 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  12:06:25
 running    8 mpi-ranks, on    1 nodes
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    8 groups


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


 INCAR:
   SYSTEM = BaTiO3 cubic Born response teaching
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LCALCEPS = .FALSE.
   LEPSILON = .TRUE.

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   SHA256 =  db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b Ba_sv/POTCAR          
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Ba: 5s5p6s                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   700.8560 eV,   51.5115 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.400    partial core radius                                                         
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.800    outmost cutoff radius                                                       
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)                               
   ENMAX  =  187.181; ENMIN  =  140.386 eV                                                          
   RCLOC  =    2.516    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  351.165                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.865    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.976    radius for radial grids                                                     
   RDEPT  =    2.289    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -37249.5946   2.0000                                                             
     2  0  0.50     -5887.1925   2.0000                                                             
     2  1  1.50     -5278.3977   6.0000                                                             
     3  0  0.50     -1242.7293   2.0000                                                             
     3  1  1.50     -1047.6609   6.0000                                                             
     3  2  2.50      -764.6158  10.0000                                                             
     4  0  0.50      -243.8228   2.0000                                                             
     4  1  1.50      -180.9218   6.0000                                                             
     4  2  2.50       -89.6477  10.0000                                                             
     5  0  0.50       -33.6549   2.0000                                                             
     6  0  0.50        -3.2247   1.9900                                                             
     5  1  1.50       -18.7193   6.0000                                                             
     5  2  2.50        -2.0115   0.0100                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -33.6549039     23  2.800                                                                 
     0     -3.2246942     23  2.800                                                                 
     1    -18.7193050     23  2.700                                                                 
     1     27.2116520     23  2.700                                                                 
     2     -2.0115002     23  2.700                                                                 
     2      0.3057420     23  2.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
   SHA256 =  f757a1b2c6d082f4c628fa3d987464a8763bf92e53844ac0500b0e2ddc9ce5c0 Ti_pv/POTCAR          
   COPYR  = (c) Copyright 07Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Ti: d3 s1                                                                                
   LEXCH  = PE                                                                                      
   EATOM  =  1042.5995 eV,   76.6289 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ti_pv 07Sep2000                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =   47.880; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.500    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  222.335; ENMIN  =  166.751 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  482.848                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.564    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.538    radius for radial grids                                                     
   RDEPT  =    1.952    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    8 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -4865.3608   2.0000                                                             
     2  0  0.50      -533.1368   2.0000                                                             
     2  1  1.50      -440.5031   6.0000                                                             
     3  0  0.50       -59.3186   2.0000                                                             
     3  1  1.50       -35.7012   6.0000                                                             
     3  2  2.50        -1.9157   3.0000                                                             
     4  0  0.50        -3.7291   1.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -35.7012140     23  2.300                                                                 
     1     -1.3605826     23  2.300                                                                 
     2     -1.9156996     23  2.500                                                                 
     2     -0.4063033     23  2.500                                                                 
     0     -3.7290856     23  2.500                                                                 
     0     20.4087390     23  2.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Ba_sv 06Sep2000               :
 energy of atom  1       EATOM= -700.8560
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Ti_pv 07Sep2000               :
 energy of atom  2       EATOM=-1042.5995
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: Ba Ti O
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   3 2.84   4 2.84   5 2.84   4 2.84   5 2.84   3 2.84   5 2.84   5 2.84
                             3 2.84   4 2.84   4 2.84   3 2.84   2 3.48   2 3.48   2 3.48   2 3.48
   2  0.500  0.500  0.500-   3 2.01   4 2.01   5 2.01   3 2.01   4 2.01   5 2.01   1 3.48   1 3.48
                             1 3.48   1 3.48   1 3.48   1 3.48   1 3.48   1 3.48
   3  0.500  0.500  0.000-   2 2.01   2 2.01   1 2.84   1 2.84   1 2.84   1 2.84
   4  0.500  0.000  0.500-   2 2.01   2 2.01   1 2.84   1 2.84   1 2.84   1 2.84
   5  0.000  0.500  0.500-   2 2.01   2 2.01   1 2.84   1 2.84   1 2.84   1 2.84
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      64.9648

  direct lattice vectors                    reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.500000000  0.500000000  0.500000000
     0.500000000  0.500000000  0.000000000
     0.500000000  0.000000000  0.500000000
     0.000000000  0.500000000  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.035536603  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.035536603  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.035536603     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.035536603  0.035536603  0.035536603

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      6.000000
  0.285714  0.000000  0.000000      6.000000
  0.428571  0.000000  0.000000      6.000000
  0.142857  0.142857  0.000000     12.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
  0.285714  0.285714  0.000000     12.000000
  0.428571  0.285714  0.000000     24.000000
  0.428571  0.428571  0.000000     12.000000
  0.142857  0.142857  0.142857      8.000000
  0.285714  0.142857  0.142857     24.000000
  0.428571  0.142857  0.142857     24.000000
  0.285714  0.285714  0.142857     24.000000
  0.428571  0.285714  0.142857     48.000000
  0.428571  0.428571  0.142857     24.000000
  0.285714  0.285714  0.285714      8.000000
  0.428571  0.285714  0.285714     24.000000
  0.428571  0.428571  0.285714     24.000000
  0.428571  0.428571  0.428571      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035537  0.000000  0.000000      6.000000
  0.071073  0.000000  0.000000      6.000000
  0.106610  0.000000  0.000000      6.000000
  0.035537  0.035537  0.000000     12.000000
  0.071073  0.035537  0.000000     24.000000
  0.106610  0.035537  0.000000     24.000000
  0.071073  0.071073  0.000000     12.000000
  0.106610  0.071073  0.000000     24.000000
  0.106610  0.106610  0.000000     12.000000
  0.035537  0.035537  0.035537      8.000000
  0.071073  0.035537  0.035537     24.000000
  0.106610  0.035537  0.035537     24.000000
  0.071073  0.071073  0.035537     24.000000
  0.106610  0.071073  0.035537     48.000000
  0.106610  0.106610  0.035537     24.000000
  0.071073  0.071073  0.071073      8.000000
  0.106610  0.071073  0.071073     24.000000
  0.106610  0.106610  0.071073     24.000000
  0.106610  0.106610  0.106610      8.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    343 k-points in 1st BZ
 the following    343 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00291545   1 t-inv F
  0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.285714  0.000000  0.000000    0.00291545   3 t-inv F
  0.428571  0.000000  0.000000    0.00291545   4 t-inv F
  0.142857  0.142857  0.000000    0.00291545   5 t-inv F
  0.285714  0.142857  0.000000    0.00291545   6 t-inv F
  0.428571  0.142857  0.000000    0.00291545   7 t-inv F
  0.285714  0.285714  0.000000    0.00291545   8 t-inv F
  0.428571  0.285714  0.000000    0.00291545   9 t-inv F
  0.428571  0.428571  0.000000    0.00291545  10 t-inv F
  0.142857  0.142857  0.142857    0.00291545  11 t-inv F
  0.285714  0.142857  0.142857    0.00291545  12 t-inv F
  0.428571  0.142857  0.142857    0.00291545  13 t-inv F
  0.285714  0.285714  0.142857    0.00291545  14 t-inv F
  0.428571  0.285714  0.142857    0.00291545  15 t-inv F
  0.428571  0.428571  0.142857    0.00291545  16 t-inv F
  0.285714  0.285714  0.285714    0.00291545  17 t-inv F
  0.428571  0.285714  0.285714    0.00291545  18 t-inv F
  0.428571  0.428571  0.285714    0.00291545  19 t-inv F
  0.428571  0.428571  0.428571    0.00291545  20 t-inv F
 -0.142857 -0.000000 -0.000000    0.00291545   2 t-inv F
  0.000000  0.142857  0.000000    0.00291545   2 t-inv F
 -0.000000 -0.142857 -0.000000    0.00291545   2 t-inv F
  0.000000  0.000000  0.142857    0.00291545   2 t-inv F
 -0.000000 -0.000000 -0.142857    0.00291545   2 t-inv F
 -0.285714 -0.000000 -0.000000    0.00291545   3 t-inv F
  0.000000  0.285714  0.000000    0.00291545   3 t-inv F
 -0.000000 -0.285714 -0.000000    0.00291545   3 t-inv F
  0.000000  0.000000  0.285714    0.00291545   3 t-inv F
 -0.000000 -0.000000 -0.285714    0.00291545   3 t-inv F
 -0.428571 -0.000000 -0.000000    0.00291545   4 t-inv F
  0.000000  0.428571  0.000000    0.00291545   4 t-inv F
 -0.000000 -0.428571 -0.000000    0.00291545   4 t-inv F
  0.000000  0.000000  0.428571    0.00291545   4 t-inv F
 -0.000000 -0.000000 -0.428571    0.00291545   4 t-inv F
 -0.142857 -0.142857 -0.000000    0.00291545   5 t-inv F
  0.000000  0.142857  0.142857    0.00291545   5 t-inv F
 -0.000000 -0.142857 -0.142857    0.00291545   5 t-inv F
  0.142857  0.000000  0.142857    0.00291545   5 t-inv F
 -0.142857 -0.000000 -0.142857    0.00291545   5 t-inv F
 -0.142857  0.142857  0.000000    0.00291545   5 t-inv F
  0.142857 -0.142857 -0.000000    0.00291545   5 t-inv F
 -0.142857  0.000000  0.142857    0.00291545   5 t-inv F
  0.142857 -0.000000 -0.142857    0.00291545   5 t-inv F
 -0.000000 -0.142857  0.142857    0.00291545   5 t-inv F
  0.000000  0.142857 -0.142857    0.00291545   5 t-inv F
 -0.285714 -0.142857 -0.000000    0.00291545   6 t-inv F
  0.000000  0.285714  0.142857    0.00291545   6 t-inv F
 -0.000000 -0.285714 -0.142857    0.00291545   6 t-inv F
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 -0.428571 -0.428571 -0.285714    0.00291545  19 t-inv F
  0.285714  0.428571  0.428571    0.00291545  19 t-inv F
 -0.285714 -0.428571 -0.428571    0.00291545  19 t-inv F
  0.428571  0.285714  0.428571    0.00291545  19 t-inv F
 -0.428571 -0.285714 -0.428571    0.00291545  19 t-inv F
 -0.428571  0.428571  0.285714    0.00291545  19 t-inv F
  0.428571 -0.428571 -0.285714    0.00291545  19 t-inv F
 -0.428571  0.285714  0.428571    0.00291545  19 t-inv F
  0.428571 -0.285714 -0.428571    0.00291545  19 t-inv F
 -0.285714  0.428571  0.428571    0.00291545  19 t-inv F
  0.285714 -0.428571 -0.428571    0.00291545  19 t-inv F
 -0.428571 -0.428571  0.285714    0.00291545  19 t-inv F
  0.428571  0.428571 -0.285714    0.00291545  19 t-inv F
 -0.285714 -0.428571  0.428571    0.00291545  19 t-inv F
  0.285714  0.428571 -0.428571    0.00291545  19 t-inv F
 -0.428571 -0.285714  0.428571    0.00291545  19 t-inv F
  0.428571  0.285714 -0.428571    0.00291545  19 t-inv F
  0.428571 -0.428571  0.285714    0.00291545  19 t-inv F
 -0.428571  0.428571 -0.285714    0.00291545  19 t-inv F
  0.428571 -0.285714  0.428571    0.00291545  19 t-inv F
 -0.428571  0.285714 -0.428571    0.00291545  19 t-inv F
  0.285714 -0.428571  0.428571    0.00291545  19 t-inv F
 -0.285714  0.428571 -0.428571    0.00291545  19 t-inv F
 -0.428571 -0.428571 -0.428571    0.00291545  20 t-inv F
 -0.428571  0.428571  0.428571    0.00291545  20 t-inv F
  0.428571 -0.428571 -0.428571    0.00291545  20 t-inv F
 -0.428571 -0.428571  0.428571    0.00291545  20 t-inv F
  0.428571  0.428571 -0.428571    0.00291545  20 t-inv F
  0.428571 -0.428571  0.428571    0.00291545  20 t-inv F
 -0.428571  0.428571 -0.428571    0.00291545  20 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31769
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               1   1   3
   NGX,Y,Z   is equivalent  to a cutoff of  13.23, 13.23, 13.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.47, 26.47, 26.47 a.u.

 SYSTEM =  BaTiO3 cubic Born response teaching     
 POSCAR =  Ba Ti O                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.69  7.69  7.69*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      8    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   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 = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 137.33 47.88 16.00
  Ionic Valenz
   ZVAL   =  10.00 10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      38.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.99        87.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.369126  2.587272 25.504190  1.874505
  Thomas-Fermi vector in A             =   2.495029
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     T    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
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 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            5
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       64.96
      direct lattice vectors                 reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.03553660  0.00000000  0.00000000       0.017
   0.07107321  0.00000000  0.00000000       0.017
   0.10660981  0.00000000  0.00000000       0.017
   0.03553660  0.03553660  0.00000000       0.035
   0.07107321  0.03553660  0.00000000       0.070
   0.10660981  0.03553660  0.00000000       0.070
   0.07107321  0.07107321  0.00000000       0.035
   0.10660981  0.07107321  0.00000000       0.070
   0.10660981  0.10660981  0.00000000       0.035
   0.03553660  0.03553660  0.03553660       0.023
   0.07107321  0.03553660  0.03553660       0.070
   0.10660981  0.03553660  0.03553660       0.070
   0.07107321  0.07107321  0.03553660       0.070
   0.10660981  0.07107321  0.03553660       0.140
   0.10660981  0.10660981  0.03553660       0.070
   0.07107321  0.07107321  0.07107321       0.023
   0.10660981  0.07107321  0.07107321       0.070
   0.10660981  0.10660981  0.07107321       0.070
   0.10660981  0.10660981  0.10660981       0.023
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.017
   0.28571429  0.00000000  0.00000000       0.017
   0.42857143  0.00000000  0.00000000       0.017
   0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
   0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.28571429  0.00000000       0.070
   0.42857143  0.42857143  0.00000000       0.035
   0.14285714  0.14285714  0.14285714       0.023
   0.28571429  0.14285714  0.14285714       0.070
   0.42857143  0.14285714  0.14285714       0.070
   0.28571429  0.28571429  0.14285714       0.070
   0.42857143  0.28571429  0.14285714       0.140
   0.42857143  0.42857143  0.14285714       0.070
   0.28571429  0.28571429  0.28571429       0.023
   0.42857143  0.28571429  0.28571429       0.070
   0.42857143  0.42857143  0.28571429       0.070
   0.42857143  0.42857143  0.42857143       0.023
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.01000000  2.01000000  2.01000000
   2.01000000  2.01000000  0.00000000
   2.01000000  0.00000000  2.01000000
   0.00000000  2.01000000  2.01000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1935
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1895
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    1907
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    1904
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    1901
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    1916
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    1903
 k-point     8 :   0.2857 0.2857 0.0000  plane waves:    1895
 k-point     9 :   0.4286 0.2857 0.0000  plane waves:    1902
 k-point    10 :   0.4286 0.4286 0.0000  plane waves:    1913
 k-point    11 :   0.1429 0.1429 0.1429  plane waves:    1905
 k-point    12 :   0.2857 0.1429 0.1429  plane waves:    1901
 k-point    13 :   0.4286 0.1429 0.1429  plane waves:    1904
 k-point    14 :   0.2857 0.2857 0.1429  plane waves:    1897
 k-point    15 :   0.4286 0.2857 0.1429  plane waves:    1905
 k-point    16 :   0.4286 0.4286 0.1429  plane waves:    1913
 k-point    17 :   0.2857 0.2857 0.2857  plane waves:    1908
 k-point    18 :   0.4286 0.2857 0.2857  plane waves:    1901
 k-point    19 :   0.4286 0.4286 0.2857  plane waves:    1886
 k-point    20 :   0.4286 0.4286 0.4286  plane waves:    1887

 maximum and minimum number of plane-waves per node :      1935     1886

 maximum number of plane-waves:      1935
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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 MPI-rank0    53621. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16881. kBytes
   fftplans                                :       1270. kBytes
   grid                                    :       3473. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :       1920. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      38.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3877 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.441
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0011: real time      0.0012


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0236: real time      0.0262
    SETDIJ:  cpu time      0.1374: real time      0.1374
     EDDAV:  cpu time      0.3186: real time      0.3229
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4800: real time      0.4869

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.4293376E+03  (-0.2052798E+04)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.52387139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.48288391
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00525825
  eigenvalues    EBANDS =       137.26302261
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       429.33757131 eV

  energy without entropy =      429.34282955  energy(sigma->0) =      429.34020043


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




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


     EDDAV:  cpu time      0.2870: real time      0.2908
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2873: real time      0.2911

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4409704E+03  (-0.4308736E+03)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.52387139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.48288391
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00052433
  eigenvalues    EBANDS =      -303.71215362
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.63287101 eV

  energy without entropy =      -11.63234668  energy(sigma->0) =      -11.63260884


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




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


     EDDAV:  cpu time      0.2595: real time      0.2596
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2597: real time      0.2598

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3814540E+02  (-0.3776310E+02)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.52387139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.48288391
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -341.85807334
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.77826639 eV

  energy without entropy =      -49.77826639  energy(sigma->0) =      -49.77826639


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




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


     EDDAV:  cpu time      0.3183: real time      0.3184
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3185: real time      0.3186

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1246533E+01  (-0.1243762E+01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.52387139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.48288391
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -343.10460677
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -51.02479983 eV

  energy without entropy =      -51.02479983  energy(sigma->0) =      -51.02479983


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




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


     EDDAV:  cpu time      0.2940: real time      0.2941
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0254: real time      0.0254
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3209: real time      0.3211

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2130502E-01  (-0.2130200E-01)
 number of electron      38.0000008 magnetization 
 augmentation part        4.7423156 magnetization 

 Broyden mixing:
  rms(total) = 0.27056E+01    rms(broyden)= 0.27054E+01
  rms(prec ) = 0.52500E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.52387139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.48288391
  PAW double counting   =      2375.87059045    -2378.00600431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -343.12591180
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -51.04610485 eV

  energy without entropy =      -51.04610485  energy(sigma->0) =      -51.04610485


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




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


    POTLOK:  cpu time      0.0216: real time      0.0216
    SETDIJ:  cpu time      0.1366: real time      0.1366
     EDDAV:  cpu time      0.3283: real time      0.3284
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0224
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.5104: real time      0.5104

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1096714E+02  (-0.6636503E+01)
 number of electron      38.0000004 magnetization 
 augmentation part        4.9771709 magnetization 

 Broyden mixing:
  rms(total) = 0.97037E+00    rms(broyden)= 0.96966E+00
  rms(prec ) = 0.16859E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -651.11734581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.81732933
  PAW double counting   =      2841.60131093    -2848.39654465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -313.23992546
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.07896736 eV

  energy without entropy =      -40.07896736  energy(sigma->0) =      -40.07896736


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




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


    POTLOK:  cpu time      0.0192: real time      0.0193
    SETDIJ:  cpu time      0.1361: real time      0.1361
     EDDAV:  cpu time      0.2867: real time      0.2868
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0224: real time      0.0224
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.4658: real time      0.4659

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3997327E-01  (-0.9658118E+00)
 number of electron      38.0000005 magnetization 
 augmentation part        4.6465273 magnetization 

 Broyden mixing:
  rms(total) = 0.81172E+00    rms(broyden)= 0.81170E+00
  rms(prec ) = 0.11426E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5235
  0.6853  2.3618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -645.44357208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.16020287
  PAW double counting   =      3095.19049824    -3102.35212351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -317.93015443
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.11894063 eV

  energy without entropy =      -40.11894063  energy(sigma->0) =      -40.11894063


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




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


    POTLOK:  cpu time      0.0192: real time      0.0193
    SETDIJ:  cpu time      0.1362: real time      0.1363
     EDDAV:  cpu time      0.2917: real time      0.2917
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0222: real time      0.0222
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.4707: real time      0.4708

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2201349E+00  (-0.7397438E-01)
 number of electron      38.0000005 magnetization 
 augmentation part        4.7634978 magnetization 

 Broyden mixing:
  rms(total) = 0.32078E+00    rms(broyden)= 0.32077E+00
  rms(prec ) = 0.41345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1495
  1.9557  0.9276  0.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -637.73827160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.83292875
  PAW double counting   =      3310.98590861    -3319.08478414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.15079568
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.89880578 eV

  energy without entropy =      -39.89880578  energy(sigma->0) =      -39.89880578


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




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


    POTLOK:  cpu time      0.0191: real time      0.0192
    SETDIJ:  cpu time      0.1363: real time      0.1363
     EDDAV:  cpu time      0.2999: real time      0.2999
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0222: real time      0.0222
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.4791: real time      0.4791

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.9459416E-02  (-0.1926976E-01)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8421048 magnetization 

 Broyden mixing:
  rms(total) = 0.84915E-01    rms(broyden)= 0.84899E-01
  rms(prec ) = 0.18162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3009
  2.5569  0.6258  1.0104  1.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -632.10921419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.59108827
  PAW double counting   =      3572.41444879    -3581.61617057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.42570695
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88934636 eV

  energy without entropy =      -39.88934636  energy(sigma->0) =      -39.88934636


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




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


    POTLOK:  cpu time      0.0192: real time      0.0193
    SETDIJ:  cpu time      0.1362: real time      0.1362
     EDDAV:  cpu time      0.2856: real time      0.2856
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0247: real time      0.0247
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.4672: real time      0.4673

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.5385109E-02  (-0.2615087E-02)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8199724 magnetization 

 Broyden mixing:
  rms(total) = 0.49517E-01    rms(broyden)= 0.49514E-01
  rms(prec ) = 0.76910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
  2.6542  1.2519  1.2519  0.6240  0.8566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -633.29902557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.66639639
  PAW double counting   =      3654.05845592    -3663.58708490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.97891137
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88396125 eV

  energy without entropy =      -39.88396125  energy(sigma->0) =      -39.88396125


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




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


    POTLOK:  cpu time      0.0204: real time      0.0205
    SETDIJ:  cpu time      0.1364: real time      0.1364
     EDDAV:  cpu time      0.3025: real time      0.3037
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0222: real time      0.0223
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.4831: real time      0.4844

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2025814E-02  (-0.9252948E-03)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8076054 magnetization 

 Broyden mixing:
  rms(total) = 0.16371E-01    rms(broyden)= 0.16368E-01
  rms(prec ) = 0.24755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
  2.6708  2.6708  0.6242  0.8414  1.1464  1.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -634.81889125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.75435708
  PAW double counting   =      3645.25005810    -3654.74019482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.58347284
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88193544 eV

  energy without entropy =      -39.88193544  energy(sigma->0) =      -39.88193544


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




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


    POTLOK:  cpu time      0.0190: real time      0.0191
    SETDIJ:  cpu time      0.1361: real time      0.1361
     EDDAV:  cpu time      0.3034: real time      0.3034
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0232: real time      0.0232
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.4833: real time      0.4834

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4812869E-03  (-0.2512829E-03)
 number of electron      38.0000005 magnetization 
 augmentation part        4.7975046 magnetization 

 Broyden mixing:
  rms(total) = 0.23906E-01    rms(broyden)= 0.23905E-01
  rms(prec ) = 0.46309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4390
  2.6305  2.6305  1.2437  1.2437  0.9657  0.6326  0.7268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -635.37743023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.77660310
  PAW double counting   =      3629.43308112    -3638.82836003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.14251897
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88241672 eV

  energy without entropy =      -39.88241672  energy(sigma->0) =      -39.88241672


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




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


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.1365: real time      0.1365
     EDDAV:  cpu time      0.2877: real time      0.2878
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0221: real time      0.0222
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.4691: real time      0.4692

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.5312010E-03  (-0.1280287E-03)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8050607 magnetization 

 Broyden mixing:
  rms(total) = 0.62142E-03    rms(broyden)= 0.61208E-03
  rms(prec ) = 0.10900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4038
  2.7331  2.1282  1.7642  1.1594  1.1594  0.9272  0.6318  0.7272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -635.04896978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.76491562
  PAW double counting   =      3635.90976232    -3645.33754880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.42625317
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88188552 eV

  energy without entropy =      -39.88188552  energy(sigma->0) =      -39.88188552


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




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


    POTLOK:  cpu time      0.0190: real time      0.0191
    SETDIJ:  cpu time      0.1360: real time      0.1360
     EDDAV:  cpu time      0.2711: real time      0.2711
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0221: real time      0.0221
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.4498: real time      0.4498

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2650419E-05  (-0.2437195E-05)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8056077 magnetization 

 Broyden mixing:
  rms(total) = 0.12839E-02    rms(broyden)= 0.12837E-02
  rms(prec ) = 0.21629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6051
  3.6890  2.4986  2.4986  1.2617  1.2617  1.0168  0.6308  0.7575  0.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -635.00086101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.76246908
  PAW double counting   =      3636.20994657    -3645.64116137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.46848972
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88188817 eV

  energy without entropy =      -39.88188817  energy(sigma->0) =      -39.88188817


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




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


    POTLOK:  cpu time      0.0190: real time      0.0191
    SETDIJ:  cpu time      0.1363: real time      0.1363
     EDDAV:  cpu time      0.2734: real time      0.2734
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0221: real time      0.0221
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.4524: real time      0.4525

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1248671E-05  (-0.3355882E-06)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8054068 magnetization 

 Broyden mixing:
  rms(total) = 0.24479E-03    rms(broyden)= 0.24478E-03
  rms(prec ) = 0.52119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
  3.1216  2.3951  2.3951  1.3111  1.3111  0.6310  1.0112  1.0112  0.7381  0.8307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -635.01385482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.76321449
  PAW double counting   =      3635.59016610    -3645.02181853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.45580245
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88188692 eV

  energy without entropy =      -39.88188692  energy(sigma->0) =      -39.88188692


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




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


    POTLOK:  cpu time      0.0192: real time      0.0192
    SETDIJ:  cpu time      0.1366: real time      0.1366
     EDDAV:  cpu time      0.1833: real time      0.1833
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3392: real time      0.3394

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3034211E-07  (-0.4460686E-07)
 number of electron      38.0000005 magnetization 
 augmentation part        4.8054068 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       257.92794437
  Ewald energy   TEWEN  =     -2515.20381238
  -Hartree energ DENC   =      -635.02171050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.76366670
  PAW double counting   =      3635.62943488    -3645.06108285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.44840341
  atomic energy  EATOM  =      3040.53207629
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.88188689 eV

  energy without entropy =      -39.88188689  energy(sigma->0) =      -39.88188689


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -33.6384       2 -54.0833       3 -70.4188       4 -70.4188       5 -70.4188
 
 
 
 E-fermi :   3.2610     XC(G=0): -11.1652     alpha+bet :-13.6885

 val. band max:        3.0190397919   @ k =   0.4286   0.4286   0.4286
 cond. band min:       4.7696427460   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.7506029541
 Fermi energy:         3.2609815068

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8718      2.00000
      2     -29.8718      2.00000
      3     -29.8718      2.00000
      4     -21.7662      2.00000
      5     -13.7991      2.00000
      6     -13.1053      2.00000
      7     -13.1053      2.00000
      8      -6.9398      2.00000
      9      -6.9398      2.00000
     10      -6.9398      2.00000
     11       0.7738      2.00000
     12       0.7738      2.00000
     13       0.7738      2.00000
     14       2.0137      2.00000
     15       2.0137      2.00000
     16       2.0137      2.00000
     17       2.9345      2.00000
     18       2.9345      2.00000
     19       2.9345      2.00000
     20       4.7696      0.00000
     21       4.7696      0.00000
     22       4.7696      0.00000
     23       6.8563      0.00000
     24       6.8563      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8809      2.00000
      2     -29.8714      2.00000
      3     -29.8714      2.00000
      4     -21.7455      2.00000
      5     -13.8070      2.00000
      6     -13.0987      2.00000
      7     -13.0901      2.00000
      8      -6.9107      2.00000
      9      -6.9107      2.00000
     10      -6.8647      2.00000
     11       0.4509      2.00000
     12       0.7201      2.00000
     13       0.7201      2.00000
     14       1.7885      2.00000
     15       1.7885      2.00000
     16       1.8360      2.00000
     17       2.4446      2.00000
     18       2.7924      2.00000
     19       2.7924      2.00000
     20       4.7971      0.00000
     21       5.1658      0.00000
     22       5.1659      0.00000
     23       6.8576      0.00000
     24       7.3896      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9013      2.00000
      2     -29.8706      2.00000
      3     -29.8706      2.00000
      4     -21.6983      2.00000
      5     -13.8851      2.00000
      6     -13.0839      2.00000
      7     -12.9835      2.00000
      8      -6.8434      2.00000
      9      -6.8434      2.00000
     10      -6.6984      2.00000
     11      -0.2576      2.00000
     12       0.5477      2.00000
     13       0.5477      2.00000
     14       1.4437      2.00000
     15       1.4437      2.00000
     16       1.4840      2.00000
     17       1.6711      2.00000
     18       2.5550      2.00000
     19       2.5550      2.00000
     20       4.8604      0.00000
     21       5.8890      0.00000
     22       5.8890      0.00000
     23       6.8603      0.00000
     24       8.2509      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9175      2.00000
      2     -29.8700      2.00000
      3     -29.8700      2.00000
      4     -21.6598      2.00000
      5     -13.9835      2.00000
      6     -13.0719      2.00000
      7     -12.8489      2.00000
      8      -6.7874      2.00000
      9      -6.7874      2.00000
     10      -6.5671      2.00000
     11      -0.8046      2.00000
     12       0.3597      2.00000
     13       0.3597      2.00000
     14       1.2051      2.00000
     15       1.2365      2.00000
     16       1.2807      2.00000
     17       1.2807      2.00000
     18       2.3985      2.00000
     19       2.3985      2.00000
     20       4.9128      0.00000
     21       6.3954      0.00000
     22       6.3954      0.00000
     23       6.8623      0.00000
     24       8.7739      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.8807      2.00000
      2     -29.8803      2.00000
      3     -29.8711      2.00000
      4     -21.7261      2.00000
      5     -13.7933      2.00000
      6     -13.0964      2.00000
      7     -13.0817      2.00000
      8      -6.9447      2.00000
      9      -6.8806      2.00000
     10      -6.7682      2.00000
     11       0.2595      2.00000
     12       0.5508      2.00000
     13       0.6850      2.00000
     14       1.3311      2.00000
     15       1.5842      2.00000
     16       2.0287      2.00000
     17       2.1463      2.00000
     18       2.6197      2.00000
     19       2.6473      2.00000
     20       5.1350      0.00000
     21       5.2317      0.00000
     22       5.3911      0.00000
     23       7.1169      0.00000
     24       7.6840      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.9008      2.00000
      2     -29.8796      2.00000
      3     -29.8703      2.00000
      4     -21.6820      2.00000
      5     -13.8241      2.00000
      6     -13.0752      2.00000
      7     -13.0061      2.00000
      8      -6.9091      2.00000
      9      -6.8108      2.00000
     10      -6.6682      2.00000
     11      -0.3337      2.00000
     12       0.3314      2.00000
     13       0.5492      2.00000
     14       0.7865      2.00000
     15       1.2564      2.00000
     16       1.6355      2.00000
     17       1.9990      2.00000
     18       2.3365      2.00000
     19       2.4539      2.00000
     20       5.2220      0.00000
     21       5.8992      0.00000
     22       5.9527      0.00000
     23       7.2003      0.00000
     24       8.5036      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -29.9169      2.00000
      2     -29.8789      2.00000
      3     -29.8697      2.00000
      4     -21.6460      2.00000
      5     -13.8944      2.00000
      6     -13.0574      2.00000
      7     -12.8886      2.00000
      8      -6.8379      2.00000
      9      -6.7525      2.00000
     10      -6.6359      2.00000
     11      -0.8428      2.00000
     12       0.2283      2.00000
     13       0.3733      2.00000
     14       0.3743      2.00000
     15       1.1112      2.00000
     16       1.4151      2.00000
     17       2.0119      2.00000
     18       2.1525      2.00000
     19       2.1985      2.00000
     20       5.2624      0.00000
     21       6.3967      0.00000
     22       6.4219      0.00000
     23       7.2098      0.00000
     24       9.0363      0.00000

 k-point     8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -29.9000      2.00000
      2     -29.8993      2.00000
      3     -29.8696      2.00000
      4     -21.6449      2.00000
      5     -13.7172      2.00000
      6     -13.0741      2.00000
      7     -13.0002      2.00000
      8      -6.9597      2.00000
      9      -6.7350      2.00000
     10      -6.6981      2.00000
     11      -0.5687      2.00000
     12      -0.1097      2.00000
     13       0.1007      2.00000
     14       0.5259      2.00000
     15       0.9022      2.00000
     16       1.5882      2.00000
     17       1.9679      2.00000
     18       2.1067      2.00000
     19       2.6413      2.00000
     20       5.8548      0.00000
     21       5.9691      0.00000
     22       6.2394      0.00000
     23       7.4943      0.00000
     24       9.2233      0.00000

 k-point     9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -29.9157      2.00000
      2     -29.8988      2.00000
      3     -29.8689      2.00000
      4     -21.6146      2.00000
      5     -13.6814      2.00000
      6     -13.0415      2.00000
      7     -12.9687      2.00000
      8      -6.9293      2.00000
      9      -6.7921      2.00000
     10      -6.6715      2.00000
     11      -0.9311      2.00000
     12      -0.3965      2.00000
     13      -0.2445      2.00000
     14       0.4098      2.00000
     15       0.7501      2.00000
     16       1.7259      2.00000
     17       1.7549      2.00000
     18       2.0468      2.00000
     19       2.6949      2.00000
     20       5.9262      0.00000
     21       6.4013      0.00000
     22       6.5791      0.00000
     23       7.5691      0.00000
     24       9.7737      0.00000

 k-point    10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -29.9147      2.00000
      2     -29.9146      2.00000
      3     -29.8683      2.00000
      4     -21.5891      2.00000
      5     -13.4926      2.00000
      6     -13.0543      2.00000
      7     -13.0194      2.00000
      8      -6.9735      2.00000
      9      -6.9264      2.00000
     10      -6.6035      2.00000
     11      -1.1017      2.00000
     12      -0.8063      2.00000
     13      -0.6582      2.00000
     14       0.4399      2.00000
     15       0.4863      2.00000
     16       1.4422      2.00000
     17       2.0673      2.00000
     18       2.1896      2.00000
     19       2.9345      2.00000
     20       6.3943      0.00000
     21       6.4141      0.00000
     22       6.8012      0.00000
     23       7.6742      0.00000
     24      10.3904      0.00000

 k-point    11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.8805      2.00000
      2     -29.8799      2.00000
      3     -29.8799      2.00000
      4     -21.7079      2.00000
      5     -13.7642      2.00000
      6     -13.0854      2.00000
      7     -13.0854      2.00000
      8      -6.9460      2.00000
      9      -6.9460      2.00000
     10      -6.6536      2.00000
     11       0.0663      2.00000
     12       0.5220      2.00000
     13       0.5220      2.00000
     14       1.2492      2.00000
     15       1.2492      2.00000
     16       1.7793      2.00000
     17       2.1970      2.00000
     18       2.5360      2.00000
     19       2.5360      2.00000
     20       5.3766      0.00000
     21       5.4428      0.00000
     22       5.4428      0.00000
     23       7.6820      0.00000
     24       7.6820      0.00000

 k-point    12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.9003      2.00000
      2     -29.8794      2.00000
      3     -29.8791      2.00000
      4     -21.6664      2.00000
      5     -13.7582      2.00000
      6     -13.0604      2.00000
      7     -13.0249      2.00000
      8      -6.9502      2.00000
      9      -6.9233      2.00000
     10      -6.5734      2.00000
     11      -0.4181      2.00000
     12       0.2019      2.00000
     13       0.4282      2.00000
     14       0.8070      2.00000
     15       0.9103      2.00000
     16       1.4861      2.00000
     17       2.1726      2.00000
     18       2.3012      2.00000
     19       2.3747      2.00000
     20       5.4782      0.00000
     21       5.9764      0.00000
     22       5.9896      0.00000
     23       7.6740      0.00000
     24       8.6199      0.00000

 k-point    13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1     -29.9164      2.00000
      2     -29.8787      2.00000
      3     -29.8785      2.00000
      4     -21.6326      2.00000
      5     -13.8046      2.00000
      6     -13.0400      2.00000
      7     -12.9152      2.00000
      8      -6.9549      2.00000
      9      -6.7915      2.00000
     10      -6.6311      2.00000
     11      -0.8729      2.00000
     12       0.0689      2.00000
     13       0.3256      2.00000
     14       0.3358      2.00000
     15       0.7680      2.00000
     16       1.6010      2.00000
     17       2.0556      2.00000
     18       2.1189      2.00000
     19       2.1353      2.00000
     20       5.5250      0.00000
     21       6.4400      0.00000
     22       6.4444      0.00000
     23       7.6604      0.00000
     24       9.1891      0.00000

 k-point    14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.8996      2.00000
      2     -29.8989      2.00000
      3     -29.8784      2.00000
      4     -21.6310      2.00000
      5     -13.6378      2.00000
      6     -13.0533      2.00000
      7     -13.0068      2.00000
      8      -7.0277      2.00000
      9      -6.9896      2.00000
     10      -6.5683      2.00000
     11      -0.6279      2.00000
     12      -0.1166      2.00000
     13       0.0762      2.00000
     14       0.5310      2.00000
     15       0.7986      2.00000
     16       1.1398      2.00000
     17       2.0997      2.00000
     18       2.2967      2.00000
     19       2.5880      2.00000
     20       6.0012      0.00000
     21       6.0786      0.00000
     22       6.2841      0.00000
     23       8.0987      0.00000
     24       9.2148      0.00000

 k-point    15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -29.9152      2.00000
      2     -29.8984      2.00000
      3     -29.8778      2.00000
      4     -21.6021      2.00000
      5     -13.5896      2.00000
      6     -13.0169      2.00000
      7     -12.9670      2.00000
      8      -7.0715      2.00000
      9      -6.9544      2.00000
     10      -6.6765      2.00000
     11      -0.9395      2.00000
     12      -0.3320      2.00000
     13      -0.2010      2.00000
     14       0.3794      2.00000
     15       0.6783      2.00000
     16       1.1892      2.00000
     17       2.0433      2.00000
     18       2.2011      2.00000
     19       2.6747      2.00000
     20       6.0813      0.00000
     21       6.4839      0.00000
     22       6.6190      0.00000
     23       8.1601      0.00000
     24       9.7806      0.00000

 k-point    16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -29.9143      2.00000
      2     -29.9142      2.00000
      3     -29.8772      2.00000
      4     -21.5773      2.00000
      5     -13.3981      2.00000
      6     -13.0255      2.00000
      7     -12.9952      2.00000
      8      -7.0937      2.00000
      9      -7.0806      2.00000
     10      -6.7746      2.00000
     11      -1.0957      2.00000
     12      -0.6564      2.00000
     13      -0.5289      2.00000
     14       0.4682      2.00000
     15       0.5452      2.00000
     16       0.9420      2.00000
     17       2.2070      2.00000
     18       2.3122      2.00000
     19       2.9426      2.00000
     20       6.5054      0.00000
     21       6.5223      0.00000
     22       6.8447      0.00000
     23       8.2734      0.00000
     24      10.3865      0.00000

 k-point    17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.8988      2.00000
      2     -29.8981      2.00000
      3     -29.8981      2.00000
      4     -21.5993      2.00000
      5     -13.4713      2.00000
      6     -13.0051      2.00000
      7     -13.0051      2.00000
      8      -7.1801      2.00000
      9      -7.1801      2.00000
     10      -6.6614      2.00000
     11      -0.7111      2.00000
     12      -0.1295      2.00000
     13      -0.1295      2.00000
     14       0.2799      2.00000
     15       0.6772      2.00000
     16       0.6772      2.00000
     17       2.4058      2.00000
     18       2.4058      2.00000
     19       2.6356      2.00000
     20       6.3788      0.00000
     21       6.3819      0.00000
     22       6.3819      0.00000
     23       9.1855      0.00000
     24       9.1856      0.00000

 k-point    18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1     -29.9141      2.00000
      2     -29.8977      2.00000
      3     -29.8974      2.00000
      4     -21.5736      2.00000
      5     -13.3712      2.00000
      6     -12.9652      2.00000
      7     -12.9645      2.00000
      8      -7.3018      2.00000
      9      -7.1909      2.00000
     10      -6.8765      2.00000
     11      -0.9623      2.00000
     12      -0.3008      2.00000
     13      -0.1360      2.00000
     14      -0.0147      2.00000
     15       0.6347      2.00000
     16       0.7624      2.00000
     17       2.3377      2.00000
     18       2.5652      2.00000
     19       2.7297      2.00000
     20       6.4546      0.00000
     21       6.7037      0.00000
     22       6.7134      0.00000
     23       9.1466      0.00000
     24       9.8811      0.00000

 k-point    19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1     -29.9133      2.00000
      2     -29.9132      2.00000
      3     -29.8968      2.00000
      4     -21.5504      2.00000
      5     -13.1758      2.00000
      6     -12.9582      2.00000
      7     -12.9404      2.00000
      8      -7.3812      2.00000
      9      -7.3541      2.00000
     10      -7.1407      2.00000
     11      -1.1086      2.00000
     12      -0.6513      2.00000
     13      -0.1464      2.00000
     14       0.0672      2.00000
     15       0.6274      2.00000
     16       0.6571      2.00000
     17       2.5789      2.00000
     18       2.6416      2.00000
     19       2.9694      2.00000
     20       6.7778      0.00000
     21       6.7833      0.00000
     22       6.9448      0.00000
     23       9.3837      0.00000
     24      10.3402      0.00000

 k-point    20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1     -29.9126      2.00000
      2     -29.9125      2.00000
      3     -29.9125      2.00000
      4     -21.5286      2.00000
      5     -12.9814      2.00000
      6     -12.9016      2.00000
      7     -12.9016      2.00000
      8      -7.5553      2.00000
      9      -7.5553      2.00000
     10      -7.4520      2.00000
     11      -1.2414      2.00000
     12      -0.6465      2.00000
     13      -0.6465      2.00000
     14       0.4825      2.00000
     15       0.6562      2.00000
     16       0.6562      2.00000
     17       2.9338      2.00000
     18       2.9338      2.00000
     19       3.0190      2.00000
     20       7.0264      0.00000
     21       7.0283      0.00000
     22       7.0283      0.00000
     23       9.9459      0.00000
     24       9.9460      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
  1.089  -4.927  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -4.927   0.610   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -7.708   0.000  -0.000   4.432  -0.000   0.000
 -0.000   0.000   0.000  -7.708   0.000  -0.000   4.432   0.000
  0.000  -0.000  -0.000   0.000  -7.708   0.000   0.000   4.432
 -0.000  -0.000   4.432  -0.000   0.000   6.805   0.000  -0.000
 -0.000  -0.000  -0.000   4.432   0.000   0.000   6.805  -0.000
  0.000   0.000   0.000   0.000   4.432  -0.000  -0.000   6.805
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -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
  2.004  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.002   0.406   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   2.022   0.000   0.000  -0.009  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.022   0.000  -0.000  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.022   0.000  -0.000  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.009  -0.000   0.000   0.011   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.009  -0.000   0.000   0.011  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.009   0.000  -0.000   0.011   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.962   0.000   0.000  -0.000   0.000  -1.576   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.962  -0.000   0.000  -0.000  -0.000  -1.576  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   1.870  -0.000   0.000  -0.000  -0.000  -0.988
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   2.962  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   1.870   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -1.576  -0.000  -0.000   0.000   0.000   0.840  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -1.576  -0.000  -0.000   0.000  -0.000   0.840  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.988  -0.000   0.000   0.000  -0.000   0.523
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -1.576  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.988  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.0215: real time      0.0215
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0302: real time      0.0302
    STRESS:  cpu time      0.4265: real time      0.4265
    FORCOR:  cpu time      0.0232: real time      0.0232
    FORHAR:  cpu time      0.0055: real time      0.0055
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   257.92794   257.92794   257.92794
  Ewald    -838.40198  -838.40198  -838.40198    -0.00000     0.00000    -0.00000
  Hartree   211.67788   211.67788   211.67788    -0.00000    -0.00000    -0.00000
  E(xc)    -171.45376  -171.45376  -171.45376     0.00000     0.00000     0.00000
  Local     -22.52961   -22.52961   -22.52961     0.00000     0.00000     0.00000
  n-local  -130.04810  -127.91302  -125.66825    -0.35969    -0.36572    -0.24777
  augment    63.31042    63.31042    63.31042    -0.00000     0.00000    -0.00000
  Kinetic   618.03292   630.88363   635.33741    -3.08801    -3.32003    -2.13408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73910     0.73910     0.73910     0.00000     0.00000    -0.00000
  in kB      18.22776    18.22776    18.22776     0.00000     0.00000    -0.00000
  external pressure =       18.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       64.96
      direct lattice vectors                 reciprocal lattice vectors
     4.020000000  0.000000000  0.000000000     0.248756219  0.000000000  0.000000000
     0.000000000  4.020000000  0.000000000     0.000000000  0.248756219  0.000000000
     0.000000000  0.000000000  4.020000000     0.000000000  0.000000000  0.248756219

  length of vectors
     4.020000000  4.020000000  4.020000000     0.248756219  0.248756219  0.248756219


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.519E-16 -.537E-16 -.143E-14   0.111E-14 -.109E-13 -.620E-14   0.350E-23 -.949E-23 -.323E-23   -.696E-14 -.672E-15 0.951E-15
   0.129E-12 -.144E-11 -.210E-11   0.126E-14 0.607E-14 -.156E-14   -.474E-23 0.934E-24 -.486E-23   0.227E-13 -.299E-14 0.751E-14
   0.126E-12 -.163E-11 -.636E-12   0.544E-14 0.205E-14 0.158E-14   -.643E-23 0.259E-23 -.865E-24   0.119E-13 -.823E-15 0.170E-14
   0.129E-12 -.199E-17 -.226E-11   0.209E-14 -.429E-14 0.300E-14   0.410E-23 -.231E-23 -.448E-23   0.578E-14 -.545E-15 0.310E-14
   -.489E-14 0.130E-12 0.130E-12   -.911E-14 0.688E-14 0.298E-14   -.236E-23 0.521E-23 0.111E-23   -.130E-14 -.229E-15 0.442E-14
 -----------------------------------------------------------------------------------------------
   0.379E-12 -.294E-11 -.487E-11   0.801E-15 -.208E-15 -.213E-15   -.593E-23 -.306E-23 -.123E-22   0.321E-13 -.526E-14 0.177E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.000000
      2.01000      2.01000      2.01000         0.000000     -0.000000      0.000000
      2.01000      2.01000      0.00000         0.000000      0.000000     -0.000000
      2.01000      0.00000      2.01000        -0.000000      0.000000      0.000000
      0.00000      2.01000      2.01000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -39.88188689 eV

  energy  without entropy=      -39.88188689  energy(sigma->0) =      -39.88188689
 


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


    POTLOK:  cpu time      0.1561: real time      0.1561


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


 
 Found     4 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  x 
     directions for atom     2:  x 
     directions for atom     3:  z 
 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.0419: real time      0.0420
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.2053: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time      0.2633: real time      0.2635

  free energy    TOTEN  =      -150.31129216 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0411: real time      0.0416
    LRDIAG:  cpu time      0.0153: real time      0.0153
    LRDIIS:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.2354: real time      0.2359

  free energy    TOTEN  =      -144.28209915 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0411: real time      0.0416
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.2222: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time      0.2776: real time      0.2781

  free energy    TOTEN  =      -145.59098784 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0146: real time      0.0150
    LRDIIS:  cpu time      0.2423: real time      0.2423
    --------------------------------------------
      LOOP:  cpu time      0.2570: real time      0.2574

  free energy    TOTEN  =      -145.85646876 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2403: real time      0.2403
    --------------------------------------------
      LOOP:  cpu time      0.2550: real time      0.2553

  free energy    TOTEN  =      -145.93285733 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2488: real time      0.2488
    --------------------------------------------
      LOOP:  cpu time      0.2634: real time      0.2637

  free energy    TOTEN  =      -145.95697312 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2486: real time      0.2486
    --------------------------------------------
      LOOP:  cpu time      0.2633: real time      0.2636

  free energy    TOTEN  =      -145.96355387 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2432: real time      0.2433
    --------------------------------------------
      LOOP:  cpu time      0.2579: real time      0.2583

  free energy    TOTEN  =      -145.96572409 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2304: real time      0.2305
    --------------------------------------------
      LOOP:  cpu time      0.2451: real time      0.2454

  free energy    TOTEN  =      -145.96637618 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2274: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time      0.2421: real time      0.2424

  free energy    TOTEN  =      -145.96677720 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2183: real time      0.2183
    --------------------------------------------
      LOOP:  cpu time      0.2330: real time      0.2334

  free energy    TOTEN  =      -145.96692910 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2107: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time      0.2254: real time      0.2257

  free energy    TOTEN  =      -145.96703866 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2065: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time      0.2211: real time      0.2215

  free energy    TOTEN  =      -145.96708920 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2049: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      0.2196: real time      0.2199

  free energy    TOTEN  =      -145.96712522 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0191: real time      0.0195
    LRDIIS:  cpu time      0.1984: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time      0.2175: real time      0.2179

  free energy    TOTEN  =      -145.96714572 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1799: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.1946: real time      0.1949

  free energy    TOTEN  =      -145.96715508 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1759: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.1905: real time      0.1910

  free energy    TOTEN  =      -145.96716602 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1732: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.1878: real time      0.1883

  free energy    TOTEN  =      -145.96716741 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1799: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.1945: real time      0.1949

  free energy    TOTEN  =      -145.96717107 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0194: real time      0.0198
    LRDIIS:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.1983: real time      0.1988

  free energy    TOTEN  =      -145.96717199 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.1875: real time      0.1879

  free energy    TOTEN  =      -145.96717262 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   2


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


    HAMIL1:  cpu time      0.0410: real time      0.0411
    LRDIAG:  cpu time      0.0154: real time      0.0154
    LRDIIS:  cpu time      0.2060: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time      0.2625: real time      0.2627

  free energy    TOTEN  =      -166.12328929 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0400: real time      0.0405
    LRDIAG:  cpu time      0.0153: real time      0.0153
    LRDIIS:  cpu time      0.1711: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.2265: real time      0.2269

  free energy    TOTEN  =      -159.94742744 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0402: real time      0.0406
    LRDIAG:  cpu time      0.0144: real time      0.0144
    LRDIIS:  cpu time      0.2273: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time      0.2819: real time      0.2823

  free energy    TOTEN  =      -161.93682157 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0148: real time      0.0152
    LRDIIS:  cpu time      0.2597: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time      0.2745: real time      0.2749

  free energy    TOTEN  =      -162.34473345 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0149: real time      0.0153
    LRDIIS:  cpu time      0.2625: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time      0.2774: real time      0.2779

  free energy    TOTEN  =      -162.48141022 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2654: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time      0.2801: real time      0.2805

  free energy    TOTEN  =      -162.51635808 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2694: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time      0.2841: real time      0.2845

  free energy    TOTEN  =      -162.52715335 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0152
    LRDIIS:  cpu time      0.2655: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time      0.2802: real time      0.2807

  free energy    TOTEN  =      -162.53011945 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0152
    LRDIIS:  cpu time      0.2599: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time      0.2746: real time      0.2751

  free energy    TOTEN  =      -162.53107127 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2559: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time      0.2706: real time      0.2710

  free energy    TOTEN  =      -162.53168577 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2485: real time      0.2485
    --------------------------------------------
      LOOP:  cpu time      0.2632: real time      0.2636

  free energy    TOTEN  =      -162.53184970 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0146: real time      0.0150
    LRDIIS:  cpu time      0.2413: real time      0.2414
    --------------------------------------------
      LOOP:  cpu time      0.2559: real time      0.2564

  free energy    TOTEN  =      -162.53206229 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2381: real time      0.2381
    --------------------------------------------
      LOOP:  cpu time      0.2528: real time      0.2532

  free energy    TOTEN  =      -162.53214936 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2309: real time      0.2310
    --------------------------------------------
      LOOP:  cpu time      0.2456: real time      0.2460

  free energy    TOTEN  =      -162.53215647 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0146: real time      0.0151
    LRDIIS:  cpu time      0.2099: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time      0.2246: real time      0.2250

  free energy    TOTEN  =      -162.53218188 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1889: real time      0.1889
    --------------------------------------------
      LOOP:  cpu time      0.2036: real time      0.2040

  free energy    TOTEN  =      -162.53220936 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1849: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time      0.1996: real time      0.2000

  free energy    TOTEN  =      -162.53220044 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1802: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      0.1949: real time      0.1954

  free energy    TOTEN  =      -162.53221083 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.1950: real time      0.1954

  free energy    TOTEN  =      -162.53221405 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1792: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.1939: real time      0.1942

  free energy    TOTEN  =      -162.53221297 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0148: real time      0.0152
    LRDIIS:  cpu time      0.1761: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.1909: real time      0.1912

  free energy    TOTEN  =      -162.53221586 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0175: real time      0.0178
    LRDIIS:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.1924: real time      0.1928

  free energy    TOTEN  =      -162.53221870 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0157: real time      0.0159
    LRDIIS:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.1868: real time      0.1871

  free energy    TOTEN  =      -162.53221604 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  24)  ---------------------------------------


    LRDIAG:  cpu time      0.0148: real time      0.0151
    LRDIIS:  cpu time      0.1706: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      0.1854: real time      0.1857

  free energy    TOTEN  =      -162.53221746 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  25)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1675: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.1822: real time      0.1825

  free energy    TOTEN  =      -162.53221730 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  26)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1668: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1818

  free energy    TOTEN  =      -162.53221725 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  27)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1626: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      0.1772: real time      0.1776

  free energy    TOTEN  =      -162.53221712 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  28)  ---------------------------------------


    LRDIAG:  cpu time      0.0172: real time      0.0175
    LRDIIS:  cpu time      0.1558: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      0.1731: real time      0.1734

  free energy    TOTEN  =      -162.53221688 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  29)  ---------------------------------------


    LRDIAG:  cpu time      0.0148: real time      0.0151
    LRDIIS:  cpu time      0.1474: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      0.1621: real time      0.1624

  free energy    TOTEN  =      -162.53221725 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  30)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1471: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      0.1617: real time      0.1620

  free energy    TOTEN  =      -162.53221646 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  31)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1473: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      0.1620: real time      0.1623

  free energy    TOTEN  =      -162.53221760 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   3


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


    HAMIL1:  cpu time      0.0402: real time      0.0403
    LRDIAG:  cpu time      0.0154: real time      0.0154
    LRDIIS:  cpu time      0.2057: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time      0.2614: real time      0.2617

  free energy    TOTEN  =      -180.34933296 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0401: real time      0.0405
    LRDIAG:  cpu time      0.0153: real time      0.0153
    LRDIIS:  cpu time      0.1690: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.2244: real time      0.2248

  free energy    TOTEN  =      -170.16915166 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0402: real time      0.0406
    LRDIAG:  cpu time      0.0144: real time      0.0144
    LRDIIS:  cpu time      0.2135: real time      0.2135
    --------------------------------------------
      LOOP:  cpu time      0.2680: real time      0.2684

  free energy    TOTEN  =      -171.54886360 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2301: real time      0.2301
    --------------------------------------------
      LOOP:  cpu time      0.2448: real time      0.2453

  free energy    TOTEN  =      -171.95482751 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2320: real time      0.2320
    --------------------------------------------
      LOOP:  cpu time      0.2467: real time      0.2471

  free energy    TOTEN  =      -172.06985186 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0149: real time      0.0153
    LRDIIS:  cpu time      0.2354: real time      0.2354
    --------------------------------------------
      LOOP:  cpu time      0.2503: real time      0.2507

  free energy    TOTEN  =      -172.09791905 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2419: real time      0.2419
    --------------------------------------------
      LOOP:  cpu time      0.2566: real time      0.2570

  free energy    TOTEN  =      -172.10664729 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2316: real time      0.2316
    --------------------------------------------
      LOOP:  cpu time      0.2463: real time      0.2467

  free energy    TOTEN  =      -172.10868146 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0150: real time      0.0154
    LRDIIS:  cpu time      0.2353: real time      0.2354
    --------------------------------------------
      LOOP:  cpu time      0.2503: real time      0.2508

  free energy    TOTEN  =      -172.10964539 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2266: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time      0.2413: real time      0.2417

  free energy    TOTEN  =      -172.10996842 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.2187: real time      0.2187
    --------------------------------------------
      LOOP:  cpu time      0.2334: real time      0.2337

  free energy    TOTEN  =      -172.10998291 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2069: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time      0.2217: real time      0.2219

  free energy    TOTEN  =      -172.11011474 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.2054: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time      0.2201: real time      0.2205

  free energy    TOTEN  =      -172.11023967 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1967: real time      0.1967
    --------------------------------------------
      LOOP:  cpu time      0.2114: real time      0.2117

  free energy    TOTEN  =      -172.11020380 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1774: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      0.1921: real time      0.1924

  free energy    TOTEN  =      -172.11021261 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0149
    LRDIIS:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.1863: real time      0.1866

  free energy    TOTEN  =      -172.11025320 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0146: real time      0.0150
    LRDIIS:  cpu time      0.1727: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      0.1874: real time      0.1877

  free energy    TOTEN  =      -172.11024017 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1689: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.1836: real time      0.1839

  free energy    TOTEN  =      -172.11023479 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1640: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1791

  free energy    TOTEN  =      -172.11024958 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1591: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1742

  free energy    TOTEN  =      -172.11024886 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1549: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      0.1696: real time      0.1700

  free energy    TOTEN  =      -172.11024359 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  22)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1517: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1667

  free energy    TOTEN  =      -172.11024863 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  23)  ---------------------------------------


    LRDIAG:  cpu time      0.0149: real time      0.0152
    LRDIIS:  cpu time      0.1514: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1666

  free energy    TOTEN  =      -172.11024397 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  24)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1478: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      0.1625: real time      0.1629

  free energy    TOTEN  =      -172.11024620 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  25)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0151
    LRDIIS:  cpu time      0.1459: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1609

  free energy    TOTEN  =      -172.11024544 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  26)  ---------------------------------------


    LRDIAG:  cpu time      0.0147: real time      0.0150
    LRDIIS:  cpu time      0.1449: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      0.1595: real time      0.1599

  free energy    TOTEN  =      -172.11024544 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3101: real time      0.3101
    HAMIL1:  cpu time      0.0546: real time      0.0546
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      0.1956: real time      0.1956
    LRDIAG:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      0.5929: real time      0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.50764825
  ---------------------------------------------------
  free energy    TOTEN  =        -0.50764825 eV

  energy without entropy =       -0.50764825


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


   POT+DIJ:  cpu time      0.3083: real time      0.3084
    HAMIL1:  cpu time      0.0542: real time      0.0542
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2137: real time      0.2138
    LRDIAG:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      0.6085: real time      0.6087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.59233289
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59233289 eV

  energy without entropy =       -0.59233289


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


   POT+DIJ:  cpu time      0.3172: real time      0.3172
    HAMIL1:  cpu time      0.0650: real time      0.0650
    LRDIAG:  cpu time      0.0180: real time      0.0180
    LRDIIS:  cpu time      0.2322: real time      0.2322
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6469: real time      0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60190647
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60190647 eV

  energy without entropy =       -0.60190647


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


   POT+DIJ:  cpu time      0.3082: real time      0.3082
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0269: real time      0.0269
    LRDIIS:  cpu time      0.2536: real time      0.2536
    LRDIAG:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      0.6587: real time      0.6588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60305393
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60305393 eV

  energy without entropy =       -0.60305393


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


   POT+DIJ:  cpu time      0.3128: real time      0.3129
    HAMIL1:  cpu time      0.0556: real time      0.0556
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2485: real time      0.2485
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6482: real time      0.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60348463
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60348463 eV

  energy without entropy =       -0.60348463


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


   POT+DIJ:  cpu time      0.3082: real time      0.3082
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2376: real time      0.2377
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6322: real time      0.6323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60357948
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60357948 eV

  energy without entropy =       -0.60357948


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


   POT+DIJ:  cpu time      0.3086: real time      0.3086
    HAMIL1:  cpu time      0.0548: real time      0.0549
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2259: real time      0.2259
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6205: real time      0.6207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60361660
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60361660 eV

  energy without entropy =       -0.60361660


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


   POT+DIJ:  cpu time      0.3087: real time      0.3088
    HAMIL1:  cpu time      0.0549: real time      0.0549
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2211: real time      0.2211
    LRDIAG:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      0.6162: real time      0.6165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60362386
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60362386 eV

  energy without entropy =       -0.60362386


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


   POT+DIJ:  cpu time      0.3087: real time      0.3087
    HAMIL1:  cpu time      0.0549: real time      0.0549
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      0.2101: real time      0.2101
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6051: real time      0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60362689
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60362689 eV

  energy without entropy =       -0.60362689


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


   POT+DIJ:  cpu time      0.3085: real time      0.3085
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      0.2037: real time      0.2037
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.5989: real time      0.5991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60362814
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60362814 eV

  energy without entropy =       -0.60362814


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


   POT+DIJ:  cpu time      0.3086: real time      0.3086
    HAMIL1:  cpu time      0.0553: real time      0.0553
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.1949: real time      0.1950
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.5899: real time      0.5901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.60362876
  ---------------------------------------------------
  free energy    TOTEN  =        -0.60362876 eV

  energy without entropy =       -0.60362876


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


 change of polarisation eV/A/(eV/A) component  1 :     1.207    -0.418    -0.184
 dielectric tensor                  component  1 :     4.362    -1.165    -0.514


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3084: real time      0.3084
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2054: real time      0.2054
    LRDIAG:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      0.6010: real time      0.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.93924172
  ---------------------------------------------------
  free energy    TOTEN  =        -0.93924172 eV

  energy without entropy =       -0.93924172


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


   POT+DIJ:  cpu time      0.3088: real time      0.3089
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2116: real time      0.2116
    LRDIAG:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      0.6078: real time      0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.10099953
  ---------------------------------------------------
  free energy    TOTEN  =        -1.10099953 eV

  energy without entropy =       -1.10099953


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


   POT+DIJ:  cpu time      0.3085: real time      0.3085
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2398: real time      0.2398
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6346: real time      0.6348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12107179
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12107179 eV

  energy without entropy =       -1.12107179


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


   POT+DIJ:  cpu time      0.3086: real time      0.3087
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2570: real time      0.2570
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6520: real time      0.6522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12372913
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12372913 eV

  energy without entropy =       -1.12372913


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


   POT+DIJ:  cpu time      0.3091: real time      0.3091
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2587: real time      0.2587
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6542: real time      0.6544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12444217
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12444217 eV

  energy without entropy =       -1.12444217


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


   POT+DIJ:  cpu time      0.3084: real time      0.3084
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2599: real time      0.2599
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6547: real time      0.6549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12462893
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12462893 eV

  energy without entropy =       -1.12462893


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


   POT+DIJ:  cpu time      0.3085: real time      0.3085
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2536: real time      0.2536
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.6485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12469821
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12469821 eV

  energy without entropy =       -1.12469821


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


   POT+DIJ:  cpu time      0.3085: real time      0.3086
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2481: real time      0.2481
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6429: real time      0.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12471745
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12471745 eV

  energy without entropy =       -1.12471745


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


   POT+DIJ:  cpu time      0.3086: real time      0.3086
    HAMIL1:  cpu time      0.0550: real time      0.0550
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2404: real time      0.2404
    LRDIAG:  cpu time      0.0183: real time      0.0183
    --------------------------------------------
      LOOP:  cpu time      0.6391: real time      0.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12472372
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12472372 eV

  energy without entropy =       -1.12472372


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


   POT+DIJ:  cpu time      0.3120: real time      0.3120
    HAMIL1:  cpu time      0.0620: real time      0.0620
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2357: real time      0.2357
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6410: real time      0.6412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12472677
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12472677 eV

  energy without entropy =       -1.12472677


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


   POT+DIJ:  cpu time      0.3116: real time      0.3116
    HAMIL1:  cpu time      0.0664: real time      0.0665
    LRDIAG:  cpu time      0.0191: real time      0.0191
    LRDIIS:  cpu time      0.2274: real time      0.2274
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6390: real time      0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12472804
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12472804 eV

  energy without entropy =       -1.12472804


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


   POT+DIJ:  cpu time      0.3096: real time      0.3096
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2232: real time      0.2232
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6191: real time      0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12472874
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12472874 eV

  energy without entropy =       -1.12472874


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


   POT+DIJ:  cpu time      0.3084: real time      0.3086
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2032: real time      0.2032
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.5981: real time      0.5983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.12472903
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12472903 eV

  energy without entropy =       -1.12472903


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.418     2.249    -0.277
 dielectric tensor                  component  2 :    -1.165     7.265    -0.771


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3083: real time      0.3083
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.1819: real time      0.1819
    LRDIAG:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      0.5775: real time      0.5777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.22090740
  ---------------------------------------------------
  free energy    TOTEN  =        -1.22090740 eV

  energy without entropy =       -1.22090740


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


   POT+DIJ:  cpu time      0.3084: real time      0.3084
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.1945: real time      0.1945
    LRDIAG:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      0.5903: real time      0.5904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.47373793
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47373793 eV

  energy without entropy =       -1.47373793


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


   POT+DIJ:  cpu time      0.3087: real time      0.3088
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2125: real time      0.2125
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6076: real time      0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51216593
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51216593 eV

  energy without entropy =       -1.51216593


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


   POT+DIJ:  cpu time      0.3086: real time      0.3087
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.2295: real time      0.2295
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6245: real time      0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51455469
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51455469 eV

  energy without entropy =       -1.51455469


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


   POT+DIJ:  cpu time      0.3087: real time      0.3087
    HAMIL1:  cpu time      0.0553: real time      0.0553
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2267: real time      0.2267
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6218: real time      0.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51520218
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51520218 eV

  energy without entropy =       -1.51520218


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


   POT+DIJ:  cpu time      0.3085: real time      0.3085
    HAMIL1:  cpu time      0.0550: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2150: real time      0.2150
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.6097: real time      0.6099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51540664
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51540664 eV

  energy without entropy =       -1.51540664


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


   POT+DIJ:  cpu time      0.3083: real time      0.3084
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2068: real time      0.2068
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.6015: real time      0.6017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51547747
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51547747 eV

  energy without entropy =       -1.51547747


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


   POT+DIJ:  cpu time      0.3084: real time      0.3084
    HAMIL1:  cpu time      0.0551: real time      0.0551
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.2002: real time      0.2002
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.5949: real time      0.5951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51550152
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51550152 eV

  energy without entropy =       -1.51550152


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


   POT+DIJ:  cpu time      0.3083: real time      0.3083
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.1963: real time      0.1963
    LRDIAG:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      0.5915: real time      0.5916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51550975
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51550975 eV

  energy without entropy =       -1.51550975


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


   POT+DIJ:  cpu time      0.3087: real time      0.3087
    HAMIL1:  cpu time      0.0550: real time      0.0550
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.1861: real time      0.1861
    LRDIAG:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      0.5809: real time      0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51551405
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51551405 eV

  energy without entropy =       -1.51551405


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


   POT+DIJ:  cpu time      0.3083: real time      0.3083
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0166: real time      0.0167
    LRDIIS:  cpu time      0.1847: real time      0.1847
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.5794: real time      0.5795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51551528
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51551528 eV

  energy without entropy =       -1.51551528


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


   POT+DIJ:  cpu time      0.3085: real time      0.3086
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.1738: real time      0.1738
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.5687: real time      0.5689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51551671
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51551671 eV

  energy without entropy =       -1.51551671


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


   POT+DIJ:  cpu time      0.3088: real time      0.3088
    HAMIL1:  cpu time      0.0552: real time      0.0552
    LRDIAG:  cpu time      0.0168: real time      0.0168
    LRDIIS:  cpu time      0.1559: real time      0.1559
    LRDIAG:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.5512: real time      0.5514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51551711
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51551711 eV

  energy without entropy =       -1.51551711


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.184    -0.277     3.031
 dielectric tensor                  component  3 :    -0.514    -0.771     9.442


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


  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations



 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
           7.023281    -0.000000     0.000000
          -0.000000     7.023281    -0.000000
          -0.000000     0.000000     7.023281
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3123: real time      0.3123
    HAMIL1:  cpu time      0.1042: real time      0.1042
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.3779: real time      0.3780
    LRDIAG:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.8543: real time      0.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.88922333
  ---------------------------------------------------
  free energy    TOTEN  =        -0.88922333 eV

  energy without entropy =       -0.88922333


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


   POT+DIJ:  cpu time      0.3088: real time      0.3088
    HAMIL1:  cpu time      0.1039: real time      0.1039
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3921: real time      0.3921
    LRDIAG:  cpu time      0.0286: real time      0.0287
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9315: real time      0.9317

 Broyden mixing:
  rms(total) = 0.13686E+00    rms(broyden)= 0.13682E+00
  rms(prec ) = 0.27814E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.05711137
  ---------------------------------------------------
  free energy    TOTEN  =        -1.05711137 eV

  energy without entropy =       -1.05711137


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


   POT+DIJ:  cpu time      0.3079: real time      0.3079
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3646: real time      0.3646
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9033: real time      0.9034

 Broyden mixing:
  rms(total) = 0.78376E-01    rms(broyden)= 0.78374E-01
  rms(prec ) = 0.15220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1003
  2.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01485299
  -V(xc)+E(xc)   XCENC  =         0.00023518
  PAW double counting   =         0.01738133       -0.01846120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.04807308
  ---------------------------------------------------
  free energy    TOTEN  =        -1.06377077 eV

  energy without entropy =       -1.06377077


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


   POT+DIJ:  cpu time      0.3081: real time      0.3081
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3820: real time      0.3820
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9208: real time      0.9210

 Broyden mixing:
  rms(total) = 0.21299E-01    rms(broyden)= 0.21299E-01
  rms(prec ) = 0.36221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0824
  1.7077  2.4570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06540833
  -V(xc)+E(xc)   XCENC  =         0.00114076
  PAW double counting   =         0.07854531       -0.08085694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03092001
  ---------------------------------------------------
  free energy    TOTEN  =        -1.09749920 eV

  energy without entropy =       -1.09749920


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


   POT+DIJ:  cpu time      0.3081: real time      0.3082
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4339: real time      0.4339
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9728: real time      0.9728

 Broyden mixing:
  rms(total) = 0.54492E-02    rms(broyden)= 0.54485E-02
  rms(prec ) = 0.10004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7280
  2.6582  1.7342  0.7914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07604414
  -V(xc)+E(xc)   XCENC  =         0.00144698
  PAW double counting   =         0.09844180       -0.10027423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03557282
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11200241 eV

  energy without entropy =       -1.11200241


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


   POT+DIJ:  cpu time      0.3083: real time      0.3084
    HAMIL1:  cpu time      0.1099: real time      0.1099
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.4586: real time      0.4586
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0115: real time      1.0117

 Broyden mixing:
  rms(total) = 0.32781E-02    rms(broyden)= 0.32777E-02
  rms(prec ) = 0.57620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  2.7601  1.7750  1.0063  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07765031
  -V(xc)+E(xc)   XCENC  =         0.00149773
  PAW double counting   =         0.10283063       -0.10460769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03668594
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11461558 eV

  energy without entropy =       -1.11461558


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


   POT+DIJ:  cpu time      0.3092: real time      0.3092
    HAMIL1:  cpu time      0.1042: real time      0.1042
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4582: real time      0.4582
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9984: real time      0.9986

 Broyden mixing:
  rms(total) = 0.20693E-02    rms(broyden)= 0.20691E-02
  rms(prec ) = 0.34640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6576
  2.7608  2.2601  1.6488  1.0856  0.5329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07823728
  -V(xc)+E(xc)   XCENC  =         0.00152123
  PAW double counting   =         0.10572101       -0.10747856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03726705
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11574065 eV

  energy without entropy =       -1.11574065


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


   POT+DIJ:  cpu time      0.3081: real time      0.3081
    HAMIL1:  cpu time      0.1039: real time      0.1039
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4596: real time      0.4596
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9980: real time      0.9981

 Broyden mixing:
  rms(total) = 0.85584E-03    rms(broyden)= 0.85575E-03
  rms(prec ) = 0.14454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6461
  2.9649  2.6397  1.7435  1.1113  0.9014  0.5155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07853826
  -V(xc)+E(xc)   XCENC  =         0.00153455
  PAW double counting   =         0.10813074       -0.10988968
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03759431
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11635697 eV

  energy without entropy =       -1.11635697


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


   POT+DIJ:  cpu time      0.3080: real time      0.3081
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4600: real time      0.4600
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9986: real time      0.9988

 Broyden mixing:
  rms(total) = 0.23576E-03    rms(broyden)= 0.23563E-03
  rms(prec ) = 0.40697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5947
  3.0729  2.5664  1.8703  1.2837  1.0790  0.7786  0.5117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07859113
  -V(xc)+E(xc)   XCENC  =         0.00154011
  PAW double counting   =         0.10928741       -0.11103472
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03781228
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11661062 eV

  energy without entropy =       -1.11661062


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


   POT+DIJ:  cpu time      0.3103: real time      0.3103
    HAMIL1:  cpu time      0.1116: real time      0.1116
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.4713: real time      0.4713
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0241: real time      1.0242

 Broyden mixing:
  rms(total) = 0.11334E-03    rms(broyden)= 0.11329E-03
  rms(prec ) = 0.19818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6023
  3.4340  2.5157  1.8794  1.6686  1.1126  1.0208  0.6791  0.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07863708
  -V(xc)+E(xc)   XCENC  =         0.00154143
  PAW double counting   =         0.10946320       -0.11120859
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03783004
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11667108 eV

  energy without entropy =       -1.11667108


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


   POT+DIJ:  cpu time      0.3087: real time      0.3087
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4621: real time      0.4621
    LRDIAG:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0018: real time      1.0020

 Broyden mixing:
  rms(total) = 0.57168E-04    rms(broyden)= 0.57113E-04
  rms(prec ) = 0.92411E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  3.6302  2.4975  2.1213  1.7090  1.1182  1.1182  0.7907  0.5071  0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07865544
  -V(xc)+E(xc)   XCENC  =         0.00154219
  PAW double counting   =         0.10958951       -0.11133200
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784677
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11670251 eV

  energy without entropy =       -1.11670251


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


   POT+DIJ:  cpu time      0.3079: real time      0.3079
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4203: real time      0.4203
    LRDIAG:  cpu time      0.0286: real time      0.0287
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9592: real time      0.9594

 Broyden mixing:
  rms(total) = 0.37254E-04    rms(broyden)= 0.37232E-04
  rms(prec ) = 0.62278E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7104
  4.4518  2.7571  2.4856  1.7633  1.7217  1.1781  0.9661  0.7308  0.5024  0.5469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867064
  -V(xc)+E(xc)   XCENC  =         0.00154246
  PAW double counting   =         0.10962202       -0.11136358
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784339
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671313 eV

  energy without entropy =       -1.11671313


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


   POT+DIJ:  cpu time      0.3088: real time      0.3089
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0310: real time      0.0310
    LRDIIS:  cpu time      0.4275: real time      0.4275
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9672: real time      0.9674

 Broyden mixing:
  rms(total) = 0.19894E-04    rms(broyden)= 0.19873E-04
  rms(prec ) = 0.35026E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
  3.8191  2.6162  2.6162  1.8658  1.6125  1.3110  1.0359  0.9872  0.7184  0.4994
  0.5345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07868138
  -V(xc)+E(xc)   XCENC  =         0.00154276
  PAW double counting   =         0.10968469       -0.11142401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784443
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672238 eV

  energy without entropy =       -1.11672238


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


   POT+DIJ:  cpu time      0.3088: real time      0.3088
    HAMIL1:  cpu time      0.1042: real time      0.1042
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3762: real time      0.3762
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9157: real time      0.9159

 Broyden mixing:
  rms(total) = 0.23806E-04    rms(broyden)= 0.23803E-04
  rms(prec ) = 0.39508E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5699
  4.1223  2.6152  2.6152  2.1160  1.6753  1.3962  1.0849  0.9913  0.7311  0.5637
  0.5054  0.4220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867377
  -V(xc)+E(xc)   XCENC  =         0.00154250
  PAW double counting   =         0.10964487       -0.11138465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784140
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671245 eV

  energy without entropy =       -1.11671245


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


   POT+DIJ:  cpu time      0.3091: real time      0.3091
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3638: real time      0.3638
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.9040: real time      0.9042

 Broyden mixing:
  rms(total) = 0.11904E-04    rms(broyden)= 0.11897E-04
  rms(prec ) = 0.18883E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4955
  4.3170  2.6335  2.6335  2.1834  1.6687  1.4326  1.0944  0.9949  0.7311  0.5584
  0.5044  0.3931  0.2963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867863
  -V(xc)+E(xc)   XCENC  =         0.00154268
  PAW double counting   =         0.10967521       -0.11141438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784437
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671949 eV

  energy without entropy =       -1.11671949


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


   POT+DIJ:  cpu time      0.3091: real time      0.3092
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3173: real time      0.3173
    LRDIAG:  cpu time      0.0288: real time      0.0288
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8582: real time      0.8584

 Broyden mixing:
  rms(total) = 0.20968E-04    rms(broyden)= 0.20968E-04
  rms(prec ) = 0.34386E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4121
  4.1752  2.7592  2.4405  1.9897  1.7706  1.4258  1.1498  0.9525  0.8038  0.6915
  0.5226  0.4936  0.2973  0.2973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867813
  -V(xc)+E(xc)   XCENC  =         0.00154266
  PAW double counting   =         0.10967266       -0.11141188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784429
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671898 eV

  energy without entropy =       -1.11671898


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


   POT+DIJ:  cpu time      0.3089: real time      0.3089
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0310: real time      0.0310
    LRDIIS:  cpu time      0.2812: real time      0.2812
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.8214: real time      0.8216

 Broyden mixing:
  rms(total) = 0.26525E-04    rms(broyden)= 0.26525E-04
  rms(prec ) = 0.43268E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  4.4871  2.8961  2.3820  1.9794  1.9794  1.7507  1.1940  0.9506  0.9506  0.6691
  0.6691  0.7343  0.5000  0.5384  0.2427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867838
  -V(xc)+E(xc)   XCENC  =         0.00154265
  PAW double counting   =         0.10967226       -0.11141157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784351
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671856 eV

  energy without entropy =       -1.11671856


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


   POT+DIJ:  cpu time      0.3089: real time      0.3089
    HAMIL1:  cpu time      0.1037: real time      0.1037
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.2991: real time      0.2992
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.8387: real time      0.8389

 Broyden mixing:
  rms(total) = 0.97776E-05    rms(broyden)= 0.97767E-05
  rms(prec ) = 0.17133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4544
  4.5783  2.8405  2.4888  2.1022  2.1022  1.7189  1.1771  1.0067  1.0067  0.9234
  0.8526  0.6623  0.5055  0.5238  0.5238  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867956
  -V(xc)+E(xc)   XCENC  =         0.00154278
  PAW double counting   =         0.10969263       -0.11143124
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784794
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672334 eV

  energy without entropy =       -1.11672334


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


   POT+DIJ:  cpu time      0.3092: real time      0.3092
    HAMIL1:  cpu time      0.1035: real time      0.1035
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.2787: real time      0.2788
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.8188: real time      0.8190

 Broyden mixing:
  rms(total) = 0.93620E-05    rms(broyden)= 0.93617E-05
  rms(prec ) = 0.20083E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4396
  4.4851  2.8883  2.3566  1.9558  1.9558  1.7868  1.4788  1.4788  1.1138  0.9027
  0.9027  0.7466  0.5010  0.5432  0.5582  0.5582  0.2614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867985
  -V(xc)+E(xc)   XCENC  =         0.00154283
  PAW double counting   =         0.10969787       -0.11143629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784968
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672513 eV

  energy without entropy =       -1.11672513


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


   POT+DIJ:  cpu time      0.3093: real time      0.3094
    HAMIL1:  cpu time      0.1033: real time      0.1033
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.2824: real time      0.2824
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.8224: real time      0.8225

 Broyden mixing:
  rms(total) = 0.13175E-04    rms(broyden)= 0.13175E-04
  rms(prec ) = 0.30547E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4183
  4.7308  2.8656  2.3598  2.3598  2.2512  1.7391  1.0223  1.1842  0.9856  0.9856
  0.9496  0.9496  0.7321  0.5441  0.5012  0.5529  0.5529  0.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07868003
  -V(xc)+E(xc)   XCENC  =         0.00154289
  PAW double counting   =         0.10970801       -0.11144614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03785210
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672737 eV

  energy without entropy =       -1.11672737


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


   POT+DIJ:  cpu time      0.3095: real time      0.3096
    HAMIL1:  cpu time      0.1037: real time      0.1037
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.2354: real time      0.2354
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.7761: real time      0.7763

 Broyden mixing:
  rms(total) = 0.13275E-04    rms(broyden)= 0.13275E-04
  rms(prec ) = 0.23023E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3679
  4.8101  2.8893  2.4060  2.4060  2.2093  1.7545  0.6654  0.6654  1.1887  0.9873
  0.9873  0.9306  0.9306  0.7330  0.5014  0.5456  0.5587  0.5587  0.2621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867986
  -V(xc)+E(xc)   XCENC  =         0.00154280
  PAW double counting   =         0.10969269       -0.11143124
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784855
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672416 eV

  energy without entropy =       -1.11672416


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


   POT+DIJ:  cpu time      0.3093: real time      0.3093
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.2181: real time      0.2181
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.7586: real time      0.7588

 Broyden mixing:
  rms(total) = 0.17226E-04    rms(broyden)= 0.17226E-04
  rms(prec ) = 0.28074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3648
  4.9081  2.8916  2.3868  2.3868  2.3336  1.4058  1.7269  1.1766  1.0500  1.0500
  0.9930  0.9930  0.7332  0.5453  0.5013  0.5508  0.5508  0.2623  0.4246  0.4246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867977
  -V(xc)+E(xc)   XCENC  =         0.00154278
  PAW double counting   =         0.10968873       -0.11142740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784768
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672334 eV

  energy without entropy =       -1.11672334


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


 change of polarisation eV/A/(eV/A) component  1 :     2.108    -0.315    -0.272
 dielectric tensor                  component  1 :     6.870    -0.877    -0.759


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0511: real time      0.0511
    STRESS:  cpu time      0.8374: real time      0.8375
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0512: real time      0.0512
    STRESS:  cpu time      0.8371: real time      0.8371
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.5138: real time      0.5139

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.01642  0.00000 -0.00000           (  0.00031  0.00000 -0.00000)
     0.00000  0.01023 -0.00000           (  0.00000  0.00012  0.00000)
     0.00000 -0.00000  0.01023           ( -0.00000  0.00000  0.00012)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00405  0.00000 -0.00000
     0.00000  0.00252 -0.00000
     0.00000 -0.00000  0.00252


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000     2.73628 -0.00000 -0.00000 (  1.68543 10.00000)
      2.01000      2.01000      2.01000     7.52587 -0.00000 -0.00000 ( -4.60112 10.00000)
      2.01000      2.01000      0.00000    -2.14033  0.00000 -0.00000 ( -0.62990  6.00000)
      2.01000      0.00000      2.01000    -2.14033  0.00000 -0.00000 ( -0.62990  6.00000)
      0.00000      2.01000      2.01000    -5.98755 -0.00000 -0.00000 ( -0.62990  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00606  0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3106: real time      0.3106
    HAMIL1:  cpu time      0.1019: real time      0.1019
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3754: real time      0.3755
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      0.8552: real time      0.8555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.88929406
  ---------------------------------------------------
  free energy    TOTEN  =        -0.88929406 eV

  energy without entropy =       -0.88929406


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


   POT+DIJ:  cpu time      0.3106: real time      0.3106
    HAMIL1:  cpu time      0.1120: real time      0.1120
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3762: real time      0.3762
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9198: real time      0.9199

 Broyden mixing:
  rms(total) = 0.13686E+00    rms(broyden)= 0.13682E+00
  rms(prec ) = 0.27813E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.05711909
  ---------------------------------------------------
  free energy    TOTEN  =        -1.05711909 eV

  energy without entropy =       -1.05711909


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


   POT+DIJ:  cpu time      0.3079: real time      0.3079
    HAMIL1:  cpu time      0.1016: real time      0.1016
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3807: real time      0.3807
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9108: real time      0.9109

 Broyden mixing:
  rms(total) = 0.78377E-01    rms(broyden)= 0.78375E-01
  rms(prec ) = 0.15221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1007
  2.1007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01485141
  -V(xc)+E(xc)   XCENC  =         0.00023518
  PAW double counting   =         0.01743753       -0.01851741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.04808740
  ---------------------------------------------------
  free energy    TOTEN  =        -1.06378352 eV

  energy without entropy =       -1.06378352


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


   POT+DIJ:  cpu time      0.3081: real time      0.3081
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3915: real time      0.3915
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9220: real time      0.9220

 Broyden mixing:
  rms(total) = 0.21294E-01    rms(broyden)= 0.21294E-01
  rms(prec ) = 0.36210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0833
  1.7092  2.4573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06542715
  -V(xc)+E(xc)   XCENC  =         0.00114111
  PAW double counting   =         0.07857452       -0.08088685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03092542
  ---------------------------------------------------
  free energy    TOTEN  =        -1.09752379 eV

  energy without entropy =       -1.09752379


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


   POT+DIJ:  cpu time      0.3082: real time      0.3083
    HAMIL1:  cpu time      0.1016: real time      0.1016
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4261: real time      0.4261
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9639: real time      0.9640

 Broyden mixing:
  rms(total) = 0.54484E-02    rms(broyden)= 0.54477E-02
  rms(prec ) = 0.10005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7282
  2.6585  1.7349  0.7912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07604149
  -V(xc)+E(xc)   XCENC  =         0.00144702
  PAW double counting   =         0.09843022       -0.10026212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03558598
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11201235 eV

  energy without entropy =       -1.11201235


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


   POT+DIJ:  cpu time      0.3109: real time      0.3110
    HAMIL1:  cpu time      0.1184: real time      0.1184
    LRDIAG:  cpu time      0.0332: real time      0.0332
    LRDIIS:  cpu time      0.4396: real time      0.4397
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9922: real time      0.9924

 Broyden mixing:
  rms(total) = 0.32756E-02    rms(broyden)= 0.32752E-02
  rms(prec ) = 0.57552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5450
  2.7603  1.7751  1.0076  0.6370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07764738
  -V(xc)+E(xc)   XCENC  =         0.00149772
  PAW double counting   =         0.10281605       -0.10459294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03669381
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11462035 eV

  energy without entropy =       -1.11462035


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


   POT+DIJ:  cpu time      0.3080: real time      0.3080
    HAMIL1:  cpu time      0.1016: real time      0.1016
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4410: real time      0.4410
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9713: real time      0.9714

 Broyden mixing:
  rms(total) = 0.20672E-02    rms(broyden)= 0.20671E-02
  rms(prec ) = 0.34599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6581
  2.7618  2.2608  1.6488  1.0862  0.5331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07823901
  -V(xc)+E(xc)   XCENC  =         0.00152131
  PAW double counting   =         0.10571641       -0.10747391
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03727359
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11574878 eV

  energy without entropy =       -1.11574878


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


   POT+DIJ:  cpu time      0.3078: real time      0.3079
    HAMIL1:  cpu time      0.1018: real time      0.1018
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4422: real time      0.4422
    LRDIAG:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9725: real time      0.9727

 Broyden mixing:
  rms(total) = 0.85508E-03    rms(broyden)= 0.85499E-03
  rms(prec ) = 0.14449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6461
  2.9607  2.6421  1.7441  1.1132  0.9006  0.5158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07853949
  -V(xc)+E(xc)   XCENC  =         0.00153460
  PAW double counting   =         0.10812353       -0.10988234
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03760010
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11636381 eV

  energy without entropy =       -1.11636381


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1018: real time      0.1018
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4430: real time      0.4430
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9728: real time      0.9730

 Broyden mixing:
  rms(total) = 0.23604E-03    rms(broyden)= 0.23591E-03
  rms(prec ) = 0.40754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  3.0752  2.5662  1.8693  1.2879  1.0768  0.7788  0.5118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07859101
  -V(xc)+E(xc)   XCENC  =         0.00154011
  PAW double counting   =         0.10927477       -0.11102210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03781776
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11661598 eV

  energy without entropy =       -1.11661598


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


   POT+DIJ:  cpu time      0.3077: real time      0.3078
    HAMIL1:  cpu time      0.1020: real time      0.1020
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.4523: real time      0.4523
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9831: real time      0.9832

 Broyden mixing:
  rms(total) = 0.11190E-03    rms(broyden)= 0.11185E-03
  rms(prec ) = 0.19561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6033
  3.4327  2.5131  1.8811  1.6746  1.1096  1.0257  0.6812  0.5086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07863787
  -V(xc)+E(xc)   XCENC  =         0.00154147
  PAW double counting   =         0.10945484       -0.11120008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03783565
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11667730 eV

  energy without entropy =       -1.11667730


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4457: real time      0.4457
    LRDIAG:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9763: real time      0.9765

 Broyden mixing:
  rms(total) = 0.57213E-04    rms(broyden)= 0.57158E-04
  rms(prec ) = 0.92029E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5653
  3.6238  2.4989  2.1156  1.7077  1.1194  1.1194  0.7900  0.5072  0.6052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07865630
  -V(xc)+E(xc)   XCENC  =         0.00154221
  PAW double counting   =         0.10957774       -0.11132014
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03785177
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11670826 eV

  energy without entropy =       -1.11670826


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1017: real time      0.1018
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4093: real time      0.4093
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9393: real time      0.9395

 Broyden mixing:
  rms(total) = 0.37329E-04    rms(broyden)= 0.37307E-04
  rms(prec ) = 0.62078E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7095
  4.4631  2.7527  2.4752  1.7639  1.7200  1.1757  0.9666  0.7301  0.5023  0.5452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867118
  -V(xc)+E(xc)   XCENC  =         0.00154248
  PAW double counting   =         0.10961052       -0.11135199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784845
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671862 eV

  energy without entropy =       -1.11671862


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


   POT+DIJ:  cpu time      0.3079: real time      0.3080
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.4132: real time      0.4132
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9431: real time      0.9433

 Broyden mixing:
  rms(total) = 0.20753E-04    rms(broyden)= 0.20733E-04
  rms(prec ) = 0.36564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5990
  3.7887  2.6126  2.6126  1.8656  1.5999  1.3304  1.0436  0.9853  0.7177  0.4993
  0.5338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07868198
  -V(xc)+E(xc)   XCENC  =         0.00154279
  PAW double counting   =         0.10967501       -0.11141426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784978
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672822 eV

  energy without entropy =       -1.11672822


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


   POT+DIJ:  cpu time      0.3078: real time      0.3080
    HAMIL1:  cpu time      0.1012: real time      0.1012
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.3681: real time      0.3681
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8979: real time      0.8981

 Broyden mixing:
  rms(total) = 0.23950E-04    rms(broyden)= 0.23947E-04
  rms(prec ) = 0.39695E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5499
  4.0203  2.6098  2.6098  2.0518  1.6587  1.4079  1.0784  0.9912  0.7276  0.5525
  0.5038  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867399
  -V(xc)+E(xc)   XCENC  =         0.00154251
  PAW double counting   =         0.10963213       -0.11137186
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784631
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671751 eV

  energy without entropy =       -1.11671751


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


   POT+DIJ:  cpu time      0.3076: real time      0.3076
    HAMIL1:  cpu time      0.1017: real time      0.1017
    LRDIAG:  cpu time      0.0312: real time      0.0312
    LRDIIS:  cpu time      0.3564: real time      0.3564
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8861: real time      0.8862

 Broyden mixing:
  rms(total) = 0.13431E-04    rms(broyden)= 0.13426E-04
  rms(prec ) = 0.21257E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4526
  4.0983  2.6164  2.6164  2.0852  1.6550  1.4281  1.0826  0.9933  0.7276  0.5503
  0.5033  0.3657  0.1619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867849
  -V(xc)+E(xc)   XCENC  =         0.00154268
  PAW double counting   =         0.10966015       -0.11139932
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784901
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672400 eV

  energy without entropy =       -1.11672400


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


   POT+DIJ:  cpu time      0.3079: real time      0.3080
    HAMIL1:  cpu time      0.1013: real time      0.1013
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3115: real time      0.3116
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8409: real time      0.8411

 Broyden mixing:
  rms(total) = 0.26134E-04    rms(broyden)= 0.26134E-04
  rms(prec ) = 0.42416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4203
  3.9323  2.7725  2.4434  1.7807  1.7807  1.4084  1.1604  0.9096  0.8590  0.6966
  0.5213  0.4921  0.5638  0.5638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867671
  -V(xc)+E(xc)   XCENC  =         0.00154262
  PAW double counting   =         0.10965136       -0.11139071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784836
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672181 eV

  energy without entropy =       -1.11672181


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


   POT+DIJ:  cpu time      0.3075: real time      0.3075
    HAMIL1:  cpu time      0.1016: real time      0.1016
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.2879: real time      0.2879
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.8182: real time      0.8184

 Broyden mixing:
  rms(total) = 0.30621E-04    rms(broyden)= 0.30621E-04
  rms(prec ) = 0.49808E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4502
  3.7932  2.6977  2.4749  1.5273  1.5273  1.7887  1.7887  1.2473  1.1061  0.9644
  0.7547  0.5039  0.5717  0.5035  0.5035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867748
  -V(xc)+E(xc)   XCENC  =         0.00154262
  PAW double counting   =         0.10965191       -0.11139132
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784750
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672178 eV

  energy without entropy =       -1.11672178


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.315     2.108    -0.272
 dielectric tensor                  component  2 :    -0.876     6.870    -0.759


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0521: real time      0.0521
    STRESS:  cpu time      0.8381: real time      0.8382
    FORCOR:  cpu time      0.0207: real time      0.0207
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0509: real time      0.0509
    STRESS:  cpu time      0.8466: real time      0.8466
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.5148: real time      0.5149

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.01022 -0.00000 -0.00000           (  0.00012 -0.00000  0.00000)
    -0.00000 -0.01642  0.00000           ( -0.00000  0.00031  0.00000)
    -0.00000  0.00000  0.01022           (  0.00000  0.00000  0.00012)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00252 -0.00000 -0.00000
    -0.00000 -0.00405  0.00000
    -0.00000  0.00000  0.00252


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000     0.00000  2.73630  0.00000 (  1.68543 10.00000)
      2.01000      2.01000      2.01000     0.00000  7.52612  0.00000 ( -4.60112 10.00000)
      2.01000      2.01000      0.00000    -0.00000 -2.14100  0.00000 ( -0.62990  6.00000)
      2.01000      0.00000      2.01000     0.00000 -5.98873 -0.00000 ( -0.62990  6.00000)
      0.00000      2.01000      2.01000     0.00000 -2.14100  0.00000 ( -0.62990  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.00830  0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3090: real time      0.3090
    HAMIL1:  cpu time      0.1031: real time      0.1031
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3778: real time      0.3778
    LRDIAG:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      0.8494: real time      0.8498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.88928066
  ---------------------------------------------------
  free energy    TOTEN  =        -0.88928066 eV

  energy without entropy =       -0.88928066


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1029: real time      0.1029
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3904: real time      0.3904
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9275: real time      0.9277

 Broyden mixing:
  rms(total) = 0.13685E+00    rms(broyden)= 0.13681E+00
  rms(prec ) = 0.27814E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.05710753
  ---------------------------------------------------
  free energy    TOTEN  =        -1.05710753 eV

  energy without entropy =       -1.05710753


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


   POT+DIJ:  cpu time      0.3080: real time      0.3080
    HAMIL1:  cpu time      0.1029: real time      0.1029
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3552: real time      0.3552
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.8924: real time      0.8925

 Broyden mixing:
  rms(total) = 0.78395E-01    rms(broyden)= 0.78392E-01
  rms(prec ) = 0.15222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1006
  2.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01485326
  -V(xc)+E(xc)   XCENC  =         0.00023516
  PAW double counting   =         0.01752913       -0.01860904
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.04806175
  ---------------------------------------------------
  free energy    TOTEN  =        -1.06375974 eV

  energy without entropy =       -1.06375974


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


   POT+DIJ:  cpu time      0.3079: real time      0.3080
    HAMIL1:  cpu time      0.1029: real time      0.1029
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3884: real time      0.3884
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9255: real time      0.9256

 Broyden mixing:
  rms(total) = 0.21307E-01    rms(broyden)= 0.21306E-01
  rms(prec ) = 0.36240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0808
  1.7084  2.4532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06541003
  -V(xc)+E(xc)   XCENC  =         0.00114083
  PAW double counting   =         0.07906614       -0.08137811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03093333
  ---------------------------------------------------
  free energy    TOTEN  =        -1.09751450 eV

  energy without entropy =       -1.09751450


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1030: real time      0.1030
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4326: real time      0.4326
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9693: real time      0.9695

 Broyden mixing:
  rms(total) = 0.54630E-02    rms(broyden)= 0.54623E-02
  rms(prec ) = 0.10025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7281
  2.6572  1.7347  0.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07602777
  -V(xc)+E(xc)   XCENC  =         0.00144669
  PAW double counting   =         0.09898771       -0.10081989
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03559047
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11200374 eV

  energy without entropy =       -1.11200374


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


   POT+DIJ:  cpu time      0.3084: real time      0.3084
    HAMIL1:  cpu time      0.1029: real time      0.1029
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4543: real time      0.4543
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9916: real time      0.9917

 Broyden mixing:
  rms(total) = 0.32670E-02    rms(broyden)= 0.32666E-02
  rms(prec ) = 0.57411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5453
  2.7599  1.7742  1.0094  0.6376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07764901
  -V(xc)+E(xc)   XCENC  =         0.00149782
  PAW double counting   =         0.10340694       -0.10518335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03669769
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11462528 eV

  energy without entropy =       -1.11462528


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


   POT+DIJ:  cpu time      0.3079: real time      0.3079
    HAMIL1:  cpu time      0.1025: real time      0.1026
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4657: real time      0.4657
    LRDIAG:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0131: real time      1.0133

 Broyden mixing:
  rms(total) = 0.20574E-02    rms(broyden)= 0.20573E-02
  rms(prec ) = 0.34426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6587
  2.7601  2.2663  1.6503  1.0824  0.5342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07824383
  -V(xc)+E(xc)   XCENC  =         0.00152141
  PAW double counting   =         0.10628990       -0.10804710
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03727268
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11575229 eV

  energy without entropy =       -1.11575229


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


   POT+DIJ:  cpu time      0.3106: real time      0.3106
    HAMIL1:  cpu time      0.1182: real time      0.1182
    LRDIAG:  cpu time      0.0310: real time      0.0310
    LRDIIS:  cpu time      0.4588: real time      0.4588
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0139: real time      1.0141

 Broyden mixing:
  rms(total) = 0.83983E-03    rms(broyden)= 0.83974E-03
  rms(prec ) = 0.14190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6440
  2.9480  2.6434  1.7431  1.1115  0.9010  0.5170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07854164
  -V(xc)+E(xc)   XCENC  =         0.00153473
  PAW double counting   =         0.10868791       -0.11044630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03760364
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11636893 eV

  energy without entropy =       -1.11636893


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1026: real time      0.1026
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4603: real time      0.4603
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9970: real time      0.9972

 Broyden mixing:
  rms(total) = 0.23662E-03    rms(broyden)= 0.23650E-03
  rms(prec ) = 0.40766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5955
  3.0760  2.5664  1.8669  1.2873  1.0787  0.7799  0.5129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07859102
  -V(xc)+E(xc)   XCENC  =         0.00154008
  PAW double counting   =         0.10979749       -0.11154477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03781505
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11661326 eV

  energy without entropy =       -1.11661326


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


   POT+DIJ:  cpu time      0.3079: real time      0.3079
    HAMIL1:  cpu time      0.1030: real time      0.1030
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4721: real time      0.4721
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0092: real time      1.0094

 Broyden mixing:
  rms(total) = 0.10932E-03    rms(broyden)= 0.10926E-03
  rms(prec ) = 0.19113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  3.4276  2.5154  1.8791  1.6673  1.1170  1.0197  0.6839  0.5098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07863798
  -V(xc)+E(xc)   XCENC  =         0.00154148
  PAW double counting   =         0.10998693       -0.11173213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03783499
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11667669 eV

  energy without entropy =       -1.11667669


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


   POT+DIJ:  cpu time      0.3077: real time      0.3077
    HAMIL1:  cpu time      0.1028: real time      0.1028
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.4660: real time      0.4660
    LRDIAG:  cpu time      0.0343: real time      0.0343
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0101: real time      1.0103

 Broyden mixing:
  rms(total) = 0.56493E-04    rms(broyden)= 0.56439E-04
  rms(prec ) = 0.91225E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5659
  3.6237  2.4996  2.1172  1.7101  1.1199  1.1199  0.7885  0.5083  0.6054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07865610
  -V(xc)+E(xc)   XCENC  =         0.00154220
  PAW double counting   =         0.11010609       -0.11184851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03785068
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11670700 eV

  energy without entropy =       -1.11670700


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


   POT+DIJ:  cpu time      0.3100: real time      0.3100
    HAMIL1:  cpu time      0.1109: real time      0.1109
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4257: real time      0.4257
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9731: real time      0.9732

 Broyden mixing:
  rms(total) = 0.37042E-04    rms(broyden)= 0.37020E-04
  rms(prec ) = 0.61393E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  4.4828  2.7465  2.4877  1.7969  1.6943  1.1771  0.9661  0.7334  0.5038  0.5479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867069
  -V(xc)+E(xc)   XCENC  =         0.00154246
  PAW double counting   =         0.11013955       -0.11188103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784755
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671726 eV

  energy without entropy =       -1.11671726


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


   POT+DIJ:  cpu time      0.3077: real time      0.3078
    HAMIL1:  cpu time      0.1026: real time      0.1027
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.4242: real time      0.4242
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9610: real time      0.9613

 Broyden mixing:
  rms(total) = 0.20941E-04    rms(broyden)= 0.20920E-04
  rms(prec ) = 0.36969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6020
  3.7952  2.6181  2.6181  1.8787  1.6160  1.3221  1.0214  0.9976  0.7200  0.5004
  0.5347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07868182
  -V(xc)+E(xc)   XCENC  =         0.00154278
  PAW double counting   =         0.11020571       -0.11194492
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784908
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672733 eV

  energy without entropy =       -1.11672733


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


   POT+DIJ:  cpu time      0.3082: real time      0.3082
    HAMIL1:  cpu time      0.1030: real time      0.1030
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3711: real time      0.3711
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9085: real time      0.9086

 Broyden mixing:
  rms(total) = 0.23949E-04    rms(broyden)= 0.23946E-04
  rms(prec ) = 0.39639E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5535
  4.0269  2.6149  2.6149  2.0789  1.6699  1.3983  1.0679  0.9972  0.7299  0.5527
  0.5049  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867383
  -V(xc)+E(xc)   XCENC  =         0.00154251
  PAW double counting   =         0.11016310       -0.11190280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784569
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671671 eV

  energy without entropy =       -1.11671671


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


   POT+DIJ:  cpu time      0.3078: real time      0.3079
    HAMIL1:  cpu time      0.1029: real time      0.1029
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.3569: real time      0.3569
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8939: real time      0.8941

 Broyden mixing:
  rms(total) = 0.14999E-04    rms(broyden)= 0.14994E-04
  rms(prec ) = 0.23694E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  3.8418  2.6825  2.5268  1.9905  1.6780  1.3531  1.0561  0.9903  0.7297  0.5565
  0.5056  0.4716  0.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867795
  -V(xc)+E(xc)   XCENC  =         0.00154266
  PAW double counting   =         0.11018892       -0.11192811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784827
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672274 eV

  energy without entropy =       -1.11672274


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


   POT+DIJ:  cpu time      0.3081: real time      0.3081
    HAMIL1:  cpu time      0.1025: real time      0.1025
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3152: real time      0.3152
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8524: real time      0.8525

 Broyden mixing:
  rms(total) = 0.40254E-04    rms(broyden)= 0.40253E-04
  rms(prec ) = 0.64788E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4410
  3.7653  2.7918  2.4119  1.7789  1.7789  1.4988  1.1977  0.9009  0.9009  0.7233
  0.7233  0.6969  0.5186  0.4876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867234
  -V(xc)+E(xc)   XCENC  =         0.00154247
  PAW double counting   =         0.11016134       -0.11190111
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784579
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671544 eV

  energy without entropy =       -1.11671544


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


   POT+DIJ:  cpu time      0.3078: real time      0.3079
    HAMIL1:  cpu time      0.1025: real time      0.1026
    LRDIAG:  cpu time      0.0309: real time      0.0309
    LRDIIS:  cpu time      0.2892: real time      0.2892
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.8259: real time      0.8262

 Broyden mixing:
  rms(total) = 0.33272E-04    rms(broyden)= 0.33272E-04
  rms(prec ) = 0.53869E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  3.7017  2.6984  2.4804  1.8532  1.8532  1.6078  1.6078  1.1807  1.0607  0.9610
  0.7493  0.5776  0.5066  0.4177  0.4177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867615
  -V(xc)+E(xc)   XCENC  =         0.00154258
  PAW double counting   =         0.11017722       -0.11191665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784679
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11671978 eV

  energy without entropy =       -1.11671978


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


   POT+DIJ:  cpu time      0.3080: real time      0.3080
    HAMIL1:  cpu time      0.1027: real time      0.1027
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.2723: real time      0.2723
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.8097: real time      0.8098

 Broyden mixing:
  rms(total) = 0.36653E-04    rms(broyden)= 0.36653E-04
  rms(prec ) = 0.60314E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4198
  3.6602  2.6460  2.5733  2.2442  2.2442  1.6745  1.3525  1.0669  0.9895  0.8377
  0.8377  0.7024  0.5222  0.4927  0.4364  0.4364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867731
  -V(xc)+E(xc)   XCENC  =         0.00154261
  PAW double counting   =         0.11017894       -0.11191829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784704
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672109 eV

  energy without entropy =       -1.11672109


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


   POT+DIJ:  cpu time      0.3080: real time      0.3080
    HAMIL1:  cpu time      0.1027: real time      0.1027
    LRDIAG:  cpu time      0.0311: real time      0.0311
    LRDIIS:  cpu time      0.2606: real time      0.2607
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.7983: real time      0.7986

 Broyden mixing:
  rms(total) = 0.34157E-04    rms(broyden)= 0.34157E-04
  rms(prec ) = 0.56035E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3432
  3.6464  2.6439  2.5703  2.2490  2.2490  1.6761  1.3454  1.0608  0.9937  0.8547
  0.8547  0.7048  0.5224  0.4928  0.4448  0.4448  0.0817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07867837
  -V(xc)+E(xc)   XCENC  =         0.00154265
  PAW double counting   =         0.11018390       -0.11192311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.03784775
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11672268 eV

  energy without entropy =       -1.11672268


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.233    -0.354     2.108
 dielectric tensor                  component  3 :    -0.649    -0.986     6.870


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


    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0511: real time      0.0511
    STRESS:  cpu time      0.8280: real time      0.8281
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.0509: real time      0.0509
    STRESS:  cpu time      0.8284: real time      0.8285
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.5148: real time      0.5148

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.01016  0.00000 -0.00000           (  0.00012  0.00000 -0.00000)
     0.00000  0.01016  0.00000           (  0.00000  0.00012  0.00000)
    -0.00000  0.00000 -0.01646           ( -0.00000  0.00000  0.00031)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00251  0.00000 -0.00000
     0.00000  0.00251  0.00000
    -0.00000  0.00000 -0.00406


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000     0.00000  0.00000  2.73630 (  1.68543 10.00000)
      2.01000      2.01000      2.01000     0.00000  0.00000  7.52602 ( -4.60112 10.00000)
      2.01000      2.01000      0.00000     0.00000 -0.00000 -5.98837 ( -0.62990  6.00000)
      2.01000      0.00000      2.01000    -0.00000  0.00000 -2.14086 ( -0.62990  6.00000)
      0.00000      2.01000      2.01000    -0.00000  0.00000 -2.14086 ( -0.62990  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -0.00776




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


  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.870370    -0.000000     0.000000
           0.000000     6.870370    -0.000000
           0.000000    -0.000000     6.870370
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            4
 Linear response progress:
  Degree of freedom:   1/  4
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.6350: real time      0.6350
    HAMIL1:  cpu time      0.1037: real time      0.1037
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4542: real time      0.4543
    LRDIAG:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      1.2505: real time      1.2508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11603196
  -V(xc)+E(xc)   XCENC  =         0.00067123
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08028246
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19564319 eV

  energy without entropy =       -0.19564319


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


   POT+DIJ:  cpu time      0.6357: real time      0.6358
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4114: real time      0.4114
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2790: real time      1.2792

 Broyden mixing:
  rms(total) = 0.37679E+00    rms(broyden)= 0.37669E+00
  rms(prec ) = 0.78238E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11603196
  -V(xc)+E(xc)   XCENC  =         0.00067123
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08584145
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20120217 eV

  energy without entropy =       -0.20120217


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


   POT+DIJ:  cpu time      0.6357: real time      0.6358
    HAMIL1:  cpu time      0.1042: real time      0.1042
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4282: real time      0.4282
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2964: real time      1.2966

 Broyden mixing:
  rms(total) = 0.28760E+00    rms(broyden)= 0.28759E+00
  rms(prec ) = 0.54063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2940
  2.2940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11525429
  -V(xc)+E(xc)   XCENC  =         0.00066835
  PAW double counting   =         0.00005982       -0.00005833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08665193
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20123637 eV

  energy without entropy =       -0.20123637


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


   POT+DIJ:  cpu time      0.6354: real time      0.6354
    HAMIL1:  cpu time      0.1037: real time      0.1037
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4228: real time      0.4229
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2900: real time      1.2901

 Broyden mixing:
  rms(total) = 0.84367E-01    rms(broyden)= 0.84362E-01
  rms(prec ) = 0.13399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  1.2346  2.2689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11520765
  -V(xc)+E(xc)   XCENC  =         0.00067650
  PAW double counting   =         0.00011699       -0.00011382
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.08709150
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20161948 eV

  energy without entropy =       -0.20161948


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


   POT+DIJ:  cpu time      0.6355: real time      0.6355
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4401: real time      0.4401
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3080: real time      1.3082

 Broyden mixing:
  rms(total) = 0.58271E-01    rms(broyden)= 0.58271E-01
  rms(prec ) = 0.95988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7849
  2.9148  0.8444  1.5954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11555692
  -V(xc)+E(xc)   XCENC  =         0.00068094
  PAW double counting   =         0.00011301       -0.00011006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08689925
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20177227 eV

  energy without entropy =       -0.20177227


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


   POT+DIJ:  cpu time      0.6359: real time      0.6360
    HAMIL1:  cpu time      0.1039: real time      0.1040
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4497: real time      0.4497
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3182: real time      1.3183

 Broyden mixing:
  rms(total) = 0.20891E-01    rms(broyden)= 0.20890E-01
  rms(prec ) = 0.32319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8879
  3.2359  2.2697  1.1753  0.8709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11562668
  -V(xc)+E(xc)   XCENC  =         0.00068396
  PAW double counting   =         0.00009872       -0.00009660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.08694319
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20188380 eV

  energy without entropy =       -0.20188380


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


   POT+DIJ:  cpu time      0.6356: real time      0.6356
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4412: real time      0.4413
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3093: real time      1.3095

 Broyden mixing:
  rms(total) = 0.81789E-02    rms(broyden)= 0.81786E-02
  rms(prec ) = 0.14128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7012
  3.0559  2.2724  1.4535  1.0023  0.7221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11566244
  -V(xc)+E(xc)   XCENC  =         0.00068568
  PAW double counting   =         0.00007950       -0.00007839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08695932
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193498 eV

  energy without entropy =       -0.20193498


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


   POT+DIJ:  cpu time      0.6361: real time      0.6362
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4383: real time      0.4383
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3069: real time      1.3070

 Broyden mixing:
  rms(total) = 0.48225E-02    rms(broyden)= 0.48223E-02
  rms(prec ) = 0.79097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5758
  3.1944  2.3000  1.4939  1.0494  0.7086  0.7086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11563116
  -V(xc)+E(xc)   XCENC  =         0.00068560
  PAW double counting   =         0.00007585       -0.00007490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.08698810
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193272 eV

  energy without entropy =       -0.20193272


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


   POT+DIJ:  cpu time      0.6366: real time      0.6367
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4663: real time      0.4664
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3352: real time      1.3354

 Broyden mixing:
  rms(total) = 0.40888E-02    rms(broyden)= 0.40887E-02
  rms(prec ) = 0.66933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7056
  3.9499  2.4071  1.7511  1.4684  0.9553  0.8710  0.5363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11562335
  -V(xc)+E(xc)   XCENC  =         0.00068570
  PAW double counting   =         0.00007319       -0.00007237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08699845
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193528 eV

  energy without entropy =       -0.20193528


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


   POT+DIJ:  cpu time      0.6364: real time      0.6364
    HAMIL1:  cpu time      0.1040: real time      0.1040
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4094: real time      0.4094
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2784: real time      1.2786

 Broyden mixing:
  rms(total) = 0.13118E-02    rms(broyden)= 0.13117E-02
  rms(prec ) = 0.19527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5541
  3.3103  2.4108  1.8732  1.6055  0.9546  0.9546  0.8113  0.5127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11560404
  -V(xc)+E(xc)   XCENC  =         0.00068592
  PAW double counting   =         0.00006701       -0.00006643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08702358
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20194113 eV

  energy without entropy =       -0.20194113


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


   POT+DIJ:  cpu time      0.6361: real time      0.6362
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4460: real time      0.4460
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3149: real time      1.3151

 Broyden mixing:
  rms(total) = 0.94139E-03    rms(broyden)= 0.94138E-03
  rms(prec ) = 0.15190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  3.5641  2.5676  2.5676  1.5828  1.5290  1.0257  0.8006  0.8006  0.5101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11560589
  -V(xc)+E(xc)   XCENC  =         0.00068581
  PAW double counting   =         0.00006834       -0.00006770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08701830
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193775 eV

  energy without entropy =       -0.20193775


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


   POT+DIJ:  cpu time      0.6358: real time      0.6359
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0285: real time      0.0286
    LRDIIS:  cpu time      0.4246: real time      0.4247
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2931: real time      1.2933

 Broyden mixing:
  rms(total) = 0.12317E-03    rms(broyden)= 0.12311E-03
  rms(prec ) = 0.34519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5852
  3.6531  2.8167  2.3146  1.8384  1.4798  1.0240  0.7929  0.7929  0.6294  0.5099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11560425
  -V(xc)+E(xc)   XCENC  =         0.00068586
  PAW double counting   =         0.00006714       -0.00006653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08702166
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193944 eV

  energy without entropy =       -0.20193944


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


   POT+DIJ:  cpu time      0.6365: real time      0.6365
    HAMIL1:  cpu time      0.1041: real time      0.1041
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4595: real time      0.4595
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3287: real time      1.3290

 Broyden mixing:
  rms(total) = 0.17278E-03    rms(broyden)= 0.17277E-03
  rms(prec ) = 0.28787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5126
  3.6459  2.8480  2.3341  1.5801  1.5801  1.0692  0.8261  0.8261  0.8392  0.5048
  0.5853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11560445
  -V(xc)+E(xc)   XCENC  =         0.00068586
  PAW double counting   =         0.00006712       -0.00006652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.08702138
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20193937 eV

  energy without entropy =       -0.20193937

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
      3      -0.0005      0.00000
      4       0.0007      0.00000
      5      -0.0003      0.00000
      6      -0.0005      0.00000
      7      -0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0000      0.00000
     12      -0.0004      0.00000
     13      -0.0004      0.00000
     14      -0.0003      0.00000
     15      -0.0002      0.00000
     16      -0.0002      0.00000
     17      -0.0002      0.00000
     18      -0.0003      0.00000
     19      -0.0003      0.00000
     20      -0.0006      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0006      0.00000
     24      -0.0007      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0004      0.00000
      6      -0.0006      0.00000
      7       0.0001      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11       0.0000      0.00000
     12      -0.0004      0.00000
     13      -0.0004      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0005      0.00000
     17      -0.0003      0.00000
     18      -0.0004      0.00000
     19      -0.0004      0.00000
     20      -0.0006      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0005      0.00000
      6      -0.0006      0.00000
      7       0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11       0.0000      0.00000
     12      -0.0005      0.00000
     13      -0.0005      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16      -0.0004      0.00000
     17      -0.0004      0.00000
     18      -0.0006      0.00000
     19      -0.0006      0.00000
     20      -0.0006      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0004      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0006      0.00000
      6      -0.0007      0.00000
      7       0.0003      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0005      0.00000
     11       0.0000      0.00000
     12      -0.0005      0.00000
     13      -0.0005      0.00000
     14      -0.0004      0.00000
     15      -0.0004      0.00000
     16       0.0002      0.00000
     17       0.0002      0.00000
     18      -0.0006      0.00000
     19      -0.0006      0.00000
     20      -0.0006      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0003      0.00000
      6      -0.0002      0.00000
      7      -0.0004      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0002      0.00000
     12      -0.0002      0.00000
     13      -0.0004      0.00000
     14      -0.0002      0.00000
     15      -0.0002      0.00000
     16      -0.0003      0.00000
     17      -0.0004      0.00000
     18      -0.0004      0.00000
     19      -0.0003      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0005      0.00000
      6      -0.0006      0.00000
      7       0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0000      0.00000
     12      -0.0004      0.00000
     13      -0.0005      0.00000
     14      -0.0002      0.00000
     15       0.0001      0.00000
     16      -0.0004      0.00000
     17      -0.0004      0.00000
     18      -0.0005      0.00000
     19      -0.0003      0.00000
     20      -0.0006      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0008      0.00000
      5      -0.0006      0.00000
      6      -0.0006      0.00000
      7       0.0003      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0005      0.00000
     11       0.0000      0.00000
     12      -0.0005      0.00000
     13      -0.0005      0.00000
     14      -0.0002      0.00000
     15       0.0002      0.00000
     16      -0.0004      0.00000
     17      -0.0004      0.00000
     18      -0.0006      0.00000
     19      -0.0003      0.00000
     20      -0.0007      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0004      0.00000
      6      -0.0002      0.00000
      7      -0.0003      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0002      0.00000
     12      -0.0003      0.00000
     13      -0.0001      0.00000
     14      -0.0003      0.00000
     15      -0.0002      0.00000
     16      -0.0005      0.00000
     17      -0.0005      0.00000
     18      -0.0005      0.00000
     19      -0.0001      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point   9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0008      0.00000
      5      -0.0006      0.00000
      6      -0.0005      0.00000
      7       0.0002      0.00000
      8       0.0006      0.00000
      9       0.0005      0.00000
     10       0.0006      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0005      0.00000
     14      -0.0005      0.00000
     15       0.0002      0.00000
     16      -0.0006      0.00000
     17      -0.0005      0.00000
     18      -0.0005      0.00000
     19      -0.0001      0.00000
     20      -0.0007      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point  10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
      3      -0.0007      0.00000
      4       0.0008      0.00000
      5      -0.0006      0.00000
      6      -0.0001      0.00000
      7      -0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0007      0.00000
     11      -0.0003      0.00000
     12      -0.0001      0.00000
     13      -0.0003      0.00000
     14      -0.0002      0.00000
     15      -0.0002      0.00000
     16      -0.0006      0.00000
     17      -0.0005      0.00000
     18      -0.0005      0.00000
     19      -0.0001      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0006      0.00000
     24      -0.0005      0.00000

 k-point  11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
      3      -0.0006      0.00000
      4       0.0007      0.00000
      5      -0.0003      0.00000
      6      -0.0005      0.00000
      7      -0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0003      0.00000
     12      -0.0002      0.00000
     13      -0.0004      0.00000
     14      -0.0003      0.00000
     15      -0.0002      0.00000
     16      -0.0003      0.00000
     17      -0.0003      0.00000
     18      -0.0003      0.00000
     19      -0.0003      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0005      0.00000
     24      -0.0007      0.00000

 k-point  12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0007      0.00000
      5      -0.0005      0.00000
      6      -0.0006      0.00000
      7       0.0002      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0001      0.00000
     12      -0.0002      0.00000
     13      -0.0006      0.00000
     14      -0.0002      0.00000
     15      -0.0001      0.00000
     16      -0.0005      0.00000
     17      -0.0003      0.00000
     18      -0.0004      0.00000
     19      -0.0003      0.00000
     20      -0.0006      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point  13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
      3      -0.0007      0.00000
      4       0.0008      0.00000
      5      -0.0006      0.00000
      6      -0.0006      0.00000
      7       0.0003      0.00000
      8       0.0006      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11       0.0000      0.00000
     12      -0.0002      0.00000
     13      -0.0004      0.00000
     14      -0.0006      0.00000
     15      -0.0001      0.00000
     16      -0.0006      0.00000
     17      -0.0002      0.00000
     18      -0.0006      0.00000
     19      -0.0002      0.00000
     20      -0.0007      0.00000
     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0004      0.00000

 k-point  14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
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     11      -0.0002      0.00000
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     18      -0.0005      0.00000
     19      -0.0001      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point  15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
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     11      -0.0000      0.00000
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     15       0.0000      0.00000
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     18      -0.0004      0.00000
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     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0005      0.00000

 k-point  16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
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     12      -0.0003      0.00000
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     18      -0.0005      0.00000
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     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0006      0.00000
     24      -0.0005      0.00000

 k-point  17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
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      4       0.0008      0.00000
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     21      -0.0005      0.00000
     22      -0.0005      0.00000
     23      -0.0005      0.00000
     24      -0.0006      0.00000

 k-point  18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0005      0.00000
      2      -0.0007      0.00000
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      4       0.0008      0.00000
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     21      -0.0004      0.00000
     22      -0.0004      0.00000
     23      -0.0007      0.00000
     24      -0.0004      0.00000

 k-point  19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0006      0.00000
      2      -0.0006      0.00000
      3      -0.0007      0.00000
      4       0.0008      0.00000
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     11      -0.0003      0.00000
     12      -0.0003      0.00000
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     21      -0.0006      0.00000
     22      -0.0005      0.00000
     23      -0.0005      0.00000
     24      -0.0004      0.00000

 k-point  20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
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      4       0.0008      0.00000
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     11      -0.0003      0.00000
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     19      -0.0003     -0.00000
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     21      -0.0006      0.00000
     22      -0.0005      0.00000
     23       0.0000      0.00000
     24      -0.0019      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
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     11      -0.0005      0.00000
     12      -0.0003      0.00000
     13      -0.0000      0.00000
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     22      -0.0006      0.00000
     23      -0.0006      0.00000
     24      -0.0007      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
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     11      -0.0006      0.00000
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     21      -0.0005      0.00000
     22      -0.0007      0.00000
     23      -0.0006      0.00000
     24      -0.0006      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0007      0.00000
     23      -0.0006      0.00000
     24      -0.0006      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0006      0.00000
     23      -0.0005      0.00000
     24      -0.0007      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0006      0.00000
     23      -0.0005      0.00000
     24      -0.0007      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0005      0.00000
     23      -0.0006      0.00000
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 k-point  27 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0007      0.00000
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 k-point  28 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0005      0.00000
     23      -0.0006      0.00000
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 k-point  29 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0006      0.00000
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 k-point  30 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0006      0.00000
     23      -0.0005      0.00000
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 k-point  31 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0005      0.00000
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     11      -0.0005      0.00000
     12      -0.0001      0.00000
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     14       0.0000      0.00000
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     22      -0.0005      0.00000
     23      -0.0006      0.00000
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 k-point  32 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
      3      -0.0005      0.00000
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     22      -0.0006      0.00000
     23      -0.0005      0.00000
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 k-point  33 :       0.1429    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0006      0.00000
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     11      -0.0005      0.00000
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     22      -0.0006      0.00000
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 k-point  34 :       0.1429    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0006      0.00000
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     22      -0.0006      0.00000
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 k-point  35 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     11      -0.0004      0.00000
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     22      -0.0006      0.00000
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 k-point  36 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     22      -0.0006      0.00000
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 k-point  37 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
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     11      -0.0005      0.00000
     12      -0.0002      0.00000
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     20      -0.0004      0.00000
     21      -0.0007      0.00000
     22      -0.0005      0.00000
     23      -0.0006      0.00000
     24      -0.0005      0.00000

 k-point  38 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
      3      -0.0005      0.00000
      4       0.0008      0.00000
      5       0.0002      0.00000
      6      -0.0006      0.00000
      7      -0.0005      0.00000
      8       0.0005      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0006      0.00000
     12      -0.0007      0.00000
     13      -0.0004      0.00000
     14      -0.0002      0.00000
     15      -0.0003      0.00000
     16       0.0000      0.00000
     17       0.0002      0.00000
     18       0.0003      0.00000
     19      -0.0006      0.00000
     20      -0.0005      0.00000
     21      -0.0006      0.00000
     22      -0.0006      0.00000
     23      -0.0004      0.00000
     24      -0.0007      0.00000

 k-point  39 :       0.2857    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0006      0.00000
      3      -0.0006      0.00000
      4       0.0008      0.00000
      5      -0.0002      0.00000
      6      -0.0002      0.00000
      7      -0.0006      0.00000
      8       0.0005      0.00000
      9       0.0006      0.00000
     10       0.0006      0.00000
     11      -0.0005      0.00000
     12      -0.0003      0.00000
     13      -0.0003      0.00000
     14      -0.0003      0.00000
     15      -0.0002      0.00000
     16      -0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0003      0.00000
     19      -0.0003      0.00000
     20      -0.0005      0.00000
     21      -0.0006      0.00000
     22      -0.0006      0.00000
     23      -0.0005      0.00000
     24      -0.0006      0.00000

 k-point  40 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0007      0.00000
      2      -0.0007      0.00000
      3      -0.0005      0.00000
      4       0.0008      0.00000
      5       0.0001      0.00000
      6      -0.0006      0.00000
      7      -0.0004      0.00000
      8       0.0005      0.00000
      9       0.0005      0.00000
     10       0.0005      0.00000
     11      -0.0005      0.00000
     12      -0.0007      0.00000
     13      -0.0000      0.00000
     14      -0.0004      0.00000
     15      -0.0002      0.00000
     16      -0.0002      0.00000
     17       0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0006      0.00000
     20      -0.0005      0.00000
     21      -0.0005      0.00000
     22      -0.0007      0.00000
     23      -0.0003      0.00000
     24      -0.0007      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0510: real time      0.0510
    STRESS:  cpu time      0.8276: real time      0.8276
    FORCOR:  cpu time      0.0243: real time      0.0243
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0507: real time      0.0507
    STRESS:  cpu time      0.8090: real time      0.8091
    FORCOR:  cpu time      0.0210: real time      0.0210
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0508: real time      0.0508
    STRESS:  cpu time      0.8089: real time      0.8089
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0509: real time      0.0509
    STRESS:  cpu time      0.8271: real time      0.8272
    FORCOR:  cpu time      0.0233: real time      0.0233
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.01953  0.00000 -0.00000
     0.00000 -0.00805 -0.00000
    -0.00000 -0.00000 -0.00805


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -6.231223     -0.000000      0.000000
      2.01000      2.01000      2.01000         3.332164      0.000000     -0.000000
      2.01000      2.01000      0.00000         0.852436      0.000000     -0.000000
      2.01000      0.00000      2.01000         0.852436      0.000000     -0.000000
      0.00000      2.01000      2.01000         1.194186      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :   2.738   0.000   0.000
                   rigid augmentation           :   1.685   0.000   0.000
                   ionic contribution           :  10.000   0.000   0.000
                   Berry contribution           :  -8.948   0.000   0.000


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


 Linear response progress:
  Degree of freedom:   2/  4
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.6370: real time      0.6370
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.2386: real time      0.2387
    LRDIAG:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      1.0373: real time      1.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15874182
  -V(xc)+E(xc)   XCENC  =         0.00083092
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24091981
  ---------------------------------------------------
  free energy    TOTEN  =        -0.39883071 eV

  energy without entropy =       -0.39883071


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


   POT+DIJ:  cpu time      0.6359: real time      0.6359
    HAMIL1:  cpu time      0.1039: real time      0.1040
    LRDIAG:  cpu time      0.0290: real time      0.0290
    LRDIIS:  cpu time      0.2980: real time      0.2980
    LRDIAG:  cpu time      0.0287: real time      0.0287
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1675: real time      1.1676

 Broyden mixing:
  rms(total) = 0.11873E+01    rms(broyden)= 0.11860E+01
  rms(prec ) = 0.23497E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15874182
  -V(xc)+E(xc)   XCENC  =         0.00083092
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.27637498
  ---------------------------------------------------
  free energy    TOTEN  =        -0.43428588 eV

  energy without entropy =       -0.43428588


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


   POT+DIJ:  cpu time      0.6359: real time      0.6359
    HAMIL1:  cpu time      0.1034: real time      0.1034
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3413: real time      0.3413
    LRDIAG:  cpu time      0.0285: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2098: real time      1.2100

 Broyden mixing:
  rms(total) = 0.64392E+00    rms(broyden)= 0.64383E+00
  rms(prec ) = 0.11954E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0445
  2.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.14444513
  -V(xc)+E(xc)   XCENC  =         0.00074475
  PAW double counting   =        -0.00056940        0.00054498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.28822093
  ---------------------------------------------------
  free energy    TOTEN  =        -0.43194572 eV

  energy without entropy =       -0.43194572


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


   POT+DIJ:  cpu time      0.6363: real time      0.6363
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.3495: real time      0.3495
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2188: real time      1.2190

 Broyden mixing:
  rms(total) = 0.18418E+00    rms(broyden)= 0.18418E+00
  rms(prec ) = 0.30657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2962
  0.7074  1.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13267071
  -V(xc)+E(xc)   XCENC  =         0.00067261
  PAW double counting   =        -0.00036386        0.00035905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.29760983
  ---------------------------------------------------
  free energy    TOTEN  =        -0.42961273 eV

  energy without entropy =       -0.42961273


----------------------------------------- Iteration    7(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.6360: real time      0.6360
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3881: real time      0.3881
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2573

 Broyden mixing:
  rms(total) = 0.95894E-01    rms(broyden)= 0.95894E-01
  rms(prec ) = 0.14072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6293
  2.4009  1.1527  1.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13480934
  -V(xc)+E(xc)   XCENC  =         0.00068353
  PAW double counting   =        -0.00036163        0.00035455
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.29538466
  ---------------------------------------------------
  free energy    TOTEN  =        -0.42951755 eV

  energy without entropy =       -0.42951755


----------------------------------------- Iteration    7(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6358: real time      0.6358
    HAMIL1:  cpu time      0.1038: real time      0.1038
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3838: real time      0.3839
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2528: real time      1.2529

 Broyden mixing:
  rms(total) = 0.19174E-01    rms(broyden)= 0.19171E-01
  rms(prec ) = 0.37311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4516
  2.4872  1.2722  1.2722  0.7749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13485814
  -V(xc)+E(xc)   XCENC  =         0.00068203
  PAW double counting   =        -0.00016599        0.00015807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.29487112
  ---------------------------------------------------
  free energy    TOTEN  =        -0.42905515 eV

  energy without entropy =       -0.42905515


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


   POT+DIJ:  cpu time      0.6360: real time      0.6361
    HAMIL1:  cpu time      0.1035: real time      0.1035
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4141: real time      0.4141
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2826: real time      1.2828

 Broyden mixing:
  rms(total) = 0.10514E-01    rms(broyden)= 0.10512E-01
  rms(prec ) = 0.18022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4312
  2.5456  1.5165  1.5165  1.0192  0.5580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13475326
  -V(xc)+E(xc)   XCENC  =         0.00068146
  PAW double counting   =        -0.00015715        0.00014889
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.29495159
  ---------------------------------------------------
  free energy    TOTEN  =        -0.42903164 eV

  energy without entropy =       -0.42903164


----------------------------------------- Iteration    7(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.6361: real time      0.6362
    HAMIL1:  cpu time      0.1039: real time      0.1039
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4167: real time      0.4167
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2862: real time      1.2864

 Broyden mixing:
  rms(total) = 0.63609E-02    rms(broyden)= 0.63608E-02
  rms(prec ) = 0.10860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4305
  2.5923  2.0283  1.3145  1.1442  0.9601  0.5438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13471454
  -V(xc)+E(xc)   XCENC  =         0.00068135
  PAW double counting   =        -0.00015939        0.00015083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.29498922
  ---------------------------------------------------
  free energy    TOTEN  =        -0.42903097 eV

  energy without entropy =       -0.42903097

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0007      0.00000
      6       0.0008      0.00000
      7      -0.0023      0.00000
      8      -0.0003      0.00000
      9      -0.0014      0.00000
     10      -0.0014      0.00000
     11      -0.0028      0.00000
     12       0.0011      0.00000
     13       0.0011      0.00000
     14      -0.0000      0.00000
     15      -0.0016      0.00000
     16      -0.0013      0.00000
     17      -0.0010      0.00000
     18      -0.0007      0.00000
     19      -0.0007      0.00000
     20       0.0057      0.00000
     21       0.0057      0.00000
     22       0.0057      0.00000
     23       0.0070      0.00000
     24       0.0070      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0087      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0006      0.00000
      6       0.0032      0.00000
      7      -0.0060      0.00000
      8      -0.0014      0.00000
      9      -0.0014      0.00000
     10      -0.0003      0.00000
     11      -0.0031      0.00000
     12       0.0015      0.00000
     13       0.0015      0.00000
     14      -0.0036      0.00000
     15      -0.0036      0.00000
     16       0.0027      0.00000
     17       0.0003      0.00000
     18       0.0007      0.00000
     19       0.0007      0.00000
     20       0.0058      0.00000
     21       0.0046      0.00000
     22       0.0046      0.00000
     23       0.0069      0.00000
     24       0.0062      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0087      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0023      0.00000
      6       0.0032      0.00000
      7      -0.0078      0.00000
      8      -0.0015      0.00000
      9      -0.0015      0.00000
     10      -0.0002      0.00000
     11      -0.0036      0.00000
     12       0.0024      0.00000
     13       0.0024      0.00000
     14      -0.0049      0.00000
     15      -0.0049      0.00000
     16       0.0023      0.00000
     17       0.0017      0.00000
     18       0.0022      0.00000
     19       0.0022      0.00000
     20       0.0060      0.00000
     21       0.0037      0.00000
     22       0.0037      0.00000
     23       0.0069      0.00000
     24       0.0056      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0029      0.00000
      6       0.0032      0.00000
      7      -0.0084      0.00000
      8      -0.0015      0.00000
      9      -0.0015      0.00000
     10      -0.0001      0.00000
     11      -0.0036      0.00000
     12       0.0028      0.00000
     13       0.0028      0.00000
     14       0.0022      0.00000
     15       0.0021      0.00000
     16      -0.0056      0.00000
     17      -0.0056      0.00000
     18       0.0030      0.00000
     19       0.0030      0.00000
     20       0.0061      0.00000
     21       0.0035      0.00000
     22       0.0035      0.00000
     23       0.0069      0.00000
     24       0.0054      0.00000

 k-point   5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0083      0.00000
      2       0.0083      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5      -0.0001      0.00000
      6      -0.0027      0.00000
      7       0.0005      0.00000
      8      -0.0008      0.00000
      9      -0.0014      0.00000
     10      -0.0009      0.00000
     11      -0.0005      0.00000
     12      -0.0005      0.00000
     13       0.0009      0.00000
     14      -0.0008      0.00000
     15      -0.0021      0.00000
     16       0.0002      0.00000
     17       0.0007      0.00000
     18       0.0001      0.00000
     19      -0.0006      0.00000
     20       0.0054      0.00000
     21       0.0051      0.00000
     22       0.0051      0.00000
     23       0.0067      0.00000
     24       0.0061      0.00000

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0087      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0021      0.00000
      6       0.0025      0.00000
      7      -0.0069      0.00000
      8      -0.0011      0.00000
      9      -0.0015      0.00000
     10      -0.0006      0.00000
     11      -0.0031      0.00000
     12       0.0017      0.00000
     13       0.0021      0.00000
     14      -0.0011      0.00000
     15      -0.0042      0.00000
     16       0.0020      0.00000
     17       0.0008      0.00000
     18       0.0020      0.00000
     19      -0.0001      0.00000
     20       0.0059      0.00000
     21       0.0039      0.00000
     22       0.0043      0.00000
     23       0.0067      0.00000
     24       0.0054      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0029      0.00000
      6       0.0032      0.00000
      7      -0.0083      0.00000
      8      -0.0015      0.00000
      9      -0.0015      0.00000
     10      -0.0002      0.00000
     11      -0.0035      0.00000
     12       0.0020      0.00000
     13       0.0028      0.00000
     14      -0.0005      0.00000
     15      -0.0055      0.00000
     16       0.0022      0.00000
     17       0.0005      0.00000
     18       0.0030      0.00000
     19       0.0002      0.00000
     20       0.0060      0.00000
     21       0.0036      0.00000
     22       0.0040      0.00000
     23       0.0067      0.00000
     24       0.0053      0.00000

 k-point   8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0082      0.00000
      2       0.0082      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0011      0.00000
      6      -0.0026      0.00000
      7      -0.0006      0.00000
      8      -0.0009      0.00000
      9      -0.0014      0.00000
     10      -0.0009      0.00000
     11      -0.0005      0.00000
     12       0.0002      0.00000
     13      -0.0015      0.00000
     14       0.0002      0.00000
     15      -0.0015      0.00000
     16       0.0022      0.00000
     17       0.0014      0.00000
     18       0.0020      0.00000
     19      -0.0023      0.00000
     20       0.0051      0.00000
     21       0.0049      0.00000
     22       0.0053      0.00000
     23       0.0065      0.00000
     24       0.0052      0.00000

 k-point   9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0028      0.00000
      6       0.0019      0.00000
      7      -0.0068      0.00000
      8      -0.0013      0.00000
      9      -0.0004      0.00000
     10      -0.0015      0.00000
     11      -0.0031      0.00000
     12      -0.0014      0.00000
     13       0.0029      0.00000
     14       0.0028      0.00000
     15      -0.0052      0.00000
     16       0.0030      0.00000
     17       0.0025      0.00000
     18       0.0027      0.00000
     19      -0.0028      0.00000
     20       0.0060      0.00000
     21       0.0038      0.00000
     22       0.0050      0.00000
     23       0.0066      0.00000
     24       0.0051      0.00000

 k-point  10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0082      0.00000
      2       0.0082      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0024      0.00000
      6      -0.0025      0.00000
      7      -0.0018      0.00000
      8      -0.0009      0.00000
      9      -0.0009      0.00000
     10      -0.0014      0.00000
     11      -0.0005      0.00000
     12      -0.0015      0.00000
     13       0.0006      0.00000
     14      -0.0010      0.00000
     15      -0.0013      0.00000
     16       0.0028      0.00000
     17       0.0026      0.00000
     18       0.0027      0.00000
     19      -0.0031      0.00000
     20       0.0050      0.00000
     21       0.0050      0.00000
     22       0.0057      0.00000
     23       0.0065      0.00000
     24       0.0049      0.00000

 k-point  11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0081      0.00000
      2       0.0078      0.00000
      3       0.0084      0.00000
      4      -0.0011      0.00000
      5      -0.0007      0.00000
      6       0.0008      0.00000
      7      -0.0023      0.00000
      8      -0.0012      0.00000
      9      -0.0009      0.00000
     10      -0.0010      0.00000
     11      -0.0002      0.00000
     12      -0.0009      0.00000
     13       0.0016      0.00000
     14      -0.0001      0.00000
     15      -0.0007      0.00000
     16      -0.0002      0.00000
     17      -0.0010      0.00000
     18      -0.0006      0.00000
     19      -0.0004      0.00000
     20       0.0055      0.00000
     21       0.0053      0.00000
     22       0.0052      0.00000
     23       0.0061      0.00000
     24       0.0064      0.00000

 k-point  12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0087      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0018      0.00000
      6       0.0032      0.00000
      7      -0.0072      0.00000
      8      -0.0015      0.00000
      9      -0.0007      0.00000
     10      -0.0010      0.00000
     11      -0.0025      0.00000
     12      -0.0005      0.00000
     13       0.0030      0.00000
     14      -0.0012      0.00000
     15      -0.0011      0.00000
     16       0.0024      0.00000
     17      -0.0003      0.00000
     18       0.0006      0.00000
     19      -0.0003      0.00000
     20       0.0059      0.00000
     21       0.0042      0.00000
     22       0.0045      0.00000
     23       0.0065      0.00000
     24       0.0053      0.00000

 k-point  13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0029      0.00000
      6       0.0032      0.00000
      7      -0.0083      0.00000
      8      -0.0015      0.00000
      9      -0.0006      0.00000
     10      -0.0011      0.00000
     11      -0.0035      0.00000
     12      -0.0008      0.00000
     13       0.0011      0.00000
     14       0.0031      0.00000
     15      -0.0015      0.00000
     16       0.0028      0.00000
     17      -0.0016      0.00000
     18       0.0025      0.00000
     19      -0.0009      0.00000
     20       0.0060      0.00000
     21       0.0038      0.00000
     22       0.0041      0.00000
     23       0.0066      0.00000
     24       0.0052      0.00000

 k-point  14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0082      0.00000
      2       0.0082      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0007      0.00000
      6      -0.0026      0.00000
      7      -0.0002      0.00000
      8      -0.0008      0.00000
      9      -0.0012      0.00000
     10      -0.0011      0.00000
     11      -0.0005      0.00000
     12       0.0001      0.00000
     13      -0.0007      0.00000
     14       0.0006      0.00000
     15      -0.0008      0.00000
     16       0.0020      0.00000
     17       0.0005      0.00000
     18       0.0016      0.00000
     19      -0.0028      0.00000
     20       0.0053      0.00000
     21       0.0051      0.00000
     22       0.0053      0.00000
     23       0.0063      0.00000
     24       0.0052      0.00000

 k-point  15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0028      0.00000
      6       0.0018      0.00000
      7      -0.0066      0.00000
      8      -0.0015      0.00000
      9      -0.0002      0.00000
     10      -0.0014      0.00000
     11      -0.0031      0.00000
     12      -0.0008      0.00000
     13       0.0019      0.00000
     14       0.0028      0.00000
     15      -0.0029      0.00000
     16       0.0031      0.00000
     17       0.0016      0.00000
     18       0.0015      0.00000
     19      -0.0027      0.00000
     20       0.0061      0.00000
     21       0.0040      0.00000
     22       0.0049      0.00000
     23       0.0063      0.00000
     24       0.0051      0.00000

 k-point  16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0082      0.00000
      2       0.0082      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0023      0.00000
      6      -0.0026      0.00000
      7      -0.0017      0.00000
      8      -0.0009      0.00000
      9      -0.0009      0.00000
     10      -0.0014      0.00000
     11      -0.0006      0.00000
     12       0.0006      0.00000
     13      -0.0014      0.00000
     14       0.0001      0.00000
     15      -0.0008      0.00000
     16       0.0025      0.00000
     17       0.0020      0.00000
     18       0.0021      0.00000
     19      -0.0031      0.00000
     20       0.0051      0.00000
     21       0.0051      0.00000
     22       0.0056      0.00000
     23       0.0062      0.00000
     24       0.0049      0.00000

 k-point  17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0081      0.00000
      2       0.0078      0.00000
      3       0.0084      0.00000
      4      -0.0011      0.00000
      5      -0.0007      0.00000
      6       0.0009      0.00000
      7      -0.0023      0.00000
      8      -0.0012      0.00000
      9      -0.0008      0.00000
     10      -0.0011      0.00000
     11       0.0001      0.00000
     12       0.0009      0.00000
     13       0.0017      0.00000
     14       0.0001      0.00000
     15      -0.0002      0.00000
     16       0.0001      0.00000
     17      -0.0012      0.00000
     18      -0.0005      0.00000
     19      -0.0010      0.00000
     20       0.0056      0.00000
     21       0.0055      0.00000
     22       0.0052      0.00000
     23       0.0052      0.00000
     24       0.0058      0.00000

 k-point  18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0086      0.00000
      2       0.0078      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0026      0.00000
      6       0.0032      0.00000
      7      -0.0079      0.00000
      8      -0.0015      0.00000
      9      -0.0002      0.00000
     10      -0.0014      0.00000
     11      -0.0031      0.00000
     12       0.0015      0.00000
     13       0.0037      0.00000
     14      -0.0011      0.00000
     15      -0.0013      0.00000
     16       0.0028      0.00000
     17       0.0027      0.00000
     18      -0.0014      0.00000
     19      -0.0026      0.00000
     20       0.0061      0.00000
     21       0.0047      0.00000
     22       0.0048      0.00000
     23       0.0061      0.00000
     24       0.0047      0.00000

 k-point  19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0082      0.00000
      2       0.0082      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5       0.0017      0.00000
      6      -0.0026      0.00000
      7      -0.0011      0.00000
      8      -0.0010      0.00000
      9      -0.0008      0.00000
     10      -0.0012      0.00000
     11      -0.0006      0.00000
     12       0.0006      0.00000
     13       0.0033      0.00000
     14      -0.0009      0.00000
     15       0.0001      0.00000
     16       0.0002      0.00000
     17       0.0007      0.00000
     18       0.0009      0.00000
     19      -0.0031      0.00000
     20       0.0054      0.00000
     21       0.0054      0.00000
     22       0.0054      0.00000
     23       0.0052      0.00000
     24       0.0043      0.00000

 k-point  20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0081      0.00000
      2       0.0078      0.00000
      3       0.0083      0.00000
      4      -0.0011      0.00000
      5      -0.0007      0.00000
      6      -0.0021      0.00000
      7       0.0007      0.00000
      8      -0.0012      0.00000
      9      -0.0007      0.00000
     10      -0.0010      0.00000
     11       0.0003      0.00000
     12       0.0023      0.00000
     13       0.0011      0.00000
     14       0.0002      0.00000
     15      -0.0004      0.00000
     16       0.0008      0.00000
     17      -0.0021      0.00000
     18      -0.0000      0.00000
     19      -0.0011      0.00000
     20       0.0056      0.00000
     21       0.0058      0.00000
     22       0.0054      0.00000
     23       0.0011      0.00000
     24      -0.0041      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0014      0.00000
      6      -0.0027      0.00000
      7       0.0019      0.00000
      8      -0.0014      0.00000
      9      -0.0003      0.00000
     10      -0.0014      0.00000
     11       0.0018      0.00000
     12       0.0005      0.00000
     13      -0.0026      0.00000
     14      -0.0012      0.00000
     15       0.0029      0.00000
     16      -0.0028      0.00000
     17      -0.0011      0.00000
     18      -0.0015      0.00000
     19      -0.0011      0.00000
     20       0.0057      0.00000
     21       0.0056      0.00000
     22       0.0057      0.00000
     23       0.0070      0.00000
     24       0.0066      0.00000

 k-point  22 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0023      0.00000
      6      -0.0027      0.00000
      7       0.0029      0.00000
      8      -0.0013      0.00000
      9      -0.0003      0.00000
     10      -0.0015      0.00000
     11       0.0030      0.00000
     12      -0.0013      0.00000
     13      -0.0019      0.00000
     14       0.0016      0.00000
     15       0.0029      0.00000
     16      -0.0026      0.00000
     17      -0.0019      0.00000
     18      -0.0022      0.00000
     19      -0.0017      0.00000
     20       0.0059      0.00000
     21       0.0059      0.00000
     22       0.0058      0.00000
     23       0.0070      0.00000
     24       0.0061      0.00000

 k-point  23 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0025      0.00000
      6      -0.0027      0.00000
      7       0.0032      0.00000
      8      -0.0013      0.00000
      9      -0.0003      0.00000
     10      -0.0015      0.00000
     11       0.0036      0.00000
     12      -0.0024      0.00000
     13      -0.0014      0.00000
     14      -0.0024      0.00000
     15      -0.0025      0.00000
     16       0.0031      0.00000
     17       0.0030      0.00000
     18      -0.0024      0.00000
     19      -0.0025      0.00000
     20       0.0060      0.00000
     21       0.0062      0.00000
     22       0.0061      0.00000
     23       0.0070      0.00000
     24       0.0059      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0020      0.00000
      6       0.0031      0.00000
      7      -0.0033      0.00000
      8      -0.0014      0.00000
      9      -0.0003      0.00000
     10      -0.0014      0.00000
     11       0.0009      0.00000
     12       0.0021      0.00000
     13      -0.0024      0.00000
     14       0.0003      0.00000
     15       0.0029      0.00000
     16      -0.0035      0.00000
     17      -0.0029      0.00000
     18      -0.0011      0.00000
     19      -0.0006      0.00000
     20       0.0055      0.00000
     21       0.0058      0.00000
     22       0.0057      0.00000
     23       0.0067      0.00000
     24       0.0065      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0029      0.00000
      6      -0.0008      0.00000
      7       0.0016      0.00000
      8      -0.0014      0.00000
      9      -0.0003      0.00000
     10      -0.0014      0.00000
     11       0.0025      0.00000
     12       0.0011      0.00000
     13      -0.0016      0.00000
     14       0.0022      0.00000
     15       0.0029      0.00000
     16      -0.0062      0.00000
     17      -0.0020      0.00000
     18      -0.0018      0.00000
     19      -0.0007      0.00000
     20       0.0057      0.00000
     21       0.0059      0.00000
     22       0.0058      0.00000
     23       0.0067      0.00000
     24       0.0062      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0087      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5      -0.0014      0.00000
      6      -0.0039      0.00000
      7       0.0032      0.00000
      8      -0.0006      0.00000
      9      -0.0013      0.00000
     10      -0.0012      0.00000
     11       0.0025      0.00000
     12      -0.0018      0.00000
     13      -0.0012      0.00000
     14      -0.0017      0.00000
     15       0.0010      0.00000
     16       0.0020      0.00000
     17      -0.0012      0.00000
     18      -0.0007      0.00000
     19      -0.0010      0.00000
     20       0.0050      0.00000
     21       0.0058      0.00000
     22       0.0057      0.00000
     23       0.0066      0.00000
     24       0.0058      0.00000

 k-point  27 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0030      0.00000
      6      -0.0022      0.00000
      7       0.0031      0.00000
      8      -0.0013      0.00000
      9      -0.0003      0.00000
     10      -0.0015      0.00000
     11       0.0035      0.00000
     12       0.0004      0.00000
     13      -0.0009      0.00000
     14       0.0022      0.00000
     15       0.0029      0.00000
     16      -0.0072      0.00000
     17      -0.0009      0.00000
     18      -0.0027      0.00000
     19      -0.0008      0.00000
     20       0.0059      0.00000
     21       0.0062      0.00000
     22       0.0061      0.00000
     23       0.0066      0.00000
     24       0.0060      0.00000

 k-point  28 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0087      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5      -0.0020      0.00000
      6      -0.0032      0.00000
      7       0.0032      0.00000
      8      -0.0003      0.00000
      9      -0.0013      0.00000
     10      -0.0015      0.00000
     11       0.0035      0.00000
     12      -0.0021      0.00000
     13      -0.0027      0.00000
     14      -0.0021      0.00000
     15       0.0030      0.00000
     16       0.0022      0.00000
     17      -0.0015      0.00000
     18      -0.0011      0.00000
     19      -0.0012      0.00000
     20       0.0051      0.00000
     21       0.0061      0.00000
     22       0.0061      0.00000
     23       0.0066      0.00000
     24       0.0055      0.00000

 k-point  29 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0043      0.00000
      6       0.0031      0.00000
      7      -0.0010      0.00000
      8      -0.0014      0.00000
      9      -0.0004      0.00000
     10      -0.0014      0.00000
     11       0.0022      0.00000
     12       0.0035      0.00000
     13       0.0030      0.00000
     14      -0.0007      0.00000
     15       0.0028      0.00000
     16      -0.0067      0.00000
     17      -0.0026      0.00000
     18      -0.0069      0.00000
     19       0.0019      0.00000
     20       0.0058      0.00000
     21       0.0061      0.00000
     22       0.0059      0.00000
     23       0.0063      0.00000
     24       0.0063      0.00000

 k-point  30 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0046      0.00000
      6       0.0003      0.00000
      7       0.0021      0.00000
      8      -0.0014      0.00000
      9      -0.0014      0.00000
     10      -0.0004      0.00000
     11       0.0033      0.00000
     12       0.0029      0.00000
     13       0.0031      0.00000
     14       0.0004      0.00000
     15       0.0028      0.00000
     16      -0.0038      0.00000
     17      -0.0075      0.00000
     18      -0.0075      0.00000
     19       0.0027      0.00000
     20       0.0060      0.00000
     21       0.0063      0.00000
     22       0.0061      0.00000
     23       0.0062      0.00000
     24       0.0062      0.00000

 k-point  31 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0087      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5      -0.0003      0.00000
      6      -0.0043      0.00000
      7       0.0026      0.00000
      8      -0.0005      0.00000
      9      -0.0013      0.00000
     10      -0.0013      0.00000
     11       0.0026      0.00000
     12      -0.0013      0.00000
     13      -0.0029      0.00000
     14      -0.0036      0.00000
     15       0.0027      0.00000
     16       0.0010      0.00000
     17       0.0024      0.00000
     18       0.0022      0.00000
     19      -0.0028      0.00000
     20       0.0042      0.00000
     21       0.0061      0.00000
     22       0.0059      0.00000
     23       0.0065      0.00000
     24       0.0049      0.00000

 k-point  32 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0070      0.00000
      6       0.0030      0.00000
      7       0.0016      0.00000
      8      -0.0014      0.00000
      9      -0.0014      0.00000
     10      -0.0004      0.00000
     11       0.0033      0.00000
     12       0.0029      0.00000
     13       0.0039      0.00000
     14       0.0021      0.00000
     15       0.0028      0.00000
     16      -0.0055      0.00000
     17      -0.0081      0.00000
     18      -0.0082      0.00000
     19       0.0030      0.00000
     20       0.0063      0.00000
     21       0.0063      0.00000
     22       0.0062      0.00000
     23       0.0059      0.00000
     24       0.0063      0.00000

 k-point  33 :       0.1429    0.2857    0.1429
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0083      0.00000
      3       0.0083      0.00000
      4      -0.0011      0.00000
      5      -0.0020      0.00000
      6      -0.0027      0.00000
      7       0.0025      0.00000
      8      -0.0008      0.00000
      9      -0.0012      0.00000
     10      -0.0011      0.00000
     11       0.0018      0.00000
     12       0.0010      0.00000
     13      -0.0011      0.00000
     14       0.0005      0.00000
     15       0.0002      0.00000
     16      -0.0016      0.00000
     17      -0.0012      0.00000
     18      -0.0009      0.00000
     19      -0.0008      0.00000
     20       0.0052      0.00000
     21       0.0057      0.00000
     22       0.0059      0.00000
     23       0.0061      0.00000
     24       0.0060      0.00000

 k-point  34 :       0.1429    0.4286    0.1429
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0083      0.00000
      3       0.0083      0.00000
      4      -0.0011      0.00000
      5      -0.0025      0.00000
      6      -0.0027      0.00000
      7       0.0031      0.00000
      8      -0.0008      0.00000
      9      -0.0013      0.00000
     10      -0.0011      0.00000
     11       0.0033      0.00000
     12       0.0005      0.00000
     13      -0.0005      0.00000
     14      -0.0012      0.00000
     15       0.0005      0.00000
     16      -0.0016      0.00000
     17      -0.0003      0.00000
     18      -0.0019      0.00000
     19      -0.0007      0.00000
     20       0.0053      0.00000
     21       0.0061      0.00000
     22       0.0062      0.00000
     23       0.0061      0.00000
     24       0.0057      0.00000

 k-point  35 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0035      0.00000
      6       0.0031      0.00000
      7      -0.0018      0.00000
      8      -0.0014      0.00000
      9      -0.0007      0.00000
     10      -0.0010      0.00000
     11       0.0017      0.00000
     12       0.0036      0.00000
     13       0.0023      0.00000
     14      -0.0009      0.00000
     15       0.0014      0.00000
     16      -0.0045      0.00000
     17      -0.0024      0.00000
     18      -0.0061      0.00000
     19       0.0028      0.00000
     20       0.0057      0.00000
     21       0.0058      0.00000
     22       0.0060      0.00000
     23       0.0055      0.00000
     24       0.0063      0.00000

 k-point  36 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0041      0.00000
      6       0.0000      0.00000
      7       0.0019      0.00000
      8      -0.0011      0.00000
      9      -0.0013      0.00000
     10      -0.0007      0.00000
     11       0.0032      0.00000
     12       0.0028      0.00000
     13       0.0031      0.00000
     14      -0.0012      0.00000
     15       0.0012      0.00000
     16      -0.0032      0.00000
     17      -0.0048      0.00000
     18      -0.0063      0.00000
     19       0.0030      0.00000
     20       0.0057      0.00000
     21       0.0061      0.00000
     22       0.0061      0.00000
     23       0.0054      0.00000
     24       0.0061      0.00000

 k-point  37 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0087      0.00000
      3       0.0078      0.00000
      4      -0.0011      0.00000
      5      -0.0008      0.00000
      6      -0.0039      0.00000
      7       0.0027      0.00000
      8      -0.0005      0.00000
      9      -0.0016      0.00000
     10      -0.0011      0.00000
     11       0.0026      0.00000
     12      -0.0007      0.00000
     13      -0.0027      0.00000
     14      -0.0011      0.00000
     15       0.0018      0.00000
     16       0.0005      0.00000
     17       0.0009      0.00000
     18       0.0021      0.00000
     19      -0.0032      0.00000
     20       0.0045      0.00000
     21       0.0061      0.00000
     22       0.0059      0.00000
     23       0.0061      0.00000
     24       0.0049      0.00000

 k-point  38 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0068      0.00000
      6       0.0031      0.00000
      7       0.0014      0.00000
      8      -0.0014      0.00000
      9      -0.0012      0.00000
     10      -0.0004      0.00000
     11       0.0033      0.00000
     12       0.0039      0.00000
     13       0.0029      0.00000
     14       0.0003      0.00000
     15       0.0019      0.00000
     16      -0.0038      0.00000
     17      -0.0069      0.00000
     18      -0.0072      0.00000
     19       0.0031      0.00000
     20       0.0061      0.00000
     21       0.0061      0.00000
     22       0.0062      0.00000
     23       0.0050      0.00000
     24       0.0063      0.00000

 k-point  39 :       0.2857    0.4286    0.2857
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0082      0.00000
      3       0.0082      0.00000
      4      -0.0011      0.00000
      5      -0.0023      0.00000
      6      -0.0027      0.00000
      7       0.0029      0.00000
      8      -0.0008      0.00000
      9      -0.0014      0.00000
     10      -0.0009      0.00000
     11       0.0026      0.00000
     12       0.0006      0.00000
     13       0.0001      0.00000
     14       0.0009      0.00000
     15       0.0007      0.00000
     16      -0.0012      0.00000
     17      -0.0027      0.00000
     18      -0.0008      0.00000
     19      -0.0002      0.00000
     20       0.0051      0.00000
     21       0.0059      0.00000
     22       0.0060      0.00000
     23       0.0050      0.00000
     24       0.0053      0.00000

 k-point  40 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1       0.0078      0.00000
      2       0.0078      0.00000
      3       0.0087      0.00000
      4      -0.0011      0.00000
      5      -0.0055      0.00000
      6       0.0032      0.00000
      7       0.0002      0.00000
      8      -0.0009      0.00000
      9      -0.0014      0.00000
     10      -0.0006      0.00000
     11       0.0027      0.00000
     12       0.0039      0.00000
     13      -0.0032      0.00000
     14       0.0022      0.00000
     15       0.0001      0.00000
     16      -0.0000      0.00000
     17      -0.0044      0.00000
     18      -0.0048      0.00000
     19       0.0030      0.00000
     20       0.0056      0.00000
     21       0.0056      0.00000
     22       0.0063      0.00000
     23       0.0034      0.00000
     24       0.0057      0.00000


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0510: real time      0.0510
    STRESS:  cpu time      0.8131: real time      0.8131
    FORCOR:  cpu time      0.0232: real time      0.0232
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0510: real time      0.0510
    STRESS:  cpu time      0.8089: real time      0.8089
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0512: real time      0.0512
    STRESS:  cpu time      0.8099: real time      0.8100
    FORCOR:  cpu time      0.0210: real time      0.0210
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0511: real time      0.0511
    STRESS:  cpu time      0.8092: real time      0.8092
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.04276  0.00000 -0.00000
     0.00000  0.02916  0.00000
    -0.00000  0.00000  0.02916


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         3.326219      0.000000      0.000000
      2.01000      2.01000      2.01000         1.275698     -0.000000     -0.000000
      2.01000      2.01000      0.00000         0.588606      0.000000      0.000000
      2.01000      0.00000      2.01000         0.588606      0.000000      0.000000
      0.00000      2.01000      2.01000        -5.779128      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   7.528   0.000   0.000
                   rigid augmentation           :  -4.601   0.000   0.000
                   ionic contribution           :  10.000   0.000   0.000
                   Berry contribution           :   2.129   0.000   0.000


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


 Linear response progress:
  Degree of freedom:   3/  4
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.6345: real time      0.6345
    HAMIL1:  cpu time      0.1626: real time      0.1626
    LRDIAG:  cpu time      0.0454: real time      0.0454
    LRDIIS:  cpu time      0.6918: real time      0.6918
    LRDIAG:  cpu time      0.0455: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time      1.5804: real time      1.5808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11246410
  -V(xc)+E(xc)   XCENC  =         0.00076144
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.26280105
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37450372 eV

  energy without entropy =       -0.37450372


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


   POT+DIJ:  cpu time      0.6347: real time      0.6347
    HAMIL1:  cpu time      0.1620: real time      0.1620
    LRDIAG:  cpu time      0.0453: real time      0.0453
    LRDIIS:  cpu time      0.5473: real time      0.5474
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5330: real time      1.5332

 Broyden mixing:
  rms(total) = 0.53781E+00    rms(broyden)= 0.53634E+00
  rms(prec ) = 0.14615E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11246410
  -V(xc)+E(xc)   XCENC  =         0.00076144
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.25565501
  ---------------------------------------------------
  free energy    TOTEN  =        -0.36735768 eV

  energy without entropy =       -0.36735768


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


   POT+DIJ:  cpu time      0.6346: real time      0.6346
    HAMIL1:  cpu time      0.1621: real time      0.1621
    LRDIAG:  cpu time      0.0455: real time      0.0455
    LRDIIS:  cpu time      0.6076: real time      0.6077
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.5938

 Broyden mixing:
  rms(total) = 0.26931E+00    rms(broyden)= 0.26920E+00
  rms(prec ) = 0.76820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4750
  1.4750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12079612
  -V(xc)+E(xc)   XCENC  =         0.00081617
  PAW double counting   =         0.00003429       -0.00003472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24916062
  ---------------------------------------------------
  free energy    TOTEN  =        -0.36914100 eV

  energy without entropy =       -0.36914100


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


   POT+DIJ:  cpu time      0.6349: real time      0.6349
    HAMIL1:  cpu time      0.1621: real time      0.1621
    LRDIAG:  cpu time      0.0454: real time      0.0454
    LRDIIS:  cpu time      0.6137: real time      0.6137
    LRDIAG:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5999: real time      1.6001

 Broyden mixing:
  rms(total) = 0.92264E-01    rms(broyden)= 0.92257E-01
  rms(prec ) = 0.17764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7478
  1.4008  2.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12819160
  -V(xc)+E(xc)   XCENC  =         0.00086617
  PAW double counting   =         0.00008307       -0.00008342
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24338673
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37071251 eV

  energy without entropy =       -0.37071251


----------------------------------------- Iteration   10(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.6349: real time      0.6349
    HAMIL1:  cpu time      0.1614: real time      0.1614
    LRDIAG:  cpu time      0.0455: real time      0.0455
    LRDIIS:  cpu time      0.6976: real time      0.6976
    LRDIAG:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6829: real time      1.6831

 Broyden mixing:
  rms(total) = 0.44558E-01    rms(broyden)= 0.44556E-01
  rms(prec ) = 0.80745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8906
  0.9785  1.8772  2.8161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12870043
  -V(xc)+E(xc)   XCENC  =         0.00087058
  PAW double counting   =         0.00008420       -0.00008477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24307175
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37090217 eV

  energy without entropy =       -0.37090217


----------------------------------------- Iteration   10(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6346: real time      0.6346
    HAMIL1:  cpu time      0.1614: real time      0.1614
    LRDIAG:  cpu time      0.0454: real time      0.0454
    LRDIIS:  cpu time      0.6951: real time      0.6952
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6798: real time      1.6800

 Broyden mixing:
  rms(total) = 0.87953E-02    rms(broyden)= 0.87948E-02
  rms(prec ) = 0.15425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7355
  2.6480  2.0220  0.9703  1.3019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12878568
  -V(xc)+E(xc)   XCENC  =         0.00087182
  PAW double counting   =         0.00008721       -0.00008777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24304554
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37095996 eV

  energy without entropy =       -0.37095996


----------------------------------------- Iteration   10(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.6351: real time      0.6352
    HAMIL1:  cpu time      0.1620: real time      0.1620
    LRDIAG:  cpu time      0.0454: real time      0.0454
    LRDIIS:  cpu time      0.7603: real time      0.7603
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7467: real time      1.7468

 Broyden mixing:
  rms(total) = 0.53360E-02    rms(broyden)= 0.53359E-02
  rms(prec ) = 0.10910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6908
  2.8851  2.0682  1.7262  0.9821  0.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12870050
  -V(xc)+E(xc)   XCENC  =         0.00087117
  PAW double counting   =         0.00008782       -0.00008832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24311064
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37094046 eV

  energy without entropy =       -0.37094046


----------------------------------------- Iteration   10(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.6347: real time      0.6348
    HAMIL1:  cpu time      0.1614: real time      0.1615
    LRDIAG:  cpu time      0.0455: real time      0.0455
    LRDIIS:  cpu time      0.7133: real time      0.7133
    LRDIAG:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6989: real time      1.6992

 Broyden mixing:
  rms(total) = 0.22690E-02    rms(broyden)= 0.22685E-02
  rms(prec ) = 0.41637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5984
  3.0607  2.1619  1.7973  0.9589  0.9589  0.6529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12872682
  -V(xc)+E(xc)   XCENC  =         0.00087136
  PAW double counting   =         0.00008887       -0.00008932
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24309165
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37094757 eV

  energy without entropy =       -0.37094757


----------------------------------------- Iteration   10(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.6345: real time      0.6345
    HAMIL1:  cpu time      0.1622: real time      0.1622
    LRDIAG:  cpu time      0.0455: real time      0.0455
    LRDIIS:  cpu time      0.7340: real time      0.7341
    LRDIAG:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7199: real time      1.7201

 Broyden mixing:
  rms(total) = 0.12792E-02    rms(broyden)= 0.12789E-02
  rms(prec ) = 0.21386E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6945
  3.1713  2.7431  1.8955  1.5866  0.9847  0.9700  0.5106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12873054
  -V(xc)+E(xc)   XCENC  =         0.00087138
  PAW double counting   =         0.00008944       -0.00008987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24308923
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37094882 eV

  energy without entropy =       -0.37094882


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


   POT+DIJ:  cpu time      0.6349: real time      0.6349
    HAMIL1:  cpu time      0.1620: real time      0.1620
    LRDIAG:  cpu time      0.0455: real time      0.0455
    LRDIIS:  cpu time      0.7410: real time      0.7411
    LRDIAG:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7273: real time      1.7276

 Broyden mixing:
  rms(total) = 0.55881E-03    rms(broyden)= 0.55841E-03
  rms(prec ) = 0.97142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5897
  3.2458  2.8331  1.8700  1.6336  1.0007  1.0007  0.6510  0.4825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12873101
  -V(xc)+E(xc)   XCENC  =         0.00087137
  PAW double counting   =         0.00008967       -0.00009008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24308824
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37094829 eV

  energy without entropy =       -0.37094829

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0002      0.00000
     12      -0.0002      0.00000
     13       0.0000      0.00000
     14      -0.0001      0.00000
     15       0.0000      0.00000
     16       0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19       0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6      -0.0003      0.00000
      7       0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0003      0.00000
     12      -0.0002      0.00000
     13      -0.0000      0.00000
     14       0.0003      0.00000
     15       0.0002      0.00000
     16      -0.0004      0.00000
     17      -0.0002      0.00000
     18      -0.0001      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7       0.0006      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0004      0.00000
     12      -0.0002      0.00000
     13      -0.0001      0.00000
     14       0.0004      0.00000
     15       0.0004      0.00000
     16      -0.0004      0.00000
     17      -0.0003      0.00000
     18      -0.0002      0.00000
     19      -0.0002      0.00000
     20      -0.0001      0.00000
     21       0.0000      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6      -0.0004      0.00000
      7       0.0007      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0004      0.00000
     12      -0.0002      0.00000
     13      -0.0002      0.00000
     14      -0.0004      0.00000
     15      -0.0004      0.00000
     16       0.0004      0.00000
     17       0.0006      0.00000
     18      -0.0003      0.00000
     19      -0.0002      0.00000
     20      -0.0001      0.00000
     21       0.0001      0.00000
     22       0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0000      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14      -0.0000      0.00000
     15       0.0001      0.00000
     16      -0.0001      0.00000
     17      -0.0001      0.00000
     18       0.0001      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6      -0.0003      0.00000
      7       0.0006      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0003      0.00000
     12      -0.0002      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15       0.0004      0.00000
     16      -0.0003      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21       0.0000      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6      -0.0004      0.00000
      7       0.0007      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0004      0.00000
     12      -0.0002      0.00000
     13      -0.0002      0.00000
     14      -0.0001      0.00000
     15       0.0005      0.00000
     16      -0.0003      0.00000
     17      -0.0001      0.00000
     18      -0.0002      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21       0.0001      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16      -0.0002      0.00000
     17       0.0000      0.00000
     18      -0.0002      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point   9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6      -0.0003      0.00000
      7       0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0003      0.00000
     12       0.0000      0.00000
     13      -0.0003      0.00000
     14      -0.0003      0.00000
     15       0.0005      0.00000
     16      -0.0001      0.00000
     17      -0.0003      0.00000
     18      -0.0001      0.00000
     19       0.0000      0.00000
     20      -0.0002      0.00000
     21       0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0001      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
     16       0.0000      0.00000
     17      -0.0002      0.00000
     18      -0.0002      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15       0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0001      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6      -0.0003      0.00000
      7       0.0006      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0002      0.00000
     12       0.0001      0.00000
     13      -0.0002      0.00000
     14       0.0001      0.00000
     15       0.0000      0.00000
     16      -0.0002      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6      -0.0004      0.00000
      7       0.0007      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0004      0.00000
     12       0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0002      0.00000
     15       0.0001      0.00000
     16      -0.0002      0.00000
     17       0.0000      0.00000
     18      -0.0002      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21       0.0000      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16      -0.0001      0.00000
     17      -0.0000      0.00000
     18      -0.0002      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6      -0.0003      0.00000
      7       0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0003      0.00000
     12       0.0000      0.00000
     13      -0.0002      0.00000
     14      -0.0002      0.00000
     15       0.0003      0.00000
     16      -0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0002      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21       0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0001      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0001      0.00000
     16      -0.0000      0.00000
     17      -0.0002      0.00000
     18      -0.0002      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7       0.0006      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0003      0.00000
     12      -0.0000      0.00000
     13      -0.0002      0.00000
     14       0.0001      0.00000
     15       0.0000      0.00000
     16      -0.0002      0.00000
     17      -0.0003      0.00000
     18      -0.0001      0.00000
     19       0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0002      0.00000
     24      -0.0001      0.00000

 k-point  19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0001      0.00000
      7       0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0002      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7      -0.0000      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000
     17       0.0000      0.00000
     18      -0.0001      0.00000
     19      -0.0000     -0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23       0.2226      0.00000
     24      -0.2196      0.00000

 k-point  21 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
      6       0.0003      0.00000
      7      -0.0004      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14      -0.0000      0.00000
     15      -0.0004      0.00000
     16       0.0003      0.00000
     17       0.0000      0.00000
     18       0.0002      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  22 :       0.0000    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0000      0.00000
      6       0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0002      0.00000
     13      -0.0002      0.00000
     14      -0.0004      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000
     17       0.0001      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  23 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7      -0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0004      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14      -0.0003      0.00000
     15      -0.0004      0.00000
     16       0.0002      0.00000
     17       0.0002      0.00000
     18       0.0003      0.00000
     19       0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  24 :       0.0000    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
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      9      -0.0002      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0004      0.00000
     15       0.0000      0.00000
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     17       0.0001      0.00000
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     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  25 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0004      0.00000
     12       0.0003      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
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     16      -0.0004      0.00000
     17      -0.0004      0.00000
     18       0.0004      0.00000
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     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  26 :       0.0000    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0001      0.00000
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     16      -0.0003      0.00000
     17      -0.0000      0.00000
     18       0.0001      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  27 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13       0.0001      0.00000
     14      -0.0000      0.00000
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     16       0.0002      0.00000
     17       0.0002      0.00000
     18       0.0000      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  28 :       0.1429    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
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     10      -0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13      -0.0002      0.00000
     14      -0.0000      0.00000
     15       0.0002      0.00000
     16      -0.0002      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  29 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6       0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12       0.0000      0.00000
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     14      -0.0001      0.00000
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     16       0.0004      0.00000
     17       0.0002      0.00000
     18       0.0001      0.00000
     19       0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  30 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
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      3      -0.0001      0.00000
      4      -0.0001      0.00000
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     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0002      0.00000
     13      -0.0000      0.00000
     14       0.0001      0.00000
     15       0.0001      0.00000
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     18      -0.0001      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  31 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0003      0.00000
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     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  32 :      -0.2857    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
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     11       0.0003      0.00000
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     21       0.0000      0.00000
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     23      -0.0001      0.00000
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 k-point  33 :      -0.0000    0.1429    0.2857
  band No.  band energies     occupation 
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     11       0.0000      0.00000
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     22      -0.0001      0.00000
     23      -0.0001      0.00000
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 k-point  34 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
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     11      -0.0004      0.00000
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     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  35 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
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     11       0.0000      0.00000
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     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  36 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
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     23      -0.0001      0.00000
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 k-point  37 :      -0.4286    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0002      0.00000
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     10      -0.0001      0.00000
     11       0.0004      0.00000
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     22       0.0000      0.00000
     23      -0.0001      0.00000
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 k-point  38 :      -0.0000    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
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     10      -0.0001      0.00000
     11       0.0000      0.00000
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     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  39 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
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      5       0.0003      0.00000
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     10      -0.0001      0.00000
     11      -0.0001      0.00000
     12      -0.0002      0.00000
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     18       0.0005      0.00000
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     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  40 :       0.2857    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
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     10      -0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14      -0.0001      0.00000
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     16      -0.0004      0.00000
     17      -0.0002      0.00000
     18      -0.0004      0.00000
     19       0.0001      0.00000
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     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  41 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0004      0.00000
      6       0.0000      0.00000
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     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12      -0.0002      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
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     18       0.0006      0.00000
     19      -0.0003      0.00000
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     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  42 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6       0.0003      0.00000
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      8      -0.0001      0.00000
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     10      -0.0002      0.00000
     11       0.0000      0.00000
     12       0.0001      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15      -0.0000      0.00000
     16      -0.0003      0.00000
     17      -0.0004      0.00000
     18      -0.0004      0.00000
     19       0.0002      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0000      0.00000

 k-point  43 :      -0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
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     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12       0.0000      0.00000
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     14       0.0004      0.00000
     15      -0.0003      0.00000
     16       0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0003      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  44 :      -0.4286    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0004      0.00000
      6      -0.0002      0.00000
      7       0.0005      0.00000
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     10      -0.0002      0.00000
     11       0.0004      0.00000
     12       0.0001      0.00000
     13       0.0000      0.00000
     14      -0.0001      0.00000
     15       0.0004      0.00000
     16      -0.0004      0.00000
     17      -0.0004      0.00000
     18      -0.0005      0.00000
     19       0.0002      0.00000
     20      -0.0001      0.00000
     21       0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  45 :      -0.0000    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0003      0.00000
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      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0002      0.00000
     13      -0.0003      0.00000
     14      -0.0001      0.00000
     15      -0.0003      0.00000
     16       0.0003      0.00000
     17       0.0006      0.00000
     18       0.0005      0.00000
     19      -0.0003      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  46 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0006      0.00000
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     10      -0.0001      0.00000
     11      -0.0002      0.00000
     12      -0.0002      0.00000
     13      -0.0002      0.00000
     14      -0.0003      0.00000
     15      -0.0003      0.00000
     16       0.0005      0.00000
     17       0.0006      0.00000
     18       0.0006      0.00000
     19      -0.0003      0.00000
     20      -0.0002      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  47 :       0.4286    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0004      0.00000
      6       0.0003      0.00000
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      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0002      0.00000
     11       0.0002      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0001      0.00000
     15       0.0002      0.00000
     16      -0.0004      0.00000
     17      -0.0005      0.00000
     18      -0.0005      0.00000
     19       0.0002      0.00000
     20      -0.0000      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0000      0.00000

 k-point  48 :       0.1429    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7      -0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0002      0.00000
     12      -0.0001      0.00000
     13       0.0002      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16       0.0002      0.00000
     17       0.0000      0.00000
     18       0.0000      0.00000
     19       0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  49 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0000      0.00000
      6       0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  50 :       0.1429    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7      -0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0004      0.00000
     12      -0.0001      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15      -0.0001      0.00000
     16       0.0002      0.00000
     17      -0.0001      0.00000
     18       0.0002      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  51 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0002      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  52 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6      -0.0003      0.00000
      7       0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0001      0.00000
     12      -0.0002      0.00000
     13      -0.0002      0.00000
     14       0.0001      0.00000
     15      -0.0002      0.00000
     16       0.0004      0.00000
     17       0.0001      0.00000
     18       0.0004      0.00000
     19      -0.0003      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  53 :       0.2857    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0002      0.00000
      6       0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14      -0.0001      0.00000
     15       0.0001      0.00000
     16      -0.0003      0.00000
     17      -0.0001      0.00000
     18      -0.0003      0.00000
     19       0.0002      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  54 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0004      0.00000
      6       0.0000      0.00000
      7      -0.0004      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12      -0.0002      0.00000
     13      -0.0001      0.00000
     14       0.0001      0.00000
     15      -0.0002      0.00000
     16       0.0003      0.00000
     17       0.0003      0.00000
     18       0.0004      0.00000
     19      -0.0003      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0002      0.00000

 k-point  55 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0001      0.00000
      6       0.0003      0.00000
      7      -0.0002      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12       0.0001      0.00000
     13       0.0003      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0002      0.00000
     17      -0.0002      0.00000
     18      -0.0004      0.00000
     19       0.0002      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0002      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  56 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
      6       0.0003      0.00000
      7      -0.0004      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12       0.0000      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15      -0.0002      0.00000
     16       0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0002      0.00000
     19       0.0001      0.00000
     20      -0.0000      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  57 :      -0.4286    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0004      0.00000
      6      -0.0002      0.00000
      7       0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0004      0.00000
     12       0.0001      0.00000
     13       0.0000      0.00000
     14      -0.0002      0.00000
     15       0.0002      0.00000
     16      -0.0003      0.00000
     17      -0.0003      0.00000
     18      -0.0003      0.00000
     19       0.0002      0.00000
     20      -0.0001      0.00000
     21       0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0001      0.00000
     24      -0.0000      0.00000

 k-point  58 :      -0.1429    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6      -0.0002      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0002      0.00000
     13      -0.0003      0.00000
     14       0.0001      0.00000
     15      -0.0002      0.00000
     16       0.0002      0.00000
     17       0.0003      0.00000
     18       0.0005      0.00000
     19      -0.0003      0.00000
     20      -0.0001      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0000      0.00000
     24      -0.0002      0.00000

 k-point  59 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0005      0.00000
      6      -0.0003      0.00000
      7      -0.0002      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0002      0.00000
     12      -0.0002      0.00000
     13      -0.0002      0.00000
     14      -0.0001      0.00000
     15      -0.0003      0.00000
     16       0.0003      0.00000
     17       0.0005      0.00000
     18       0.0005      0.00000
     19      -0.0003      0.00000
     20      -0.0002      0.00000
     21      -0.0002      0.00000
     22      -0.0001      0.00000
     23      -0.0000      0.00000
     24      -0.0004      0.00000

 k-point  60 :       0.4286    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0004      0.00000
      6       0.0003      0.00000
      7       0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14      -0.0000      0.00000
     15       0.0001      0.00000
     16      -0.0003      0.00000
     17      -0.0004      0.00000
     18      -0.0004      0.00000
     19       0.0002      0.00000
     20      -0.0000      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24       0.0001      0.00000

 k-point  61 :       0.2857    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0002      0.00000
      4      -0.0001      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7      -0.0005      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0003      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16       0.0001      0.00000
     17       0.0002      0.00000
     18      -0.0000      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  62 :       0.2857    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0001      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0001      0.00000

 k-point  63 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0001      0.00000
      3      -0.0002      0.00000
      4      -0.0002      0.00000
      5       0.0004      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0002      0.00000
     12      -0.0002      0.00000
     13       0.0004      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000
     17       0.0003      0.00000
     18       0.0003      0.00000
     19      -0.0003      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23       0.0000      0.00000
     24      -0.0006      0.00000

 k-point  64 :       0.4286    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0002      0.00000
      2      -0.0002      0.00000
      3      -0.0001      0.00000
      4      -0.0001      0.00000
      5      -0.0003      0.00000
      6       0.0003      0.00000
      7       0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13      -0.0004      0.00000
     14       0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0002      0.00000
     18      -0.0003      0.00000
     19       0.0002      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0002      0.00000
     24       0.0000      0.00000


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


    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0775: real time      0.0775
    STRESS:  cpu time      1.2805: real time      1.2807
    FORCOR:  cpu time      0.0210: real time      0.0210
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0769: real time      0.0769
    STRESS:  cpu time      1.2795: real time      1.2796
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0026: real time      0.0026
    FORNL :  cpu time      0.0766: real time      0.0766
    STRESS:  cpu time      1.2801: real time      1.2801
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0767: real time      0.0767
    STRESS:  cpu time      1.2795: real time      1.2796
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    3  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.03130  0.00000  0.00000
     0.00000  0.00058  0.00000
     0.00000  0.00000 -0.00827


 POSITION                   FORCE-CONSTANT FOR ION    3 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.853502      0.000000     -0.000000
      2.01000      2.01000      2.01000         0.621451     -0.000000     -0.000000
      2.01000      2.01000      0.00000        -5.446547     -0.000000      0.000000
      2.01000      0.00000      2.01000        -0.586016      0.000000     -0.000000
      0.00000      2.01000      2.01000         4.557610      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


 BORN EFFECTIVE CHARGE FOR ION    3 DIRECTION 1 :  -2.137   0.000   0.000
                   rigid augmentation           :  -0.630   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -7.507   0.000   0.000


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


 Linear response progress:
  Degree of freedom:   4/  4
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.6362: real time      0.6363
    HAMIL1:  cpu time      0.0985: real time      0.0985
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4379: real time      0.4379
    LRDIAG:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      1.2304: real time      1.2307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11225637
  -V(xc)+E(xc)   XCENC  =         0.00073164
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.26036574
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37189047 eV

  energy without entropy =       -0.37189047


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


   POT+DIJ:  cpu time      0.6359: real time      0.6359
    HAMIL1:  cpu time      0.0984: real time      0.0984
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3037: real time      0.3037
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1662: real time      1.1664

 Broyden mixing:
  rms(total) = 0.85136E+00    rms(broyden)= 0.85026E+00
  rms(prec ) = 0.21894E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.11225637
  -V(xc)+E(xc)   XCENC  =         0.00073164
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.26047647
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37200119 eV

  energy without entropy =       -0.37200119


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


   POT+DIJ:  cpu time      0.6435: real time      0.6435
    HAMIL1:  cpu time      0.1118: real time      0.1118
    LRDIAG:  cpu time      0.0308: real time      0.0308
    LRDIIS:  cpu time      0.3272: real time      0.3272
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2134: real time      1.2135

 Broyden mixing:
  rms(total) = 0.47014E+00    rms(broyden)= 0.47004E+00
  rms(prec ) = 0.11016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8585
  1.8585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.12379973
  -V(xc)+E(xc)   XCENC  =         0.00080207
  PAW double counting   =        -0.00006295        0.00005285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.25067773
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37368549 eV

  energy without entropy =       -0.37368549


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


   POT+DIJ:  cpu time      0.6366: real time      0.6366
    HAMIL1:  cpu time      0.0986: real time      0.0986
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3475: real time      0.3475
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2113

 Broyden mixing:
  rms(total) = 0.14831E+00    rms(broyden)= 0.14827E+00
  rms(prec ) = 0.24628E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9092
  1.5902  2.2283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13402501
  -V(xc)+E(xc)   XCENC  =         0.00086946
  PAW double counting   =         0.00084943       -0.00084914
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24258600
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37574126 eV

  energy without entropy =       -0.37574126


----------------------------------------- Iteration   12(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.6365: real time      0.6366
    HAMIL1:  cpu time      0.0987: real time      0.0987
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.3875: real time      0.3875
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2511: real time      1.2513

 Broyden mixing:
  rms(total) = 0.52087E-01    rms(broyden)= 0.52068E-01
  rms(prec ) = 0.89389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  2.3505  1.7860  0.7782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13411322
  -V(xc)+E(xc)   XCENC  =         0.00087336
  PAW double counting   =         0.00105661       -0.00105000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24268162
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37591487 eV

  energy without entropy =       -0.37591487


----------------------------------------- Iteration   12(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.6362: real time      0.6362
    HAMIL1:  cpu time      0.0986: real time      0.0986
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4042: real time      0.4042
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2674: real time      1.2676

 Broyden mixing:
  rms(total) = 0.26496E-01    rms(broyden)= 0.26492E-01
  rms(prec ) = 0.45633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  2.6004  1.9884  1.1254  0.6228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13404745
  -V(xc)+E(xc)   XCENC  =         0.00087371
  PAW double counting   =         0.00109647       -0.00108755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.24277412
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37593894 eV

  energy without entropy =       -0.37593894


----------------------------------------- Iteration   12(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.6366: real time      0.6366
    HAMIL1:  cpu time      0.0984: real time      0.0984
    LRDIAG:  cpu time      0.0286: real time      0.0286
    LRDIIS:  cpu time      0.4093: real time      0.4093
    LRDIAG:  cpu time      0.0286: real time      0.0286
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2723: real time      1.2724

 Broyden mixing:
  rms(total) = 0.93769E-02    rms(broyden)= 0.93746E-02
  rms(prec ) = 0.16468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5364
  2.6299  1.8687  1.6066  1.0513  0.5254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13396842
  -V(xc)+E(xc)   XCENC  =         0.00087358
  PAW double counting   =         0.00111274       -0.00110247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24285603
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37594060 eV

  energy without entropy =       -0.37594060


----------------------------------------- Iteration   12(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.6360: real time      0.6360
    HAMIL1:  cpu time      0.0982: real time      0.0982
    LRDIAG:  cpu time      0.0288: real time      0.0288
    LRDIIS:  cpu time      0.4192: real time      0.4192
    LRDIAG:  cpu time      0.0287: real time      0.0287
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2818: real time      1.2819

 Broyden mixing:
  rms(total) = 0.31311E-02    rms(broyden)= 0.31302E-02
  rms(prec ) = 0.56492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5201
  2.7442  1.9531  1.6386  1.3548  0.9127  0.5172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13395715
  -V(xc)+E(xc)   XCENC  =         0.00087345
  PAW double counting   =         0.00110284       -0.00109250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24286320
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37593655 eV

  energy without entropy =       -0.37593655


----------------------------------------- Iteration   12(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.6364: real time      0.6364
    HAMIL1:  cpu time      0.0986: real time      0.0986
    LRDIAG:  cpu time      0.0285: real time      0.0285
    LRDIIS:  cpu time      0.4205: real time      0.4205
    LRDIAG:  cpu time      0.0285: real time      0.0285
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2839: real time      1.2841

 Broyden mixing:
  rms(total) = 0.11460E-02    rms(broyden)= 0.11454E-02
  rms(prec ) = 0.20742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4936
  2.8079  1.9292  1.9292  1.5336  0.9335  0.8075  0.5145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.13394030
  -V(xc)+E(xc)   XCENC  =         0.00087342
  PAW double counting   =         0.00110062       -0.00109005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.24287988
  ---------------------------------------------------
  free energy    TOTEN  =        -0.37593619 eV

  energy without entropy =       -0.37593619

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0093      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5       0.0015      0.00000
      6       0.0068      0.00000
      7      -0.0037      0.00000
      8       0.0017      0.00000
      9       0.0017      0.00000
     10       0.0003      0.00000
     11      -0.0012      0.00000
     12      -0.0012      0.00000
     13       0.0048      0.00000
     14       0.0020      0.00000
     15      -0.0004      0.00000
     16       0.0039      0.00000
     17       0.0013      0.00000
     18       0.0013      0.00000
     19       0.0025      0.00000
     20      -0.0064      0.00000
     21      -0.0064      0.00000
     22      -0.0067      0.00000
     23      -0.0080      0.00000
     24      -0.0074      0.00000

 k-point   2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0023      0.00000
      6       0.0042      0.00000
      7      -0.0020      0.00000
      8       0.0016      0.00000
      9       0.0003      0.00000
     10       0.0017      0.00000
     11      -0.0021      0.00000
     12      -0.0004      0.00000
     13       0.0045      0.00000
     14       0.0021      0.00000
     15      -0.0032      0.00000
     16       0.0041      0.00000
     17       0.0018      0.00000
     18       0.0023      0.00000
     19       0.0026      0.00000
     20      -0.0064      0.00000
     21      -0.0062      0.00000
     22      -0.0066      0.00000
     23      -0.0075      0.00000
     24      -0.0074      0.00000

 k-point   3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0035      0.00000
      6       0.0042      0.00000
      7      -0.0033      0.00000
      8       0.0016      0.00000
      9       0.0003      0.00000
     10       0.0018      0.00000
     11      -0.0037      0.00000
     12       0.0019      0.00000
     13       0.0036      0.00000
     14      -0.0016      0.00000
     15      -0.0033      0.00000
     16       0.0038      0.00000
     17       0.0029      0.00000
     18       0.0032      0.00000
     19       0.0035      0.00000
     20      -0.0066      0.00000
     21      -0.0065      0.00000
     22      -0.0067      0.00000
     23      -0.0075      0.00000
     24      -0.0069      0.00000

 k-point   4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0039      0.00000
      6       0.0042      0.00000
      7      -0.0037      0.00000
      8       0.0015      0.00000
      9       0.0003      0.00000
     10       0.0019      0.00000
     11      -0.0045      0.00000
     12       0.0034      0.00000
     13       0.0027      0.00000
     14       0.0035      0.00000
     15       0.0036      0.00000
     16      -0.0036      0.00000
     17      -0.0034      0.00000
     18       0.0034      0.00000
     19       0.0045      0.00000
     20      -0.0067      0.00000
     21      -0.0069      0.00000
     22      -0.0070      0.00000
     23      -0.0075      0.00000
     24      -0.0066      0.00000

 k-point   5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0032      0.00000
      6      -0.0037      0.00000
      7       0.0050      0.00000
      8       0.0017      0.00000
      9       0.0003      0.00000
     10       0.0017      0.00000
     11      -0.0009      0.00000
     12      -0.0025      0.00000
     13       0.0042      0.00000
     14       0.0001      0.00000
     15      -0.0032      0.00000
     16       0.0050      0.00000
     17       0.0042      0.00000
     18       0.0027      0.00000
     19       0.0013      0.00000
     20      -0.0061      0.00000
     21      -0.0064      0.00000
     22      -0.0066      0.00000
     23      -0.0070      0.00000
     24      -0.0075      0.00000

 k-point   6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0044      0.00000
      6       0.0017      0.00000
      7      -0.0016      0.00000
      8       0.0016      0.00000
      9       0.0003      0.00000
     10       0.0017      0.00000
     11      -0.0030      0.00000
     12      -0.0012      0.00000
     13       0.0031      0.00000
     14      -0.0025      0.00000
     15      -0.0032      0.00000
     16       0.0085      0.00000
     17       0.0031      0.00000
     18       0.0036      0.00000
     19       0.0014      0.00000
     20      -0.0064      0.00000
     21      -0.0065      0.00000
     22      -0.0067      0.00000
     23      -0.0069      0.00000
     24      -0.0071      0.00000

 k-point   7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0045      0.00000
      6       0.0035      0.00000
      7      -0.0036      0.00000
      8       0.0016      0.00000
      9       0.0003      0.00000
     10       0.0018      0.00000
     11      -0.0043      0.00000
     12      -0.0003      0.00000
     13       0.0021      0.00000
     14      -0.0025      0.00000
     15      -0.0033      0.00000
     16       0.0098      0.00000
     17       0.0017      0.00000
     18       0.0048      0.00000
     19       0.0014      0.00000
     20      -0.0065      0.00000
     21      -0.0069      0.00000
     22      -0.0070      0.00000
     23      -0.0070      0.00000
     24      -0.0068      0.00000

 k-point   8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0063      0.00000
      6      -0.0036      0.00000
      7       0.0020      0.00000
      8       0.0017      0.00000
      9       0.0003      0.00000
     10       0.0017      0.00000
     11      -0.0026      0.00000
     12      -0.0043      0.00000
     13      -0.0035      0.00000
     14       0.0019      0.00000
     15      -0.0032      0.00000
     16       0.0091      0.00000
     17       0.0048      0.00000
     18       0.0094      0.00000
     19      -0.0019      0.00000
     20      -0.0064      0.00000
     21      -0.0068      0.00000
     22      -0.0068      0.00000
     23      -0.0064      0.00000
     24      -0.0073      0.00000

 k-point   9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0067      0.00000
      6       0.0002      0.00000
      7      -0.0023      0.00000
      8       0.0016      0.00000
      9       0.0017      0.00000
     10       0.0004      0.00000
     11      -0.0040      0.00000
     12      -0.0035      0.00000
     13      -0.0038      0.00000
     14       0.0002      0.00000
     15      -0.0031      0.00000
     16       0.0065      0.00000
     17       0.0102      0.00000
     18       0.0102      0.00000
     19      -0.0030      0.00000
     20      -0.0067      0.00000
     21      -0.0070      0.00000
     22      -0.0070      0.00000
     23      -0.0063      0.00000
     24      -0.0071      0.00000

 k-point  10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0100      0.00000
      6      -0.0036      0.00000
      7      -0.0017      0.00000
      8       0.0017      0.00000
      9       0.0017      0.00000
     10       0.0004      0.00000
     11      -0.0041      0.00000
     12      -0.0035      0.00000
     13      -0.0048      0.00000
     14      -0.0021      0.00000
     15      -0.0031      0.00000
     16       0.0089      0.00000
     17       0.0111      0.00000
     18       0.0112      0.00000
     19      -0.0034      0.00000
     20      -0.0070      0.00000
     21      -0.0070      0.00000
     22      -0.0071      0.00000
     23      -0.0060      0.00000
     24      -0.0073      0.00000

 k-point  11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0090      0.00000
      2      -0.0090      0.00000
      3      -0.0089      0.00000
      4       0.0013      0.00000
      5       0.0014      0.00000
      6       0.0068      0.00000
      7      -0.0037      0.00000
      8       0.0007      0.00000
      9       0.0017      0.00000
     10       0.0012      0.00000
     11       0.0007      0.00000
     12      -0.0028      0.00000
     13       0.0032      0.00000
     14       0.0019      0.00000
     15       0.0000      0.00000
     16       0.0008      0.00000
     17       0.0018      0.00000
     18       0.0009      0.00000
     19       0.0017      0.00000
     20      -0.0062      0.00000
     21      -0.0056      0.00000
     22      -0.0061      0.00000
     23      -0.0075      0.00000
     24      -0.0059      0.00000

 k-point  12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0091      0.00000
      3      -0.0091      0.00000
      4       0.0013      0.00000
      5       0.0032      0.00000
      6       0.0042      0.00000
      7      -0.0029      0.00000
      8       0.0009      0.00000
      9       0.0015      0.00000
     10       0.0013      0.00000
     11      -0.0021      0.00000
     12      -0.0007      0.00000
     13       0.0022      0.00000
     14      -0.0001      0.00000
     15       0.0002      0.00000
     16       0.0028      0.00000
     17       0.0021      0.00000
     18       0.0019      0.00000
     19       0.0015      0.00000
     20      -0.0057      0.00000
     21      -0.0065      0.00000
     22      -0.0066      0.00000
     23      -0.0063      0.00000
     24      -0.0066      0.00000

 k-point  13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0091      0.00000
      3      -0.0091      0.00000
      4       0.0013      0.00000
      5       0.0039      0.00000
      6       0.0042      0.00000
      7      -0.0036      0.00000
      8       0.0009      0.00000
      9       0.0016      0.00000
     10       0.0013      0.00000
     11      -0.0041      0.00000
     12      -0.0002      0.00000
     13       0.0013      0.00000
     14       0.0024      0.00000
     15      -0.0003      0.00000
     16       0.0028      0.00000
     17       0.0009      0.00000
     18       0.0032      0.00000
     19       0.0014      0.00000
     20      -0.0058      0.00000
     21      -0.0068      0.00000
     22      -0.0069      0.00000
     23      -0.0063      0.00000
     24      -0.0063      0.00000

 k-point  14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0052      0.00000
      6      -0.0037      0.00000
      7       0.0030      0.00000
      8       0.0017      0.00000
      9       0.0008      0.00000
     10       0.0012      0.00000
     11      -0.0020      0.00000
     12      -0.0044      0.00000
     13      -0.0025      0.00000
     14       0.0021      0.00000
     15      -0.0013      0.00000
     16       0.0066      0.00000
     17       0.0039      0.00000
     18       0.0085      0.00000
     19      -0.0031      0.00000
     20      -0.0062      0.00000
     21      -0.0064      0.00000
     22      -0.0069      0.00000
     23      -0.0053      0.00000
     24      -0.0072      0.00000

 k-point  15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0061      0.00000
      6       0.0005      0.00000
      7      -0.0020      0.00000
      8       0.0013      0.00000
      9       0.0016      0.00000
     10       0.0009      0.00000
     11      -0.0039      0.00000
     12      -0.0032      0.00000
     13      -0.0037      0.00000
     14       0.0025      0.00000
     15      -0.0011      0.00000
     16       0.0052      0.00000
     17       0.0068      0.00000
     18       0.0087      0.00000
     19      -0.0034      0.00000
     20      -0.0063      0.00000
     21      -0.0068      0.00000
     22      -0.0071      0.00000
     23      -0.0052      0.00000
     24      -0.0070      0.00000

 k-point  16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0093      0.00000
      4       0.0013      0.00000
      5       0.0097      0.00000
      6      -0.0036      0.00000
      7      -0.0013      0.00000
      8       0.0017      0.00000
      9       0.0015      0.00000
     10       0.0005      0.00000
     11      -0.0040      0.00000
     12      -0.0049      0.00000
     13      -0.0034      0.00000
     14       0.0004      0.00000
     15      -0.0020      0.00000
     16       0.0064      0.00000
     17       0.0094      0.00000
     18       0.0099      0.00000
     19      -0.0035      0.00000
     20      -0.0067      0.00000
     21      -0.0067      0.00000
     22      -0.0072      0.00000
     23      -0.0048      0.00000
     24      -0.0072      0.00000

 k-point  17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0089      0.00000
      2      -0.0090      0.00000
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      6       0.0067      0.00000
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     10       0.0013      0.00000
     11       0.0004      0.00000
     12       0.0019      0.00000
     13      -0.0037      0.00000
     14       0.0004      0.00000
     15       0.0000      0.00000
     16       0.0009      0.00000
     17       0.0007      0.00000
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     21      -0.0055      0.00000
     22      -0.0063      0.00000
     23      -0.0072      0.00000
     24      -0.0044      0.00000

 k-point  18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0090      0.00000
      3      -0.0090      0.00000
      4       0.0013      0.00000
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      9       0.0017      0.00000
     10       0.0010      0.00000
     11      -0.0032      0.00000
     12      -0.0001      0.00000
     13       0.0009      0.00000
     14      -0.0006      0.00000
     15      -0.0005      0.00000
     16       0.0021      0.00000
     17       0.0041      0.00000
     18       0.0016      0.00000
     19       0.0009      0.00000
     20      -0.0054      0.00000
     21      -0.0066      0.00000
     22      -0.0067      0.00000
     23      -0.0050      0.00000
     24      -0.0058      0.00000

 k-point  19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0088      0.00000
      3      -0.0092      0.00000
      4       0.0013      0.00000
      5       0.0080      0.00000
      6      -0.0037      0.00000
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      9       0.0017      0.00000
     10       0.0007      0.00000
     11      -0.0034      0.00000
     12      -0.0049      0.00000
     13       0.0057      0.00000
     14      -0.0024      0.00000
     15       0.0003      0.00000
     16       0.0005      0.00000
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     18       0.0068      0.00000
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     21      -0.0061      0.00000
     22      -0.0072      0.00000
     23      -0.0029      0.00000
     24      -0.0066      0.00000

 k-point  20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0089      0.00000
      2      -0.0090      0.00000
      3      -0.0089      0.00000
      4       0.0013      0.00000
      5       0.0015      0.00000
      6      -0.0037      0.00000
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      9       0.0018      0.00000
     10       0.0012      0.00000
     11       0.0001      0.00000
     12       0.0020      0.00000
     13      -0.0048      0.00000
     14       0.0002      0.00000
     15      -0.0014      0.00000
     16       0.0018      0.00000
     17      -0.0005      0.00000
     18       0.0045      0.00000
     19       0.0020     -0.00000
     20      -0.0061      0.00000
     21      -0.0056      0.00000
     22      -0.0067      0.00000
     23       0.0007      0.00000
     24      -0.0031      0.00000

 k-point  21 :       0.0000    0.0000    0.1429
  band No.  band energies     occupation 
      1      -0.0093      0.00000
      2      -0.0088      0.00000
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      4       0.0013      0.00000
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      8       0.0017      0.00000
      9       0.0017      0.00000
     10       0.0002      0.00000
     11       0.0054      0.00000
     12      -0.0017      0.00000
     13      -0.0017      0.00000
     14       0.0052      0.00000
     15       0.0052      0.00000
     16      -0.0029      0.00000
     17       0.0006      0.00000
     18      -0.0005      0.00000
     19      -0.0005      0.00000
     20      -0.0068      0.00000
     21      -0.0050      0.00000
     22      -0.0050      0.00000
     23      -0.0080      0.00000
     24      -0.0063      0.00000

 k-point  22 :       0.0000    0.0000    0.2857
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
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      4       0.0013      0.00000
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      9       0.0018      0.00000
     10       0.0001      0.00000
     11       0.0062      0.00000
     12      -0.0029      0.00000
     13      -0.0029      0.00000
     14       0.0069      0.00000
     15       0.0069      0.00000
     16      -0.0026      0.00000
     17      -0.0016      0.00000
     18      -0.0025      0.00000
     19      -0.0025      0.00000
     20      -0.0070      0.00000
     21      -0.0038      0.00000
     22      -0.0038      0.00000
     23      -0.0080      0.00000
     24      -0.0055      0.00000

 k-point  23 :       0.0000    0.0000    0.4286
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
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      4       0.0014      0.00000
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      9       0.0018      0.00000
     10       0.0001      0.00000
     11       0.0064      0.00000
     12      -0.0034      0.00000
     13      -0.0034      0.00000
     14      -0.0023      0.00000
     15      -0.0023      0.00000
     16       0.0079      0.00000
     17       0.0079      0.00000
     18      -0.0036      0.00000
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     20      -0.0071      0.00000
     21      -0.0034      0.00000
     22      -0.0034      0.00000
     23      -0.0080      0.00000
     24      -0.0053      0.00000

 k-point  24 :       0.0000    0.1429    0.1429
  band No.  band energies     occupation 
      1      -0.0091      0.00000
      2      -0.0091      0.00000
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      4       0.0013      0.00000
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     11       0.0013      0.00000
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     22      -0.0056      0.00000
     23      -0.0075      0.00000
     24      -0.0063      0.00000

 k-point  25 :       0.0000    0.2857    0.1429
  band No.  band energies     occupation 
      1      -0.0088      0.00000
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     10       0.0014      0.00000
     11      -0.0030      0.00000
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     15      -0.0008      0.00000
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     22      -0.0063      0.00000
     23      -0.0071      0.00000
     24      -0.0062      0.00000

 k-point  26 :       0.1429    0.0000    0.2857
  band No.  band energies     occupation 
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     12      -0.0017      0.00000
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     21      -0.0039      0.00000
     22      -0.0045      0.00000
     23      -0.0077      0.00000
     24      -0.0053      0.00000

 k-point  27 :       0.0000    0.4286    0.1429
  band No.  band energies     occupation 
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      4       0.0013      0.00000
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     11      -0.0043      0.00000
     12       0.0037      0.00000
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     22      -0.0068      0.00000
     23      -0.0070      0.00000
     24      -0.0059      0.00000

 k-point  28 :       0.1429    0.0000    0.4286
  band No.  band energies     occupation 
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      4       0.0013      0.00000
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     10       0.0002      0.00000
     11       0.0062      0.00000
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     14       0.0011      0.00000
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     21      -0.0035      0.00000
     22      -0.0040      0.00000
     23      -0.0078      0.00000
     24      -0.0052      0.00000

 k-point  29 :       0.0000    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0090      0.00000
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     11       0.0014      0.00000
     12       0.0008      0.00000
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     23      -0.0073      0.00000
     24      -0.0051      0.00000

 k-point  30 :       0.0000    0.4286    0.2857
  band No.  band energies     occupation 
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     11      -0.0031      0.00000
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     21      -0.0071      0.00000
     22      -0.0065      0.00000
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     24      -0.0048      0.00000

 k-point  31 :       0.2857    0.0000    0.4286
  band No.  band energies     occupation 
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     11       0.0055      0.00000
     12       0.0023      0.00000
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     20      -0.0070      0.00000
     21      -0.0037      0.00000
     22      -0.0053      0.00000
     23      -0.0074      0.00000
     24      -0.0050      0.00000

 k-point  32 :       0.0000    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0090      0.00000
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     10       0.0017      0.00000
     11       0.0015      0.00000
     12       0.0023      0.00000
     13       0.0004      0.00000
     14       0.0017      0.00000
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     20      -0.0055      0.00000
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     22      -0.0061      0.00000
     23      -0.0073      0.00000
     24      -0.0046      0.00000

 k-point  33 :       0.1429    0.1429    0.2857
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
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      4       0.0013      0.00000
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     10       0.0012      0.00000
     11       0.0043      0.00000
     12       0.0014      0.00000
     13      -0.0036      0.00000
     14       0.0020      0.00000
     15       0.0019      0.00000
     16      -0.0028      0.00000
     17       0.0010      0.00000
     18      -0.0004      0.00000
     19       0.0010      0.00000
     20      -0.0069      0.00000
     21      -0.0044      0.00000
     22      -0.0047      0.00000
     23      -0.0076      0.00000
     24      -0.0051      0.00000

 k-point  34 :       0.1429    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5      -0.0034      0.00000
      6      -0.0038      0.00000
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      8       0.0018      0.00000
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     10       0.0013      0.00000
     11       0.0061      0.00000
     12       0.0015      0.00000
     13      -0.0011      0.00000
     14      -0.0038      0.00000
     15       0.0024      0.00000
     16      -0.0034      0.00000
     17       0.0027      0.00000
     18      -0.0029      0.00000
     19       0.0016      0.00000
     20      -0.0070      0.00000
     21      -0.0038      0.00000
     22      -0.0042      0.00000
     23      -0.0076      0.00000
     24      -0.0050      0.00000

 k-point  35 :       0.1429    0.2857    0.2857
  band No.  band energies     occupation 
      1      -0.0090      0.00000
      2      -0.0090      0.00000
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      4       0.0013      0.00000
      5      -0.0005      0.00000
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     10       0.0013      0.00000
     11       0.0013      0.00000
     12       0.0008      0.00000
     13       0.0015      0.00000
     14      -0.0005      0.00000
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     16      -0.0023      0.00000
     17      -0.0001      0.00000
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     19       0.0042      0.00000
     20      -0.0059      0.00000
     21      -0.0056      0.00000
     22      -0.0057      0.00000
     23      -0.0070      0.00000
     24      -0.0051      0.00000

 k-point  36 :       0.1429    0.4286    0.2857
  band No.  band energies     occupation 
      1      -0.0088      0.00000
      2      -0.0092      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5       0.0015      0.00000
      6       0.0058      0.00000
      7      -0.0030      0.00000
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     10       0.0013      0.00000
     11      -0.0031      0.00000
     12       0.0015      0.00000
     13       0.0048      0.00000
     14       0.0017      0.00000
     15      -0.0020      0.00000
     16      -0.0002      0.00000
     17      -0.0007      0.00000
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     19       0.0047      0.00000
     20      -0.0047      0.00000
     21      -0.0070      0.00000
     22      -0.0064      0.00000
     23      -0.0067      0.00000
     24      -0.0049      0.00000

 k-point  37 :       0.2857    0.1429    0.4286
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5      -0.0033      0.00000
      6      -0.0019      0.00000
      7       0.0095      0.00000
      8       0.0019      0.00000
      9       0.0002      0.00000
     10       0.0017      0.00000
     11       0.0055      0.00000
     12       0.0016      0.00000
     13      -0.0022      0.00000
     14      -0.0034      0.00000
     15       0.0043      0.00000
     16      -0.0037      0.00000
     17      -0.0017      0.00000
     18      -0.0014      0.00000
     19       0.0041      0.00000
     20      -0.0070      0.00000
     21      -0.0040      0.00000
     22      -0.0052      0.00000
     23      -0.0072      0.00000
     24      -0.0049      0.00000

 k-point  38 :       0.1429    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0090      0.00000
      2      -0.0090      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5      -0.0026      0.00000
      6       0.0040      0.00000
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     10       0.0016      0.00000
     11       0.0015      0.00000
     12       0.0004      0.00000
     13       0.0022      0.00000
     14       0.0002      0.00000
     15       0.0015      0.00000
     16      -0.0030      0.00000
     17      -0.0021      0.00000
     18      -0.0023      0.00000
     19       0.0047      0.00000
     20      -0.0056      0.00000
     21      -0.0056      0.00000
     22      -0.0060      0.00000
     23      -0.0069      0.00000
     24      -0.0046      0.00000

 k-point  39 :       0.2857    0.2857    0.4286
  band No.  band energies     occupation 
      1      -0.0092      0.00000
      2      -0.0088      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5      -0.0030      0.00000
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     10       0.0017      0.00000
     11       0.0053      0.00000
     12      -0.0014      0.00000
     13      -0.0046      0.00000
     14       0.0019      0.00000
     15       0.0021      0.00000
     16      -0.0032      0.00000
     17      -0.0030      0.00000
     18       0.0023      0.00000
     19       0.0039      0.00000
     20      -0.0070      0.00000
     21      -0.0049      0.00000
     22      -0.0050      0.00000
     23      -0.0071      0.00000
     24      -0.0044      0.00000

 k-point  40 :       0.2857    0.4286    0.4286
  band No.  band energies     occupation 
      1      -0.0090      0.00000
      2      -0.0090      0.00000
      3      -0.0088      0.00000
      4       0.0013      0.00000
      5      -0.0018      0.00000
      6       0.0041      0.00000
      7       0.0021      0.00000
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      9       0.0009      0.00000
     10       0.0015      0.00000
     11       0.0015      0.00000
     12       0.0004      0.00000
     13      -0.0040      0.00000
     14       0.0016      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000
     17      -0.0004      0.00000
     18      -0.0006      0.00000
     19       0.0046      0.00000
     20      -0.0060      0.00000
     21      -0.0059      0.00000
     22      -0.0058      0.00000
     23      -0.0058      0.00000
     24      -0.0041      0.00000


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


    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0509: real time      0.0509
    STRESS:  cpu time      0.8098: real time      0.8098
    FORCOR:  cpu time      0.0211: real time      0.0211
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0511: real time      0.0511
    STRESS:  cpu time      0.8224: real time      0.8224
    FORCOR:  cpu time      0.0240: real time      0.0240
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0513: real time      0.0513
    STRESS:  cpu time      0.8096: real time      0.8096
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0510: real time      0.0510
    STRESS:  cpu time      0.8125: real time      0.8125
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0001: real time      0.0001

 INTERNAL STRAIN TENSOR  FOR ION    3  DIRECTION 3   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.03278  0.00000  0.00000
     0.00000 -0.03278 -0.00000
     0.00000 -0.00000  0.00902


 POSITION                   FORCE-CONSTANT FOR ION    3 DIRECTION 3 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      1.200415
      2.01000      2.01000      2.01000        -0.000000     -0.000000     -5.749474
      2.01000      2.01000      0.00000        -0.000000     -0.000000     -4.541608
      2.01000      0.00000      2.01000         0.000000      0.000000      4.545333
      0.00000      2.01000      2.01000         0.000000      0.000000      4.545333
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    3 DIRECTION 3 :   0.000   0.000  -5.986
                   rigid augmentation           :   0.000   0.000  -0.630
                   ionic contribution           :   0.000   0.000   6.000
                   Berry contribution           :   0.000   0.000 -11.356


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


  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0200000000
  
  Lattice vectors:
  
 A1 = (   4.0200000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0200000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0200000000)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           6.870370    -0.000000     0.000000
           0.000000     6.870370    -0.000000
           0.000000    -0.000000     6.870370
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1     2.73777     0.00000     0.00000
    2    -0.00000     2.73777     0.00000
    3     0.00000     0.00000     2.73777
 ion    2
    1     7.52747    -0.00000     0.00000
    2    -0.00000     7.52747    -0.00000
    3    -0.00000    -0.00000     7.52747
 ion    3
    1    -2.13925     0.00000    -0.00000
    2     0.00000    -2.13925    -0.00000
    3    -0.00000    -0.00000    -5.98674
 ion    4
    1    -2.13925     0.00000     0.00000
    2    -0.00000    -5.98674    -0.00000
    3     0.00000     0.00000    -2.13925
 ion    5
    1    -5.98674    -0.00000    -0.00000
    2     0.00000    -2.13925    -0.00000
    3    -0.00000     0.00000    -2.13925

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    5 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z 
  1X    -6.231223    0.000000   -0.000000    3.332164    0.000000   -0.000000    0.852436   -0.000000   -0.000000    0.852436   -0.000000   -0.000000    1.194186   -0.000000    0.000000
  1Y     0.000000   -6.231223   -0.000000    0.000000    3.332164   -0.000000   -0.000000    0.852436   -0.000000   -0.000000    1.194186    0.000000   -0.000000    0.852436   -0.000000
  1Z    -0.000000   -0.000000   -6.231223   -0.000000   -0.000000    3.332164    0.000000    0.000000    1.194186   -0.000000   -0.000000    0.852436   -0.000000   -0.000000    0.852436
  2X     3.326219   -0.000000   -0.000000    1.275698    0.000000   -0.000000    0.588606   -0.000000   -0.000000    0.588606   -0.000000    0.000000   -5.779128   -0.000000    0.000000
  2Y    -0.000000    3.326219   -0.000000    0.000000    1.275698   -0.000000   -0.000000    0.588606   -0.000000   -0.000000   -5.779128    0.000000    0.000000    0.588606    0.000000
  2Z    -0.000000    0.000000    3.326219    0.000000   -0.000000    1.275698    0.000000   -0.000000   -5.779128   -0.000000    0.000000    0.588606    0.000000    0.000000    0.588606
  3X     0.853502    0.000000    0.000000    0.621451    0.000000    0.000000   -5.446547    0.000000   -0.000000   -0.586016    0.000000    0.000000    4.557610    0.000000    0.000000
  3Y    -0.000000    0.853502    0.000000   -0.000000    0.621451   -0.000000   -0.000000   -5.446547    0.000000    0.000000    4.557610    0.000000    0.000000   -0.586016    0.000000
  3Z    -0.000000   -0.000000    1.200415    0.000000   -0.000000   -5.749474   -0.000000   -0.000000   -4.541608    0.000000   -0.000000    4.545333   -0.000000    0.000000    4.545333
  4X     0.853502    0.000000   -0.000000    0.621451   -0.000000   -0.000000   -0.586016    0.000000    0.000000   -5.446547    0.000000    0.000000    4.557610    0.000000    0.000000
  4Y    -0.000000    1.200415    0.000000   -0.000000   -5.749474    0.000000    0.000000    4.545333    0.000000   -0.000000   -4.541608    0.000000   -0.000000    4.545333   -0.000000
  4Z     0.000000    0.000000    0.853502   -0.000000    0.000000    0.621451   -0.000000    0.000000    4.557610    0.000000   -0.000000   -5.446547    0.000000    0.000000   -0.586016
  5X     1.200415   -0.000000    0.000000   -5.749474   -0.000000    0.000000    4.545333    0.000000    0.000000    4.545333   -0.000000   -0.000000   -4.541608   -0.000000    0.000000
  5Y    -0.000000    0.853502    0.000000    0.000000    0.621451    0.000000   -0.000000   -0.586016    0.000000   -0.000000    4.557610   -0.000000   -0.000000   -5.446547    0.000000
  5Z     0.000000    0.000000    0.853502   -0.000000   -0.000000    0.621451    0.000000   -0.000000    4.557610    0.000000    0.000000   -0.586016    0.000000    0.000000   -5.446547
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   13.711408 THz    86.151318 2PiTHz  457.363343 cm-1    56.705802 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.000000   -0.000000   -0.010269  
      2.010000  2.010000  2.010000     0.000000    0.000000    0.204793  
      2.010000  2.010000  0.000000    -0.000000   -0.000000    0.675464  
      2.010000  0.000000  2.010000    -0.000000    0.000000   -0.500851  
      0.000000  2.010000  2.010000     0.000000   -0.000000   -0.500851  
 
   2 f  =   13.711408 THz    86.151318 2PiTHz  457.363343 cm-1    56.705802 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.006766    0.007725   -0.000000  
      2.010000  2.010000  2.010000     0.134933   -0.154055   -0.000000  
      2.010000  2.010000  0.000000    -0.329999    0.376765    0.000000  
      2.010000  0.000000  2.010000    -0.329999   -0.508118   -0.000000  
      0.000000  2.010000  2.010000     0.445047    0.376765   -0.000000  
 
   3 f  =   13.711408 THz    86.151318 2PiTHz  457.363343 cm-1    56.705802 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.007725   -0.006766    0.000000  
      2.010000  2.010000  2.010000     0.154055    0.134933   -0.000000  
      2.010000  2.010000  0.000000    -0.376765   -0.329999   -0.000000  
      2.010000  0.000000  2.010000    -0.376765    0.445047    0.000000  
      0.000000  2.010000  2.010000     0.508118   -0.329999    0.000000  
 
   4 f  =    8.616534 THz    54.139278 2PiTHz  287.416626 cm-1    35.635104 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.000000   -0.000000    0.000000  
      2.010000  2.010000  2.010000    -0.000000    0.000000   -0.000000  
      2.010000  2.010000  0.000000    -0.028620   -0.705234   -0.000000  
      2.010000  0.000000  2.010000     0.028620    0.000000   -0.042733  
      0.000000  2.010000  2.010000     0.000000    0.705234    0.042733  
 
   5 f  =    8.616534 THz    54.139278 2PiTHz  287.416626 cm-1    35.635104 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.000000   -0.000000  
      2.010000  2.010000  2.010000    -0.000000    0.000000    0.000000  
      2.010000  2.010000  0.000000     0.706494   -0.028980   -0.000000  
      2.010000  0.000000  2.010000    -0.706494    0.000000    0.005085  
      0.000000  2.010000  2.010000     0.000000    0.028980   -0.005085  
 
   6 f  =    8.616534 THz    54.139278 2PiTHz  287.416626 cm-1    35.635104 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.000000   -0.000000  
      2.010000  2.010000  2.010000     0.000000    0.000000   -0.000000  
      2.010000  2.010000  0.000000    -0.006823   -0.042490   -0.000000  
      2.010000  0.000000  2.010000     0.006823   -0.000000    0.705796  
      0.000000  2.010000  2.010000     0.000000    0.042490   -0.705796  
 
   7 f  =    5.190920 THz    32.615514 2PiTHz  173.150463 cm-1    21.467912 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.031508   -0.011133   -0.640148  
      2.010000  2.010000  2.010000    -0.026757    0.009455    0.543637  
      2.010000  2.010000  0.000000    -0.015685    0.005542    0.298047  
      2.010000  0.000000  2.010000    -0.015685    0.005183    0.318685  
      0.000000  2.010000  2.010000    -0.014670    0.005542    0.318685  
 
   8 f  =    5.190920 THz    32.615514 2PiTHz  173.150463 cm-1    21.467912 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.310098    0.560994    0.005506  
      2.010000  2.010000  2.010000    -0.263347   -0.476418   -0.004676  
      2.010000  2.010000  0.000000    -0.154376   -0.279280   -0.002564  
      2.010000  0.000000  2.010000    -0.154376   -0.261194   -0.002741  
      0.000000  2.010000  2.010000    -0.144379   -0.279280   -0.002741  
 
   9 f  =    5.190920 THz    32.615514 2PiTHz  173.150463 cm-1    21.467912 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.560136   -0.309947    0.032960  
      2.010000  2.010000  2.010000    -0.475689    0.263218   -0.027991  
      2.010000  2.010000  0.000000    -0.278852    0.154301   -0.015346  
      2.010000  0.000000  2.010000    -0.278852    0.144309   -0.016408  
      0.000000  2.010000  2.010000    -0.260795    0.154301   -0.016408  
 
  10 f  =    0.019397 THz     0.121872 2PiTHz    0.647001 cm-1     0.080218 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.073807    0.088498   -0.758722  
      2.010000  2.010000  2.010000    -0.043390    0.052027   -0.446038  
      2.010000  2.010000  0.000000    -0.025242    0.030267   -0.261112  
      2.010000  0.000000  2.010000    -0.025242    0.030457   -0.259484  
      0.000000  2.010000  2.010000    -0.025401    0.030267   -0.259484  
 
  11 f  =    0.019397 THz     0.121872 2PiTHz    0.647001 cm-1     0.080218 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.685154    0.344677   -0.026447  
      2.010000  2.010000  2.010000     0.402789    0.202629   -0.015548  
      2.010000  2.010000  0.000000     0.234324    0.117880   -0.009102  
      2.010000  0.000000  2.010000     0.234324    0.118620   -0.009045  
      0.000000  2.010000  2.010000     0.235794    0.117880   -0.009045  
 
  12 f  =    0.019397 THz     0.121872 2PiTHz    0.647001 cm-1     0.080218 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.337719    0.679929    0.112161  
      2.010000  2.010000  2.010000    -0.198538    0.399717    0.065937  
      2.010000  2.010000  0.000000    -0.115500    0.232537    0.038600  
      2.010000  0.000000  2.010000    -0.115500    0.233996    0.038359  
      0.000000  2.010000  2.010000    -0.116225    0.232537    0.038359  
 
  13 f/i=    6.989294 THz    43.915029 2PiTHz  233.137749 cm-1    28.905384 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.001722    0.006931   -0.000011  
      2.010000  2.010000  2.010000     0.163221    0.656911   -0.001057  
      2.010000  2.010000  0.000000    -0.067529   -0.271783    0.000969  
      2.010000  0.000000  2.010000    -0.067529   -0.602113    0.000437  
      0.000000  2.010000  2.010000    -0.149605   -0.271783    0.000437  
 
  14 f/i=    6.989294 THz    43.915029 2PiTHz  233.137749 cm-1    28.905384 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.006926   -0.001720    0.000273  
      2.010000  2.010000  2.010000     0.656440   -0.163062    0.025895  
      2.010000  2.010000  0.000000    -0.271589    0.067464   -0.023735  
      2.010000  0.000000  2.010000    -0.271589    0.149460   -0.010713  
      0.000000  2.010000  2.010000    -0.601681    0.067464   -0.010713  
 
  15 f/i=    6.989294 THz    43.915029 2PiTHz  233.137749 cm-1    28.905384 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000262    0.000077    0.007137  
      2.010000  2.010000  2.010000    -0.024876    0.007269    0.676389  
      2.010000  2.010000  0.000000     0.010292   -0.003008   -0.619966  
      2.010000  0.000000  2.010000     0.010292   -0.006663   -0.279842  
      0.000000  2.010000  2.010000     0.022801   -0.003008   -0.279842  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           0.841316    -0.000000    -0.000000
          -0.000000     0.841316    -0.000000
          -0.000000    -0.000000     0.841316
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 YY           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 ZZ           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 XY           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 ZX           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  z     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000


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


     LOOP+:  cpu time    187.9978: real time    188.0796
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53621. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16881. kBytes
   fftplans                                :       1270. kBytes
   grid                                    :       3473. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :       1920. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      188.502
                            User time (sec):      188.005
                          System time (sec):        0.497
                         Elapsed time (sec):      188.988
  
                   Maximum memory used (kb):      280360.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       184536
                          Major page faults:           15
                 Voluntary context switches:         1643
