden mixing:
  rms(total) = 0.65312E-01    rms(broyden)= 0.65211E-01
  rms(prec ) = 0.17911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2722
  6.9325  6.9325  5.4393  2.8206  2.8206  2.0935  2.0935  1.5623  1.5623  1.4458
  1.4458  1.2163  1.2163  1.0219  1.0219  1.1319  0.7797  0.7797  0.7582  0.9159
  0.7188  0.8740  0.2535  0.2535  0.0886  0.7309  0.7309  0.6646  0.6646  0.5956
  0.9979  0.1547  0.5673  0.5673  0.5671  0.5671  0.2636  0.4892  0.3829  0.3829
  0.3108  0.4266  0.3859  0.3480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.74466381
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01909452
  PAW double counting   =      1548.92737397    -1570.84888402
  entropy T*S    EENTRO =        -0.10031945
  eigenvalues    EBANDS =        42.27299342
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50982012 eV

  energy without entropy =      -24.40950066  energy(sigma->0) =      -24.47638030


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4776651E-03  (-0.3343782E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7993116 magnetization 

 Broyden mixing:
  rms(total) = 0.28483E-01    rms(broyden)= 0.28238E-01
  rms(prec ) = 0.77057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA= ********
********  1.0000****************  1.0000 34.6655******** 17.5157  1.0000  1.0000
********  1.0000  1.4666  1.0000 22.3793  1.0000********  1.5510  1.0000********
  0.5178  0.5178  0.8901  0.8901  0.5285  0.5285  0.6934  0.6934  0.4896  0.4896
  0.7532  0.2663  0.4829  0.4829  0.6289  0.6289  0.4441  0.4441  0.5893  0.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.74445508
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01906596
  PAW double counting   =      1548.93723462    -1570.85536572
  entropy T*S    EENTRO =        -0.10112391
  eigenvalues    EBANDS =        42.27071643
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50934245 eV

  energy without entropy =      -24.40821854  energy(sigma->0) =      -24.47563448


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3093160E-03  (-0.1962189E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7970971 magnetization 

 Broyden mixing:
  rms(total) = 0.56727E-01    rms(broyden)= 0.56653E-01
  rms(prec ) = 0.15532E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2292
  4.3299  4.3299  4.0410  2.8363  2.8363  2.0428  2.0428  2.5797  2.5797  1.8950
  1.3951  1.3951  0.4223  0.9608  0.9008  0.9652  0.9652  0.0029  0.9812  0.9812
  0.8170  0.8170  0.4060  0.4060  0.5844  0.5844  0.6800  0.6800  0.5164  0.5164
  0.7679  0.4462  0.4462  0.5498  0.5498  0.6033  0.6033  0.5272  0.5272  0.4388
  0.4480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73785190
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01875136
  PAW double counting   =      1548.93567336    -1570.85690101
  entropy T*S    EENTRO =        -0.10030794
  eigenvalues    EBANDS =        42.26639911
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50965177 eV

  energy without entropy =      -24.40934383  energy(sigma->0) =      -24.47621579


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3363533E-03  (-0.1855398E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7993171 magnetization 

 Broyden mixing:
  rms(total) = 0.27858E-01    rms(broyden)= 0.27703E-01
  rms(prec ) = 0.75417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3030
  5.2977  5.2977  4.1201  2.9456  2.9456  2.3833  2.3833  2.5377  1.8753  1.8753
  1.8918  1.3218  1.3218  0.8384  0.8384  0.1711  0.9675  0.9675  1.0123  1.0123
  0.0022  0.8532  0.8532  0.5041  0.5041  0.7243  0.7243  0.7593  0.7075  0.7075
  0.6461  0.6461  0.4719  0.4719  0.5543  0.5543  0.5968  0.5968  0.3784  0.4427
  0.4632  0.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73961362
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01879410
  PAW double counting   =      1548.93315190    -1570.85141499
  entropy T*S    EENTRO =        -0.10094613
  eigenvalues    EBANDS =        42.26612807
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50931542 eV

  energy without entropy =      -24.40836929  energy(sigma->0) =      -24.47566671


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.11: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2381010E-03  (-0.9539512E-04)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7974412 magnetization 

 Broyden mixing:
  rms(total) = 0.51134E-01    rms(broyden)= 0.51079E-01
  rms(prec ) = 0.13990E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2708
  4.5680  4.5680  4.1018  3.1450  3.1450  2.6203  2.6203  2.5370  1.8645  1.8645
  1.8501  0.4942  1.3514  1.3514  0.9580  0.9580  0.6406  0.6406  0.9461  0.9461
  0.0013  0.6313  0.6313  0.9002  0.8844  0.8844  0.6876  0.6876  0.6780  0.6780
  0.7320  0.7320  0.2439  0.5582  0.5582  0.4252  0.4252  0.5979  0.5979  0.5063
  0.5063  0.4626  0.4626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73610483
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01866245
  PAW double counting   =      1548.93273478    -1570.85367125
  entropy T*S    EENTRO =        -0.10031306
  eigenvalues    EBANDS =        42.26455314
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50955352 eV

  energy without entropy =      -24.40924045  energy(sigma->0) =      -24.47611583


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.11: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2552330E-03  (-0.9121649E-04)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7992845 magnetization 

 Broyden mixing:
  rms(total) = 0.27690E-01    rms(broyden)= 0.27587E-01
  rms(prec ) = 0.75076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2459
  4.0584  4.0584  4.1105  3.0599  3.0599  2.6534  2.6534  2.5190  1.8984  1.8984
  1.0353  1.8601  1.3061  1.3061  1.2130  0.9498  0.9498  0.7127  0.7127  0.9047
  0.9047  0.0009  0.9157  0.9157  0.6811  0.6811  0.3819  0.3819  0.5505  0.5505
  0.6793  0.6793  0.6894  0.6894  0.6525  0.5211  0.5211  0.5494  0.5494  0.3444
  0.5732  0.5732  0.4575  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73608992
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01863944
  PAW double counting   =      1548.92980139    -1570.84810751
  entropy T*S    EENTRO =        -0.10080581
  eigenvalues    EBANDS =        42.26267887
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50929828 eV

  energy without entropy =      -24.40849247  energy(sigma->0) =      -24.47569635


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1821997E-03  (-0.1990452E-04)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7977669 magnetization 

 Broyden mixing:
  rms(total) = 0.46553E-01    rms(broyden)= 0.46514E-01
  rms(prec ) = 0.12732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  7.3885  7.3885  3.3858  2.4544  2.4544  2.4827  2.4827  2.0831  2.0831  2.3754
  1.4353  1.4353  0.9153  0.9153  1.3329  1.3329  0.2528  0.5878  0.5878  0.9497
  0.9497  0.7581  0.7581  0.0022  1.0994  0.5819  0.5819  0.7252  0.7252  0.2935
  0.5260  0.5260  0.4378  0.4378  0.6390  0.6390  0.5413  0.5413  0.4955  0.4955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73309253
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01853100
  PAW double counting   =      1548.92632811    -1570.84690517
  entropy T*S    EENTRO =        -0.10031227
  eigenvalues    EBANDS =        42.26138513
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50948048 eV

  energy without entropy =      -24.40916821  energy(sigma->0) =      -24.47604306


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1991239E-03  (-0.1963158E-04)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7993405 magnetization 

 Broyden mixing:
  rms(total) = 0.26760E-01    rms(broyden)= 0.26685E-01
  rms(prec ) = 0.72593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4112
  7.3986  7.3986  3.4653  2.5162  2.5162  2.1869  2.1869  2.4319  2.4319  2.3744
  1.4659  1.4659  1.3594  1.3594  0.7001  0.7001  0.2400  1.2751  1.2751  0.9041
  0.9041  1.1112  0.7237  0.7237  0.0028  0.6896  0.6896  0.5103  0.5103  0.7021
  0.7021  0.3349  0.3349  0.6330  0.6330  0.4587  0.4587  0.4886  0.4886  0.5546
  0.5546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.73188349
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01846631
  PAW double counting   =      1548.92555722    -1570.84426375
  entropy T*S    EENTRO =        -0.10066866
  eigenvalues    EBANDS =        42.25892575
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50928136 eV

  energy without entropy =      -24.40861270  energy(sigma->0) =      -24.47572514


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.32: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1381817E-03  (-0.2570812E-05)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7980771 magnetization 

 Broyden mixing:
  rms(total) = 0.42110E-01    rms(broyden)= 0.42081E-01
  rms(prec ) = 0.11511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4010
  7.4306  7.4306  2.9123  2.9123  3.2417  2.4368  2.3445  2.3445  1.9369  1.9369
  1.5518  1.5518  0.2439  1.4762  1.4762  0.6828  0.6828  0.0024  0.8987  0.8987
  0.7425  0.7425  1.1528  1.1528  1.0240  1.0240  0.6823  0.6823  0.4808  0.4808
  0.7010  0.7010  0.3593  0.3593  0.4101  0.4101  0.5694  0.5694  0.5931  0.5931
  0.5085  0.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.72917099
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01837007
  PAW double counting   =      1548.92045327    -1570.84123978
  entropy T*S    EENTRO =        -0.10027730
  eigenvalues    EBANDS =        42.25785995
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50941954 eV

  energy without entropy =      -24.40914224  energy(sigma->0) =      -24.47599377


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.10: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1509391E-03  (-0.2260861E-05)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7993781 magnetization 

 Broyden mixing:
  rms(total) = 0.25907E-01    rms(broyden)= 0.25855E-01
  rms(prec ) = 0.70375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3678
  6.2868  6.2868  3.3117  3.3117  3.0874  2.1248  2.1248  2.4472  2.3603  2.3603
  1.6730  1.6730  0.9345  0.9345  1.2357  1.2357  1.3060  1.3060  0.8869  0.8869
  0.8305  0.8305  0.0017  0.3350  0.3350  1.0503  1.0503  0.6936  0.6936  0.3037
  0.3037  0.2899  0.5045  0.5045  0.7067  0.7067  0.5434  0.5434  0.5024  0.5426
  0.5426  0.6123  0.6123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.72776135
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01830036
  PAW double counting   =      1548.91790844    -1570.83704200
  entropy T*S    EENTRO =        -0.10055376
  eigenvalues    EBANDS =        42.25529446
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50926860 eV

  energy without entropy =      -24.40871484  energy(sigma->0) =      -24.47575068


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.11: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    0.48

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1022459E-03  (-0.1733236E-05)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7983672 magnetization 

 Broyden mixing:
  rms(total) = 0.38114E-01    rms(broyden)= 0.38094E-01
  rms(prec ) = 0.10417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  8.4676  5.1941  5.1941  3.0786  2.6676  2.6676  1.6430  1.6430  2.4535  2.4535
  1.7001  1.7001  1.7352  1.7352  1.4394  1.4394  0.9131  0.9131  1.2158  1.2158
  0.5835  0.5835  0.8311  0.8311  0.0008  1.0896  0.6549  0.6549  0.5103  0.6268
  0.1941  0.2899  0.7774  0.4918  0.4918  0.6153  0.6153  0.6058  0.6058  0.6530
  0.5230  0.5230  0.5506  0.5140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.72531960
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01821229
  PAW double counting   =      1548.91283738    -1570.83372321
  entropy T*S    EENTRO =        -0.10024131
  eigenvalues    EBANDS =        42.25427835
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50937085 eV

  energy without entropy =      -24.40912954  energy(sigma->0) =      -24.47595708


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.40

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1136911E-03  (-0.1524427E-05)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7983672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1542.80039103
  -1/2 Hartree   DENC   =      -430.72387970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01814314
  PAW double counting   =      1548.90966818    -1570.82921273
  entropy T*S    EENTRO =        -0.10045006
  eigenvalues    EBANDS =        42.25188876
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50925716 eV

  energy without entropy =      -24.40880710  energy(sigma->0) =      -24.47577380


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -45.0246       2 -45.5876       3 -45.5876
 
 
 
 E-fermi :   4.0851     XC(G=0): -11.2714     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4661      2.00000
      2       0.1079      2.00000
      3       0.1520      2.00000
      4       1.1714      2.00000
      5       1.7452      2.00000
      6       2.0591      2.00000
      7       2.2649      2.00000
      8       2.8563      2.00000
      9       3.3607      2.00000
     10       3.3876      2.00001
     11       3.3955      2.00001
     12       4.0877      0.97788
     13       4.0942      0.92308
     14       4.2044      0.16329
     15       4.3631     -0.06427
     16       5.4517      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
 
 pseudopotential strength for first ion, spin component:           1
 -5.867   0.000   0.000   0.191   0.000  -0.573   0.000   0.000
  0.000  -5.854   0.115   0.000  -0.199   0.000  -0.575  -0.034
  0.000   0.115  -5.821   0.000  -0.015   0.000  -0.034  -0.585
  0.191   0.000   0.000  -5.867   0.000  -0.055   0.000   0.000
  0.000  -0.199  -0.015   0.000  -5.803   0.000   0.059   0.005
 -0.573   0.000   0.000  -0.055   0.000   0.907   0.000   0.000
  0.000  -0.575  -0.034   0.000   0.059   0.000   0.906   0.010
  0.000  -0.034  -0.585   0.000   0.005   0.000   0.010   0.910
 -0.055   0.000   0.000  -0.573   0.000   0.016   0.000   0.000
  0.000   0.059   0.005   0.000  -0.591   0.000  -0.018  -0.002
  0.000  -0.060   0.003   0.000  -0.005   0.000   0.017  -0.001
  0.000   0.007   0.000   0.000   0.000   0.000  -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
 total augmentation occupancy for first ion, spin component:           1
  1.353   0.000   0.000  -0.031   0.000   0.178   0.000   0.000  -0.166   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.280   0.116   0.000  -0.200   0.000  -0.038   0.005   0.000  -0.008  -0.165  -0.006   0.000   0.000   0.000   0.000
  0.000   0.116   1.642   0.000  -0.068   0.000   0.016   0.270   0.000  -0.021  -0.089  -0.007   0.000   0.000   0.000   0.000
 -0.031   0.000   0.000   1.353   0.000  -0.166   0.000   0.000   0.178   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.200  -0.068   0.000   1.721   0.000  -0.027  -0.021   0.000   0.294   0.153   0.012   0.000   0.000   0.000   0.000
  0.178   0.000   0.000  -0.166   0.000   0.044   0.000   0.000  -0.041   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.038   0.016   0.000  -0.027   0.000   0.084  -0.032   0.000   0.056  -0.144   0.019   0.000   0.000   0.000   0.000
  0.000   0.005   0.270   0.000  -0.021   0.000  -0.032   0.105   0.000  -0.060  -0.021   0.022   0.000   0.000   0.000   0.000
 -0.166   0.000   0.000   0.178   0.000  -0.041   0.000   0.000   0.044   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.008  -0.021   0.000   0.294   0.000   0.056  -0.060   0.000   0.174   0.036  -0.038   0.000   0.000   0.000   0.000
  0.000  -0.165  -0.089   0.000   0.153   0.000  -0.144  -0.021   0.000   0.036   1.124  -0.404   0.000   0.000   0.000   0.000
  0.000  -0.006  -0.007   0.000   0.012   0.000   0.019   0.022   0.000  -0.038  -0.404   0.170   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.093  -0.050   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  -0.050   0.093   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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  -0.003   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  -0.003   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  -0.004   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.509257 eV

  energy  without entropy=      -24.408807  energy(sigma->0) =      -24.475774
 
    CHARGE:  cpu time    0.18: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.16: real time    0.16
    STRESS:  cpu time    0.50: real time    0.27
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.08: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -527.30504  -507.74801  -507.74801     0.00000  -111.81150     0.00000
  Hartree   142.09181   144.21749   144.21749     0.00000   -49.13752     0.00000
  E(xc)    -117.79974  -116.43024  -116.43024     0.00000    -0.09436     0.00000
  Local     112.33508   110.49722   110.49722     0.00000   153.25599     0.00000
  n-local  -105.24163  -101.39054  -101.39053     0.00000    -3.71269     0.00000
  augment   119.06910   107.41389   107.41389     0.00000     4.21491     0.00002
  Kinetic   227.24150   220.18138   220.18137     0.00000     8.79263     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.45882    -9.10870    -9.10870     0.00000     1.50746     0.00000
  in kB    -537.52785  -316.72405  -316.72405     0.00000    52.41672     0.00000
  external pressure =     -390.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E-13 0.155E-12 0.189E-13   -.764E-14 -.178E-14 -.178E-14   0.000E+00 0.000E+00 0.000E+00   -.331E-13 -.541E-13 -.228E-13
   0.246E-12 0.168E+02 -.168E+02   -.961E-14 -.138E+02 0.138E+02   0.103E-24 -.197E+00 0.197E+00   -.151E-12 -.201E+00 0.201E+00
   0.227E-12 -.168E+02 0.168E+02   0.180E-13 0.138E+02 -.138E+02   0.000E+00 0.197E+00 -.197E+00   0.985E-13 0.201E+00 -.201E+00
 -----------------------------------------------------------------------------------------------
   0.493E-12 -.253E-12 0.215E-11   0.733E-15 -.178E-14 -.178E-14   0.103E-24 0.000E+00 0.000E+00   -.853E-13 -.134E-12 0.419E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253      3.44423      1.93334         0.000000      2.569226     -2.569226
      1.79253      1.93334      3.44423         0.000000     -2.569226      2.569226
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.43: real time    0.31


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    24.509257   24.509257

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    5.138453    0.000000
 NEB: distance to prev, next image, angle between     1.298419    1.298419  154.945294
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     3.633435    2.966687
  FORCE total and by dimension    5.138453    2.569226
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E+01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.03
     LOOP+:  cpu time   73.67: real time   31.71
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.50

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5293801E+00  (-0.2731125E+02)
 number of electron   23.9999999 magnetization 
 augmentation part    12.6369846 magnetization 

 Broyden mixing:
  rms(total) = 0.80879E+00    rms(broyden)= 0.80669E+00
  rms(prec ) = 0.24132E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -450.23219001
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.21185205
  PAW double counting   =      1548.90460399    -1570.82580554
  entropy T*S    EENTRO =        -0.08788510
  eigenvalues    EBANDS =        39.78445408
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.03875097 eV

  energy without entropy =      -24.95086587  energy(sigma->0) =      -25.00945593


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




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


    POTLOK:  cpu time    0.28: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.86: real time    0.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    0.60

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2325304E+02  (-0.1477457E+02)
 number of electron   23.9999994 magnetization 
 augmentation part    13.8431754 magnetization 

 Broyden mixing:
  rms(total) = 0.49247E+01    rms(broyden)= 0.49238E+01
  rms(prec ) = 0.15005E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1350
  0.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -447.86783539
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.03975630
  PAW double counting   =      1547.87915302    -1569.42483238
  entropy T*S    EENTRO =        -0.09436141
  eigenvalues    EBANDS =        13.97010933
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -48.29179097 eV

  energy without entropy =      -48.19742956  energy(sigma->0) =      -48.26033716


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2250528E+02  (-0.4649168E+01)
 number of electron   23.9999994 magnetization 
 augmentation part    12.7752526 magnetization 

 Broyden mixing:
  rms(total) = 0.10839E+01    rms(broyden)= 0.10766E+01
  rms(prec ) = 0.30679E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2028
  0.2028  0.2028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.85462567
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.16490732
  PAW double counting   =      1551.14657321    -1573.62788624
  entropy T*S    EENTRO =         0.02272653
  eigenvalues    EBANDS =        39.15557791
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.78650739 eV

  energy without entropy =      -25.80923392  energy(sigma->0) =      -25.79408290


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




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


    POTLOK:  cpu time    0.34: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    0.51

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5202563E+00  (-0.1020958E+00)
 number of electron   23.9999996 magnetization 
 augmentation part    12.7727077 magnetization 

 Broyden mixing:
  rms(total) = 0.60776E+00    rms(broyden)= 0.60738E+00
  rms(prec ) = 0.16413E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4350
  0.5638  0.5638  0.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -448.69799024
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10349846
  PAW double counting   =      1550.26891343    -1572.58545031
  entropy T*S    EENTRO =        -0.01710973
  eigenvalues    EBANDS =        38.45566774
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.26625109 eV

  energy without entropy =      -25.24914135  energy(sigma->0) =      -25.26054784


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




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


    POTLOK:  cpu time    0.37: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6203928E-01  (-0.6038502E-02)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7640370 magnetization 

 Broyden mixing:
  rms(total) = 0.28999E+00    rms(broyden)= 0.28879E+00
  rms(prec ) = 0.77656E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  1.8328  0.1798  0.4973  0.4973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.02531046
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10487365
  PAW double counting   =      1553.97411158    -1576.19179378
  entropy T*S    EENTRO =        -0.07030866
  eigenvalues    EBANDS =        38.79799631
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20421180 eV

  energy without entropy =      -25.13390314  energy(sigma->0) =      -25.18077558


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1515846E-01  (-0.2834560E-01)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7581300 magnetization 

 Broyden mixing:
  rms(total) = 0.27861E+00    rms(broyden)= 0.27472E+00
  rms(prec ) = 0.75912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8545
  2.1384  0.7366  0.7366  0.1801  0.4807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -448.98650322
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.09449719
  PAW double counting   =      1558.82043688    -1580.85616826
  entropy T*S    EENTRO =        -0.10831064
  eigenvalues    EBANDS =        38.61045823
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21937026 eV

  energy without entropy =      -25.11105962  energy(sigma->0) =      -25.18326672


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    0.56

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4388163E-01  (-0.3884401E-01)
 number of electron   23.9999996 magnetization 
 augmentation part    12.8029945 magnetization 

 Broyden mixing:
  rms(total) = 0.45003E+00    rms(broyden)= 0.44608E+00
  rms(prec ) = 0.12333E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  2.2390  0.1802  0.9051  0.5951  0.5951  0.4257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -448.99676941
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.09682408
  PAW double counting   =      1558.77870791    -1580.95309588
  entropy T*S    EENTRO =        -0.02805661
  eigenvalues    EBANDS =        38.63291845
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.26325189 eV

  energy without entropy =      -25.23519529  energy(sigma->0) =      -25.25389969


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    0.51

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1764205E-01  (-0.6481668E-01)
 number of electron   23.9999999 magnetization 
 augmentation part    12.7295523 magnetization 

 Broyden mixing:
  rms(total) = 0.33080E+00    rms(broyden)= 0.32457E+00
  rms(prec ) = 0.90429E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8530
  2.5247  0.1803  0.7004  0.7004  0.8574  0.6996  0.3082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.47954201
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11993585
  PAW double counting   =      1560.83361086    -1583.15663440
  entropy T*S    EENTRO =        -0.10306300
  eigenvalues    EBANDS =        39.33386330
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.24560984 eV

  energy without entropy =      -25.14254683  energy(sigma->0) =      -25.21125550


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1222360E-02  (-0.5829948E-01)
 number of electron   23.9999996 magnetization 
 augmentation part    12.7945141 magnetization 

 Broyden mixing:
  rms(total) = 0.32716E+00    rms(broyden)= 0.32282E+00
  rms(prec ) = 0.90726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  2.5318  1.0677  1.0677  0.6853  0.6853  0.4960  0.1803  0.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.26532569
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10877437
  PAW double counting   =      1560.79170508    -1582.95503464
  entropy T*S    EENTRO =        -0.05503474
  eigenvalues    EBANDS =        38.92430858
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.24438748 eV

  energy without entropy =      -25.18935274  energy(sigma->0) =      -25.22604257


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8970053E-02  (-0.3804289E-01)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7402163 magnetization 

 Broyden mixing:
  rms(total) = 0.29708E+00    rms(broyden)= 0.29264E+00
  rms(prec ) = 0.81385E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9207
  2.5555  1.6994  1.0354  0.8086  0.6472  0.6472  0.4797  0.1804  0.2326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.31698975
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11172545
  PAW double counting   =      1561.03569324    -1583.27271743
  entropy T*S    EENTRO =        -0.10611126
  eigenvalues    EBANDS =        39.10676276
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23541743 eV

  energy without entropy =      -25.12930617  energy(sigma->0) =      -25.20004701


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




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


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.59: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2175724E-02  (-0.3568898E-01)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7918615 magnetization 

 Broyden mixing:
  rms(total) = 0.26928E+00    rms(broyden)= 0.26524E+00
  rms(prec ) = 0.74076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8933
  2.5830  1.8057  1.0561  0.6742  0.6742  0.1804  0.7094  0.6148  0.4084  0.2266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.23168785
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10737811
  PAW double counting   =      1560.65557021    -1582.80410673
  entropy T*S    EENTRO =        -0.06537851
  eigenvalues    EBANDS =        38.89876351
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23324170 eV

  energy without entropy =      -25.16786319  energy(sigma->0) =      -25.21144886


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9278579E-02  (-0.3863324E-02)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7457967 magnetization 

 Broyden mixing:
  rms(total) = 0.21290E+00    rms(broyden)= 0.20925E+00
  rms(prec ) = 0.58482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9783
  2.5289  2.4092  1.1415  1.1415  0.6776  0.6776  0.1804  0.6708  0.6708  0.4351
  0.2275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.31524578
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11174628
  PAW double counting   =      1560.88372226    -1583.12385790
  entropy T*S    EENTRO =        -0.10731405
  eigenvalues    EBANDS =        39.12076649
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22396312 eV

  energy without entropy =      -25.11664907  energy(sigma->0) =      -25.18819177


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.05
    MIXING:  cpu time    0.15: real time    0.05
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    0.57

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2613043E-02  (-0.2735074E-02)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7848159 magnetization 

 Broyden mixing:
  rms(total) = 0.20349E+00    rms(broyden)= 0.20061E+00
  rms(prec ) = 0.55986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0113
  2.5914  2.0884  2.0884  0.9356  0.8441  0.8441  0.6670  0.6670  0.1804  0.5887
  0.4135  0.2270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.26530476
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10884424
  PAW double counting   =      1560.69219722    -1582.85045037
  entropy T*S    EENTRO =        -0.07659659
  eigenvalues    EBANDS =        38.96374063
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22135008 eV

  energy without entropy =      -25.14475349  energy(sigma->0) =      -25.19581788


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5061056E-02  (-0.6897336E-03)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7510988 magnetization 

 Broyden mixing:
  rms(total) = 0.15403E+00    rms(broyden)= 0.15123E+00
  rms(prec ) = 0.42271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0878
  3.1839  2.6107  2.0333  1.0310  0.9305  0.9305  0.6738  0.6738  0.1804  0.7546
  0.5116  0.2270  0.3998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.31024483
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11127031
  PAW double counting   =      1560.84139729    -1583.06562638
  entropy T*S    EENTRO =        -0.10708597
  eigenvalues    EBANDS =        39.10778100
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21628902 eV

  energy without entropy =      -25.10920305  energy(sigma->0) =      -25.18059370


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




----------------------------------------- Iteration    2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1664793E-02  (-0.4789332E-03)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7797692 magnetization 

 Broyden mixing:
  rms(total) = 0.14934E+00    rms(broyden)= 0.14726E+00
  rms(prec ) = 0.41108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0800
  3.3058  2.5491  2.1497  1.0514  1.0514  0.9830  0.6760  0.6760  0.1804  0.7013
  0.7013  0.4822  0.2270  0.3847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.27784823
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10932354
  PAW double counting   =      1560.71709082    -1582.87952603
  entropy T*S    EENTRO =        -0.08454651
  eigenvalues    EBANDS =        38.99466262
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21462423 eV

  energy without entropy =      -25.13007772  energy(sigma->0) =      -25.18644206


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




----------------------------------------- Iteration    2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2735207E-02  (-0.3631435E-03)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7553299 magnetization 

 Broyden mixing:
  rms(total) = 0.10931E+00    rms(broyden)= 0.10724E+00
  rms(prec ) = 0.29976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1213
  3.4718  2.5455  2.0794  1.5452  1.1213  1.1213  0.6745  0.6745  0.1804  0.7898
  0.7898  0.7247  0.2270  0.4862  0.3874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.30577678
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11088789
  PAW double counting   =      1560.81479799    -1583.02634843
  entropy T*S    EENTRO =        -0.10607523
  eigenvalues    EBANDS =        39.09440597
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21188902 eV

  energy without entropy =      -25.10581379  energy(sigma->0) =      -25.17653061


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




----------------------------------------- Iteration    2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9215667E-03  (-0.2521708E-03)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7759199 magnetization 

 Broyden mixing:
  rms(total) = 0.10839E+00    rms(broyden)= 0.10691E+00
  rms(prec ) = 0.29849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1079
  3.5697  2.5663  2.0874  1.8661  1.0842  1.0842  0.6731  0.6731  0.8081  0.8081
  0.1804  0.7274  0.5477  0.2270  0.4454  0.3779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.28565025
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10963908
  PAW double counting   =      1560.73551657    -1582.90237387
  entropy T*S    EENTRO =        -0.08976580
  eigenvalues    EBANDS =        39.01544725
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21096746 eV

  energy without entropy =      -25.12120166  energy(sigma->0) =      -25.18104552


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




----------------------------------------- Iteration    2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1456175E-02  (-0.1854253E-03)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7584776 magnetization 

 Broyden mixing:
  rms(total) = 0.76085E-01    rms(broyden)= 0.74568E-01
  rms(prec ) = 0.20841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  3.2112  2.5041  2.2476  2.2476  1.5589  0.1804  0.6734  0.6734  0.9530  0.9530
  0.9465  0.8351  0.8351  0.5628  0.2270  0.4613  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.30325116
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11065802
  PAW double counting   =      1560.80006566    -1583.00265821
  entropy T*S    EENTRO =        -0.10482308
  eigenvalues    EBANDS =        39.08427793
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20951128 eV

  energy without entropy =      -25.10468820  energy(sigma->0) =      -25.17457025


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




----------------------------------------- Iteration    2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4701653E-03  (-0.1287261E-03)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7730722 magnetization 

 Broyden mixing:
  rms(total) = 0.78033E-01    rms(broyden)= 0.77008E-01
  rms(prec ) = 0.21504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  3.2697  2.4510  2.3013  2.3013  1.7267  1.0844  1.0844  0.9872  0.6738  0.6738
  0.1804  0.7542  0.7542  0.6417  0.6417  0.2270  0.3817  0.4636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.29053032
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10984727
  PAW double counting   =      1560.74915812    -1582.91984588
  entropy T*S    EENTRO =        -0.09319709
  eigenvalues    EBANDS =        39.02930722
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20904112 eV

  energy without entropy =      -25.11584403  energy(sigma->0) =      -25.17797542


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




----------------------------------------- Iteration    2(  20)  ---------------------------------------


    POTLOK:  cpu time    0.42: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7689230E-03  (-0.9241923E-04)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7607778 magnetization 

 Broyden mixing:
  rms(total) = 0.51890E-01    rms(broyden)= 0.50786E-01
  rms(prec ) = 0.14193E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1815
  2.9080  2.9080  2.7011  2.2478  2.2478  1.0864  1.0864  0.6734  0.6734  0.9831
  0.8317  0.8317  0.1804  0.2270  0.6222  0.6222  0.3806  0.4909  0.7459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.30184397
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11052112
  PAW double counting   =      1560.79217106    -1582.98840207
  entropy T*S    EENTRO =        -0.10363928
  eigenvalues    EBANDS =        39.07670138
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20827219 eV

  energy without entropy =      -25.10463292  energy(sigma->0) =      -25.17372577


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




----------------------------------------- Iteration    2(  21)  ---------------------------------------


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2212017E-03  (-0.6394159E-04)
 number of electron   23.9999997 magnetization 
 augmentation part    12.7709951 magnetization 

 Broyden mixing:
  rms(total) = 0.55900E-01    rms(broyden)= 0.55200E-01
  rms(prec ) = 0.15416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2286
  3.3221  3.3221  2.8101  2.2119  2.2119  1.0948  1.0948  0.9812  0.9812  0.6734
  0.6734  0.1804  0.9575  0.7773  0.7773  0.6690  0.2270  0.5092  0.3804  0.7160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.29384840
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10999801
  PAW double counting   =      1560.75928083    -1582.93308120
  entropy T*S    EENTRO =        -0.09546529
  eigenvalues    EBANDS =        39.03884551
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20805099 eV

  energy without entropy =      -25.11258570  energy(sigma->0) =      -25.17622923


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




----------------------------------------- Iteration    2(  22)  ---------------------------------------


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4033800E-03  (-0.4504710E-04)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7624252 magnetization 

 Broyden mixing:
  rms(total) = 0.34609E-01    rms(broyden)= 0.33804E-01
  rms(prec ) = 0.94462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2444
  3.6545  3.6545  2.6760  2.1626  2.1626  1.1740  1.1740  0.9658  0.9658  0.6735
  0.6735  0.1804  0.9535  0.7378  0.7378  0.2270  0.7465  0.7465  0.5264  0.3807
  0.9592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.30122927
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11044777
  PAW double counting   =      1560.78799688    -1582.97981018
  entropy T*S    EENTRO =        -0.10265221
  eigenvalues    EBANDS =        39.07137984
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20764761 eV

  energy without entropy =      -25.10499540  energy(sigma->0) =      -25.17343021


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




----------------------------------------- Iteration    2(  23)  ---------------------------------------


    POTLOK:  cpu time    0.42: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.42

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9522824E-04  (-0.3020064E-04)
 number of electron   23.9999998 magnetization 
 augmentation part    12.7624252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1521.55875673
  -1/2 Hartree   DENC   =      -449.29623810
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11011198
  PAW double counting   =      1560.76679771    -1582.94301003
  entropy T*S    EENTRO =        -0.09697483
  eigenvalues    EBANDS =        39.04554133
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.20755238 eV

  energy without entropy =      -25.11057755  energy(sigma->0) =      -25.17522744


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -45.2405       2 -45.6251       3 -45.6251
 
 
 
 E-fermi :   4.0436     XC(G=0): -11.2367     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4589      2.00000
      2       0.0301      2.00000
      3       0.2952      2.00000
      4       0.9976      2.00000
      5       1.4484      2.00000
      6       2.3023      2.00000
      7       2.3478      2.00000
      8       2.5277      2.00000
      9       2.7518      2.00000
     10       3.0246      2.00000
     11       3.2269      2.00000
     12       4.0053      1.31785
     13       4.0809      0.69010
     14       4.5063     -0.00511
     15       4.5343     -0.00284
     16       5.1899      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
 
 pseudopotential strength for first ion, spin component:           1
 -6.024   0.000   0.000   0.170   0.000  -0.526   0.000   0.000
  0.000  -5.985   0.106   0.000  -0.183   0.000  -0.534  -0.031
  0.000   0.106  -5.925   0.000   0.019   0.000  -0.031  -0.553
  0.170   0.000   0.000  -6.024   0.000  -0.049   0.000   0.000
  0.000  -0.183   0.019   0.000  -5.947   0.000   0.055  -0.004
 -0.526   0.000   0.000  -0.049   0.000   0.893   0.000   0.000
  0.000  -0.534  -0.031   0.000   0.055   0.000   0.894   0.010
  0.000  -0.031  -0.553   0.000  -0.004   0.000   0.010   0.900
 -0.049   0.000   0.000  -0.526   0.000   0.014   0.000   0.000
  0.000   0.055  -0.004   0.000  -0.548   0.000  -0.016   0.001
  0.000  -0.055  -0.001   0.000   0.001   0.000   0.015  -0.001
  0.000   0.006   0.000   0.000  -0.001   0.000  -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
 total augmentation occupancy for first ion, spin component:           1
  1.354   0.000   0.000  -0.051   0.000   0.249   0.000   0.000  -0.120   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.182   0.115   0.000  -0.199   0.000   0.000  -0.013   0.000   0.022  -0.211   0.006   0.000   0.000   0.000   0.000
  0.000   0.115   1.760   0.000  -0.017   0.000   0.003   0.284   0.000  -0.032  -0.101  -0.014   0.000   0.000   0.000   0.000
 -0.051   0.000   0.000   1.354   0.000  -0.120   0.000   0.000   0.249   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.199  -0.017   0.000   1.780   0.000  -0.006  -0.032   0.000   0.321   0.174   0.025   0.000   0.000   0.000   0.000
  0.249   0.000   0.000  -0.120   0.000   0.055   0.000   0.000  -0.042   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.003   0.000  -0.006   0.000   0.109  -0.033   0.000   0.057  -0.188   0.020   0.000   0.000   0.000   0.000
  0.000  -0.013   0.284   0.000  -0.032   0.000  -0.033   0.095   0.000  -0.083  -0.040   0.026   0.000   0.000   0.000   0.000
 -0.120   0.000   0.000   0.249   0.000  -0.042   0.000   0.000   0.055   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.022  -0.032   0.000   0.321   0.000   0.057  -0.083   0.000   0.191   0.070  -0.045   0.000   0.000   0.000   0.000
  0.000  -0.211  -0.101   0.000   0.174   0.000  -0.188  -0.040   0.000   0.070   1.250  -0.408   0.000   0.000   0.000   0.000
  0.000   0.006  -0.014   0.000   0.025   0.000   0.020   0.026   0.000  -0.045  -0.408   0.165   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121  -0.069   0.000  -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  -0.069   0.121   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.173   0.000
  0.000   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   0.000
  0.000   0.000   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
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.207552 eV

  energy  without entropy=      -25.110578  energy(sigma->0) =      -25.175227
 
    CHARGE:  cpu time    0.18: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.16: real time    0.16
    STRESS:  cpu time    0.51: real time    0.28
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -425.06607  -548.24671  -548.24671     0.00000   -92.46530     0.00000
  Hartree   191.68222   128.93836   128.93836     0.00000   -42.14999     0.00000
  E(xc)    -117.93703  -116.61620  -116.61620     0.00000    -0.10260     0.00000
  Local     -32.53281   161.64872   161.64872     0.00000   129.42631     0.00000
  n-local  -101.92296  -100.72111  -100.72111     0.00000    -4.09802     0.00000
  augment   116.24536   108.99549   108.99552     0.00001     2.99386     0.00000
  Kinetic   222.67600   222.61808   222.61808     0.00000     5.51733     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.70519    -9.23325    -9.23325     0.00000    -0.87841     0.00000
  in kB    -441.77976  -321.05490  -321.05490     0.00000   -30.54356     0.00000
  external pressure =     -361.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.191E-14 0.157E-12 0.291E-13   -.719E-14 -.533E-14 0.533E-14   0.000E+00 0.000E+00 0.103E-24   -.134E-13 -.611E-13 -.399E-13
   0.235E-12 0.699E+02 -.699E+02   0.186E-14 -.696E+02 0.696E+02   0.000E+00 -.293E+00 0.293E+00   -.591E-12 0.267E+00 -.267E+00
   0.238E-12 -.699E+02 0.699E+02   0.606E-14 0.696E+02 -.696E+02   0.646E-26 0.293E+00 -.293E+00   0.523E-12 -.267E+00 0.267E+00
 -----------------------------------------------------------------------------------------------
   0.471E-12 -.864E-12 0.142E-11   0.733E-15 0.000E+00 0.000E+00   0.646E-26 -.555E-16 -.555E-16   -.816E-13 -.122E-12 0.276E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253      3.56818      1.80940         0.000000      0.220069     -0.220069
      1.79253      1.80940      3.56818         0.000000     -0.220069      0.220069
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.6914456E+00[ 0.109E+00, 0.127E+01]  d Energy = 0.6982952E+00-0.685E-02
 d Force =-0.2068358E+02[-0.345E+02,-0.684E+01]  d Ewald  =-0.2124163E+02 0.558E+00


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


    POTLOK:  cpu time    0.46: real time    0.31


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    25.207552   25.207552

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.440137    0.000000
 NEB: distance to prev, next image, angle between     1.267956    1.267956  176.950221
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.311224    0.254113
  FORCE total and by dimension    0.440137    0.220069
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.935E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0937
 eigenvalue spectrum of G is  1.0937


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.07: real time    0.03
     LOOP+:  cpu time   30.82: real time   13.55
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.50

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4128135E-02  (-0.2131581E+00)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7494364 magnetization 

 Broyden mixing:
  rms(total) = 0.56278E-01    rms(broyden)= 0.55549E-01
  rms(prec ) = 0.16523E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.24615800
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13424132
  PAW double counting   =      1560.78533106    -1582.97419757
  entropy T*S    EENTRO =        -0.10391563
  eigenvalues    EBANDS =        38.64254208
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21177575 eV

  energy without entropy =      -25.10786012  energy(sigma->0) =      -25.17713720


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2471081E+00  (-0.6292748E-01)
 number of electron   24.0000002 magnetization 
 augmentation part    12.8167376 magnetization 

 Broyden mixing:
  rms(total) = 0.90886E+00    rms(broyden)= 0.90620E+00
  rms(prec ) = 0.26840E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0525
  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.04965976
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12008427
  PAW double counting   =      1561.76821604    -1583.89153466
  entropy T*S    EENTRO =         0.06212708
  eigenvalues    EBANDS =        37.98150215
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.45888389 eV

  energy without entropy =      -25.52101097  energy(sigma->0) =      -25.47959292


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.67: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    0.55

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1762541E+00  (-0.2058542E+00)
 number of electron   24.0000008 magnetization 
 augmentation part    12.7282836 magnetization 

 Broyden mixing:
  rms(total) = 0.43335E+00    rms(broyden)= 0.42278E+00
  rms(prec ) = 0.11918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0666
  0.0308  0.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.10741577
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12726544
  PAW double counting   =      1561.99464618    -1584.33567485
  entropy T*S    EENTRO =        -0.09544946
  eigenvalues    EBANDS =        38.58361762
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28262983 eV

  energy without entropy =      -25.18718037  energy(sigma->0) =      -25.25081335


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




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


    POTLOK:  cpu time    0.34: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4948813E-02  (-0.1208419E+00)
 number of electron   24.0000004 magnetization 
 augmentation part    12.8074824 magnetization 

 Broyden mixing:
  rms(total) = 0.42070E+00    rms(broyden)= 0.41564E+00
  rms(prec ) = 0.11620E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4275
  1.1106  0.0331  0.1387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.05788528
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12324413
  PAW double counting   =      1561.89518821    -1584.00846376
  entropy T*S    EENTRO =        -0.03325829
  eigenvalues    EBANDS =        38.25311297
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27768102 eV

  energy without entropy =      -25.24442273  energy(sigma->0) =      -25.26659492


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




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


    POTLOK:  cpu time    0.40: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4030255E-01  (-0.3073944E-02)
 number of electron   24.0000007 magnetization 
 augmentation part    12.7419691 magnetization 

 Broyden mixing:
  rms(total) = 0.19317E+00    rms(broyden)= 0.18690E+00
  rms(prec ) = 0.52279E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  1.5976  0.0330  0.1285  0.7218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.28500559
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13555384
  PAW double counting   =      1562.84769955    -1585.18814330
  entropy T*S    EENTRO =        -0.10688138
  eigenvalues    EBANDS =        38.80901742
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23737847 eV

  energy without entropy =      -25.13049709  energy(sigma->0) =      -25.20175134


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5394579E-02  (-0.1357046E-02)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7862258 magnetization 

 Broyden mixing:
  rms(total) = 0.25576E+00    rms(broyden)= 0.25321E+00
  rms(prec ) = 0.70533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8378
  2.4826  0.0330  0.1269  0.7732  0.7732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.21965883
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13174011
  PAW double counting   =      1563.02910203    -1585.24009483
  entropy T*S    EENTRO =        -0.06797792
  eigenvalues    EBANDS =        38.58452455
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23198389 eV

  energy without entropy =      -25.16400598  energy(sigma->0) =      -25.20932459


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1211829E-01  (-0.7237012E-03)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7544593 magnetization 

 Broyden mixing:
  rms(total) = 0.81253E-01    rms(broyden)= 0.76613E-01
  rms(prec ) = 0.21330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.5250  0.0330  0.1267  0.8881  0.8881  0.4294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.21661837
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13252619
  PAW double counting   =      1563.34954464    -1585.65403504
  entropy T*S    EENTRO =        -0.10511284
  eigenvalues    EBANDS =        38.72344881
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21986560 eV

  energy without entropy =      -25.11475277  energy(sigma->0) =      -25.18482799


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6833200E-03  (-0.4019993E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7781972 magnetization 

 Broyden mixing:
  rms(total) = 0.16789E+00    rms(broyden)= 0.16670E+00
  rms(prec ) = 0.46608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9590
  2.5506  1.3552  1.3552  0.0330  0.1267  0.7839  0.5083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.20850675
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13170321
  PAW double counting   =      1563.43970394    -1585.67915313
  entropy T*S    EENTRO =        -0.08242949
  eigenvalues    EBANDS =        38.62911894
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21918228 eV

  energy without entropy =      -25.13675280  energy(sigma->0) =      -25.19170579


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4390484E-02  (-0.2268256E-03)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7598628 magnetization 

 Broyden mixing:
  rms(total) = 0.28776E-01    rms(broyden)= 0.24107E-01
  rms(prec ) = 0.66680E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8645
  2.5568  1.3739  1.3739  0.0330  0.7660  0.5280  0.1267  0.1580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.21428222
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13239550
  PAW double counting   =      1563.54195209    -1585.83064318
  entropy T*S    EENTRO =        -0.10249264
  eigenvalues    EBANDS =        38.70789766
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21479180 eV

  energy without entropy =      -25.11229916  energy(sigma->0) =      -25.18062759


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3529495E-03  (-0.1316927E-03)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7734740 magnetization 

 Broyden mixing:
  rms(total) = 0.11721E+00    rms(broyden)= 0.11664E+00
  rms(prec ) = 0.32646E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  2.5585  1.7862  1.1395  0.7672  0.7672  0.0330  0.8230  0.1267  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.21521852
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13211246
  PAW double counting   =      1563.55041686    -1585.80099733
  entropy T*S    EENTRO =        -0.08920417
  eigenvalues    EBANDS =        38.65736494
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21514475 eV

  energy without entropy =      -25.12594058  energy(sigma->0) =      -25.18541003


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.20: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1880781E-02  (-0.7587907E-04)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7627218 magnetization 

 Broyden mixing:
  rms(total) = 0.10264E-01    rms(broyden)= 0.44322E-02
  rms(prec ) = 0.12752E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  2.8150  2.0697  2.0697  1.1316  1.1316  0.0330  0.8689  0.1267  0.5193  0.3753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.21998957
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13254064
  PAW double counting   =      1563.58636760    -1585.86423918
  entropy T*S    EENTRO =        -0.10053966
  eigenvalues    EBANDS =        38.70221519
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21326397 eV

  energy without entropy =      -25.11272431  energy(sigma->0) =      -25.17975075


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4051580E-03  (-0.4521684E-04)
 number of electron   24.0000005 magnetization 
 augmentation part    12.7706819 magnetization 

 Broyden mixing:
  rms(total) = 0.86780E-01    rms(broyden)= 0.86520E-01
  rms(prec ) = 0.24219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0976
  2.7859  2.3411  2.3411  0.0330  1.1466  1.1466  0.8624  0.1267  0.4888  0.4007
  0.4007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.22221201
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13243866
  PAW double counting   =      1563.58556301    -1585.84108340
  entropy T*S    EENTRO =        -0.09276377
  eigenvalues    EBANDS =        38.67400740
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21366913 eV

  energy without entropy =      -25.12090536  energy(sigma->0) =      -25.18274787


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    0.49

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8832740E-03  (-0.2542031E-04)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7642982 magnetization 

 Broyden mixing:
  rms(total) = 0.20737E-01    rms(broyden)= 0.19996E-01
  rms(prec ) = 0.56189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0207
  2.7833  2.4060  2.4060  1.1425  1.1425  0.8636  0.0330  0.1267  0.4893  0.3971
  0.3971  0.0613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.22630403
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13274101
  PAW double counting   =      1563.60526823    -1585.87662501
  entropy T*S    EENTRO =        -0.09931065
  eigenvalues    EBANDS =        38.70106361
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21278585 eV

  energy without entropy =      -25.11347520  energy(sigma->0) =      -25.17968230


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




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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    0.49

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2891247E-03  (-0.1514075E-04)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7689231 magnetization 

 Broyden mixing:
  rms(total) = 0.67923E-01    rms(broyden)= 0.67811E-01
  rms(prec ) = 0.18988E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0657
  2.7185  2.5933  2.5933  1.1386  1.1386  0.8776  0.7063  0.7063  0.0330  0.1267
  0.5127  0.3547  0.3547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.22831993
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13271502
  PAW double counting   =      1563.60563309    -1585.86365723
  entropy T*S    EENTRO =        -0.09479191
  eigenvalues    EBANDS =        38.68496498
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21307498 eV

  energy without entropy =      -25.11828307  energy(sigma->0) =      -25.18147767


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




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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.46

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4419918E-03  (-0.7306228E-05)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7652838 magnetization 

 Broyden mixing:
  rms(total) = 0.28410E-01    rms(broyden)= 0.28222E-01
  rms(prec ) = 0.79017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9862
  2.7553  2.5513  2.5513  1.1645  1.1114  0.8785  0.6864  0.6864  0.0330  0.1267
  0.5121  0.3570  0.3570  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.23124751
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13290529
  PAW double counting   =      1563.61769804    -1585.88497707
  entropy T*S    EENTRO =        -0.09861153
  eigenvalues    EBANDS =        38.70121879
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21263299 eV

  energy without entropy =      -25.11402146  energy(sigma->0) =      -25.17976248


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




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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.46

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1870960E-03  (-0.4092235E-05)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7677023 magnetization 

 Broyden mixing:
  rms(total) = 0.56301E-01    rms(broyden)= 0.56256E-01
  rms(prec ) = 0.15761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  3.8676  2.5949  2.4487  1.1594  1.1594  1.2924  1.0680  0.0330  0.8551  0.1267
  0.5230  0.5230  0.5206  0.3859  0.3859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.23678987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13307023
  PAW double counting   =      1563.63439235    -1585.89373705
  entropy T*S    EENTRO =        -0.09598212
  eigenvalues    EBANDS =        38.69584538
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21282008 eV

  energy without entropy =      -25.11683796  energy(sigma->0) =      -25.18082604


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.47

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2357006E-03  (-0.2169418E-05)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7657032 magnetization 

 Broyden mixing:
  rms(total) = 0.32426E-01    rms(broyden)= 0.32366E-01
  rms(prec ) = 0.90653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
  5.0245  2.6584  2.2142  1.2264  1.2264  1.2223  1.0606  0.9030  0.6022  0.6022
  0.0330  0.1267  0.5204  0.3895  0.3980  0.3980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.23581506
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13306057
  PAW double counting   =      1563.63346517    -1585.89768478
  entropy T*S    EENTRO =        -0.09825181
  eigenvalues    EBANDS =        38.70226054
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21258438 eV

  energy without entropy =      -25.11433257  energy(sigma->0) =      -25.17983378


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




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


    POTLOK:  cpu time    0.43: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.46

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1019767E-03  (-0.1290195E-05)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7670468 magnetization 

 Broyden mixing:
  rms(total) = 0.48231E-01    rms(broyden)= 0.48214E-01
  rms(prec ) = 0.13506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2310
  6.4225  2.6779  2.2873  1.1881  1.1881  1.2772  0.7674  0.7674  1.0028  0.9200
  0.0330  0.1267  0.5381  0.4824  0.4824  0.3997  0.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.23996148
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13320618
  PAW double counting   =      1563.64103408    -1585.90102625
  entropy T*S    EENTRO =        -0.09677591
  eigenvalues    EBANDS =        38.70045602
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21268636 eV

  energy without entropy =      -25.11591045  energy(sigma->0) =      -25.18042772


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




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


    POTLOK:  cpu time    0.42: real time    0.27
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.46

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1281915E-03  (-0.8205119E-06)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7658177 magnetization 

 Broyden mixing:
  rms(total) = 0.33909E-01    rms(broyden)= 0.33888E-01
  rms(prec ) = 0.94903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3685
  8.9607  2.7687  2.3825  1.4883  1.0051  1.0051  1.0574  1.0574  0.0330  0.9240
  0.9240  0.1267  0.5649  0.5649  0.5099  0.4383  0.4383  0.3835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.24064236
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13325798
  PAW double counting   =      1563.64271595    -1585.90565583
  entropy T*S    EENTRO =        -0.09812360
  eigenvalues    EBANDS =        38.70550870
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21255817 eV

  energy without entropy =      -25.11443456  energy(sigma->0) =      -25.17985030


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




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


    POTLOK:  cpu time    0.43: real time    0.28
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.40

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4932969E-04  (-0.5140242E-06)
 number of electron   24.0000006 magnetization 
 augmentation part    12.7658177 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.24339675
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13335608
  PAW double counting   =      1563.64809697    -1585.90842486
  entropy T*S    EENTRO =        -0.09733715
  eigenvalues    EBANDS =        38.70471722
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -25.21260750 eV

  energy without entropy =      -25.11527034  energy(sigma->0) =      -25.18016178


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -45.2545       2 -45.6333       3 -45.6333
 
 
 
 E-fermi :   4.0302     XC(G=0): -11.2308     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4550      2.00000
      2       0.0061      2.00000
      3       0.2947      2.00000
      4       0.9790      2.00000
      5       1.4422      2.00000
      6       2.2932      2.00000
      7       2.3576      2.00000
      8       2.5135      2.00000
      9       2.6870      2.00000
     10       3.0053      2.00000
     11       3.2129      2.00000
     12       3.9908      1.32653
     13       4.0689      0.67922
     14       4.4961     -0.00480
     15       4.5683     -0.00095
     16       5.1695      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
 
 pseudopotential strength for first ion, spin component:           1
 -6.032   0.000   0.000   0.165   0.000  -0.523   0.000   0.000
  0.000  -6.004   0.105   0.000  -0.181   0.000  -0.529  -0.031
  0.000   0.105  -5.926   0.000   0.024   0.000  -0.031  -0.552
  0.165   0.000   0.000  -6.032   0.000  -0.048   0.000   0.000
  0.000  -0.181   0.024   0.000  -5.954   0.000   0.054  -0.006
 -0.523   0.000   0.000  -0.048   0.000   0.892   0.000   0.000
  0.000  -0.529  -0.031   0.000   0.054   0.000   0.892   0.009
  0.000  -0.031  -0.552   0.000  -0.006   0.000   0.009   0.900
 -0.048   0.000   0.000  -0.523   0.000   0.014   0.000   0.000
  0.000   0.054  -0.006   0.000  -0.546   0.000  -0.016   0.001
  0.000  -0.054  -0.001   0.000   0.001   0.000   0.015  -0.001
  0.000   0.006   0.000   0.000  -0.001   0.000  -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
 total augmentation occupancy for first ion, spin component:           1
  1.355   0.000   0.000  -0.054   0.000   0.256   0.000   0.000  -0.114   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.114   0.121   0.000  -0.209   0.000   0.022  -0.018   0.000   0.031  -0.230   0.007   0.000   0.000   0.000   0.000
  0.000   0.121   1.768   0.000  -0.013   0.000   0.000   0.285   0.000  -0.035  -0.100  -0.015   0.000   0.000   0.000   0.000
 -0.054   0.000   0.000   1.355   0.000  -0.114   0.000   0.000   0.256   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.209  -0.013   0.000   1.783   0.000   0.000  -0.035   0.000   0.325   0.173   0.025   0.000   0.000   0.000   0.000
  0.256   0.000   0.000  -0.114   0.000   0.056   0.000   0.000  -0.041   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.022   0.000   0.000   0.000   0.000   0.106  -0.031   0.000   0.054  -0.187   0.020   0.000   0.000   0.000   0.000
  0.000  -0.018   0.285   0.000  -0.035   0.000  -0.031   0.094   0.000  -0.084  -0.044   0.026   0.000   0.000   0.000   0.000
 -0.114   0.000   0.000   0.256   0.000  -0.041   0.000   0.000   0.056   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.031  -0.035   0.000   0.325   0.000   0.054  -0.084   0.000   0.192   0.076  -0.046   0.000   0.000   0.000   0.000
  0.000  -0.230  -0.100   0.000   0.173   0.000  -0.187  -0.044   0.000   0.076   1.258  -0.409   0.000   0.000   0.000   0.000
  0.000   0.007  -0.015   0.000   0.025   0.000   0.020   0.026   0.000  -0.046  -0.409   0.165   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.124  -0.071   0.000  -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  -0.071   0.124   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.180   0.000
  0.000   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   0.000
  0.000   0.000   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
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.212607 eV

  energy  without entropy=      -25.115270  energy(sigma->0) =      -25.180162
 
    CHARGE:  cpu time    0.18: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.16: real time    0.16
    STRESS:  cpu time    0.51: real time    0.28
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.15010   134.15010   134.15010
  Ewald    -414.33347  -551.94093  -551.94093     0.00000   -92.57036     0.00000
  Hartree   197.52597   127.49329   127.49329     0.00000   -42.11636     0.00000
  E(xc)    -117.99722  -116.65820  -116.65820     0.00000    -0.09644     0.00000
  Local     -48.72303   166.55399   166.55399     0.00000   129.45863     0.00000
  n-local  -101.67305  -100.56352  -100.56352     0.00000    -4.14029     0.00000
  augment   116.14273   109.00915   109.00916    -0.00004     2.96582    -0.00002
  Kinetic   222.58439   222.82348   222.82347     0.00000     5.34158     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.32357    -9.13264    -9.13264     0.00000    -1.15743     0.00000
  in kB    -428.51030  -317.55644  -317.55644     0.00000   -40.24554     0.00000
  external pressure =     -354.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.320E-14 0.165E-12 0.268E-13   0.376E-14 0.160E-13 0.124E-13   0.000E+00 -.155E-24 -.414E-24   -.114E-13 -.712E-13 -.427E-13
   0.230E-12 0.745E+02 -.745E+02   -.122E-13 -.744E+02 0.744E+02   0.000E+00 -.401E+00 0.401E+00   -.106E-12 0.284E+00 -.284E+00
   0.229E-12 -.745E+02 0.745E+02   0.920E-14 0.744E+02 -.744E+02   0.000E+00 0.401E+00 -.401E+00   0.485E-13 -.284E+00 0.284E+00
 -----------------------------------------------------------------------------------------------
   0.462E-12 0.227E-11 -.703E-12   0.733E-15 0.000E+00 0.000E+00   0.000E+00 0.000E+00 0.000E+00   -.694E-13 -.137E-12 -.339E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253      3.57979      1.79779         0.000000     -0.004627      0.004627
      1.79253      1.79779      3.57979         0.000000      0.004627     -0.004627
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.5003087E-02[-0.215E-03, 0.102E-01]  d Energy = 0.5055114E-02-0.520E-04
 d Force =-0.3344018E+01[-0.345E+01,-0.323E+01]  d Ewald  =-0.3344161E+01 0.144E-03


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


    POTLOK:  cpu time    0.47: real time    0.31


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


 NEB: the previous image is higher in energy: F
 NEB: the next image is higher in energy    : F
 NEB: image is at an extrema
 NEB: diff energy (min, max):    25.212607   25.212607

 NEB: Tangent
 ----------------------------------------------
      0.00000     -0.70711     -0.70711
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000

 NEB: forces: par spring, perp REAL, dneb     0.000000    0.009255    0.000000
 NEB: distance to prev, next image, angle between     1.267551    1.267551  179.049002
 NEB: projections on to tangent (spring, REAL)     0.000000    0.000000

  FORCES: max atom, RMS     0.006544    0.005343
  FORCE total and by dimension    0.009255    0.004627
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.413E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0712
 eigenvalue spectrum of G is  1.0712


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   24.86: real time   11.32
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      172. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      130.170
                            User time (sec):      129.026
                          System time (sec):        1.144
                         Elapsed time (sec):       57.179
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       135244
                          Major page faults:            0
                 Voluntary context switches:         1343
