 vasp.6.4.2 20Jul23 (build Feb 12 2024 12:37:35) complex                        
  
 executed on             LinuxIFC date 2024.04.12  13:06:36
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   SYSTEM = Sb_111
   ICHARG = 1
   ISMEAR = 1
   SIGMA = 0.2
   ENMAX = 340
   IBRION = 2
   ISIF = 2
   NSW = 0
   EDIFF = 0.1E-05
   LREAL = Auto
   ISYM = 0
   LPLANE = .TRUE.
   NCORE = 8
   LSCALU = .FALSE.
   NSIM = 4
   LMAXMIX = 4
   PREC = Accurate
   LCORR = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LORBIT = 11
   LHFCALC = TRUE
   HFSCREEN = 0.2
   PRECFOCK = Fast
   ALGO = All
   TIME = 0.4

 POTCAR:   PAW_PBE Sb 06Sep2000                   
 POTCAR:   PAW_PBE Sb 06Sep2000                   
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.8037 eV,   11.0103 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.037; ENMIN  =  129.028 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    -.415                                                                                
   RMAX   =    3.515    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   QCUT   =   -3.556; QGAM   =    7.112    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     0   .000     23  2.300                                                                         
     0  1.000     23  2.300                                                                         
     1   .000     23  2.300                                                                         
     1   .000     23  2.300                                                                         
     2   .000     23  2.300                                                                         
     3  -.100     23  2.300                                                                         
  local pseudopotential read in
  partial core-charges 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'small supercell' and for smaller cells       |
|     it is recommended to use the reciprocal-space projection scheme!        |
|     The real-space optimization is not efficient for small cells and it     |
|     is also less accurate ...                                               |
|     Therefore, set LREAL=.FALSE. in the INCAR file.                         |
|                                                                             |
 -----------------------------------------------------------------------------

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [  9.43, 18.85] = [ 24.88, 99.52] Ry 
 Optimized for a Real-space Cutoff    1.45 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.426     8.128    0.17E-04    0.15E-05    0.50E-08
   0      8     9.426    11.832    0.15E-03    0.17E-03    0.70E-07
   1      8     9.426     6.307    0.26E-04    0.43E-04    0.22E-07
   1      8     9.426    94.176    0.19E-03    0.17E-03    0.82E-07
   2      7     9.426     6.955    0.12E-03    0.14E-03    0.43E-07
 PAW_PBE Sb 06Sep2000                   :
 energy of atom  1       EATOM= -149.8037
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: Sb_111
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.89   2 2.89   2 2.89
   2  0.667  0.667  0.082-   1 2.89   1 2.89   1 2.89
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     294.1103

  direct lattice vectors                    reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.666707954  0.666584092  0.082269502

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: 0.025  12  12   1   43  0.030   78    3 

Read explicit list of k-points.

 Found    121 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.006944
  0.083333  0.000000  0.000000      0.027778
  0.166667  0.000000  0.000000      0.027778
  0.250000  0.000000  0.000000      0.027778
  0.333333  0.000000  0.000000      0.027778
  0.416667  0.000000  0.000000      0.027778
  0.500000  0.000000  0.000000      0.013889
  0.000000  0.083333  0.000000      0.013889
  0.166667  0.083333  0.000000      0.013889
  0.250000  0.083333  0.000000      0.027778
  0.333333  0.083333  0.000000      0.027778
  0.416667  0.083333  0.000000      0.027778
  0.500000  0.083333  0.000000      0.027778
 -0.416667  0.083333  0.000000      0.027778
 -0.333333  0.083333  0.000000      0.027778
 -0.250000  0.083333  0.000000      0.027778
 -0.166667  0.083333  0.000000      0.027778
 -0.083333  0.083333  0.000000      0.027778
  0.000000  0.166667  0.000000      0.013889
  0.333333  0.166667  0.000000      0.013889
  0.416667  0.166667  0.000000      0.027778
  0.500000  0.166667  0.000000      0.027778
 -0.416667  0.166667  0.000000      0.027778
 -0.333333  0.166667  0.000000      0.027778
 -0.250000  0.166667  0.000000      0.027778
 -0.166667  0.166667  0.000000      0.027778
 -0.083333  0.166667  0.000000      0.027778
  0.000000  0.250000  0.000000      0.013889
  0.500000  0.250000  0.000000      0.013889
 -0.416667  0.250000  0.000000      0.027778
 -0.333333  0.250000  0.000000      0.027778
 -0.250000  0.250000  0.000000      0.027778
 -0.166667  0.250000  0.000000      0.027778
 -0.083333  0.250000  0.000000      0.027778
  0.000000  0.333333  0.000000      0.013889
 -0.333333  0.333333  0.000000      0.013889
 -0.250000  0.333333  0.000000      0.027778
 -0.166667  0.333333  0.000000      0.027778
 -0.083333  0.333333  0.000000      0.027778
  0.000000  0.416667  0.000000      0.013889
 -0.166667  0.416667  0.000000      0.013889
 -0.083333  0.416667  0.000000      0.027778
  0.000000  0.500000  0.000000      0.006944
  0.500000  0.500000  0.000000      0.000000
  0.482143  0.482143  0.000000      0.000000
  0.464286  0.464286  0.000000      0.000000
  0.446429  0.446429  0.000000      0.000000
  0.428571  0.428571  0.000000      0.000000
  0.410714  0.410714  0.000000      0.000000
  0.392857  0.392857  0.000000      0.000000
  0.375000  0.375000  0.000000      0.000000
  0.357143  0.357143  0.000000      0.000000
  0.339286  0.339286  0.000000      0.000000
  0.321429  0.321429  0.000000      0.000000
  0.303571  0.303571  0.000000      0.000000
  0.285714  0.285714  0.000000      0.000000
  0.267857  0.267857  0.000000      0.000000
  0.250000  0.250000  0.000000      0.000000
  0.232143  0.232143  0.000000      0.000000
  0.214286  0.214286  0.000000      0.000000
  0.196429  0.196429  0.000000      0.000000
  0.178571  0.178571  0.000000      0.000000
  0.160714  0.160714  0.000000      0.000000
  0.142857  0.142857  0.000000      0.000000
  0.125000  0.125000  0.000000      0.000000
  0.107143  0.107143  0.000000      0.000000
  0.089286  0.089286  0.000000      0.000000
  0.071429  0.071429  0.000000      0.000000
  0.053571  0.053571  0.000000      0.000000
  0.035714  0.035714  0.000000      0.000000
  0.017857  0.017857  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.020833  0.010417  0.000000      0.000000
  0.041667  0.020833  0.000000      0.000000
  0.062500  0.031250  0.000000      0.000000
  0.083333  0.041667  0.000000      0.000000
  0.104167  0.052083  0.000000      0.000000
  0.125000  0.062500  0.000000      0.000000
  0.145833  0.072917  0.000000      0.000000
  0.166667  0.083333  0.000000      0.000000
  0.187500  0.093750  0.000000      0.000000
  0.208333  0.104167  0.000000      0.000000
  0.229167  0.114583  0.000000      0.000000
  0.250000  0.125000  0.000000      0.000000
  0.270833  0.135417  0.000000      0.000000
  0.291667  0.145833  0.000000      0.000000
  0.312500  0.156250  0.000000      0.000000
  0.333333  0.166667  0.000000      0.000000
  0.354167  0.177083  0.000000      0.000000
  0.375000  0.187500  0.000000      0.000000
  0.395833  0.197917  0.000000      0.000000
  0.416667  0.208333  0.000000      0.000000
  0.437500  0.218750  0.000000      0.000000
  0.458333  0.229167  0.000000      0.000000
  0.479167  0.239583  0.000000      0.000000
  0.500000  0.250000  0.000000      0.000000
  0.520833  0.260417  0.000000      0.000000
  0.541667  0.270833  0.000000      0.000000
  0.562500  0.281250  0.000000      0.000000
  0.583333  0.291667  0.000000      0.000000
  0.604167  0.302083  0.000000      0.000000
  0.625000  0.312500  0.000000      0.000000
  0.645833  0.322917  0.000000      0.000000
  0.666667  0.333333  0.000000      0.000000
  0.666667  0.333333  0.000000      0.000000
  0.655555  0.344444  0.000000      0.000000
  0.644444  0.355556  0.000000      0.000000
  0.633333  0.366667  0.000000      0.000000
  0.622222  0.377778  0.000000      0.000000
  0.611111  0.388889  0.000000      0.000000
  0.600000  0.400000  0.000000      0.000000
  0.588889  0.411111  0.000000      0.000000
  0.577778  0.422222  0.000000      0.000000
  0.566667  0.433333  0.000000      0.000000
  0.555556  0.444444  0.000000      0.000000
  0.544444  0.455556  0.000000      0.000000
  0.533333  0.466667  0.000000      0.000000
  0.522222  0.477778  0.000000      0.000000
  0.511111  0.488889  0.000000      0.000000
  0.500000  0.500000  0.000000      0.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.006944
  0.020223 -0.011676  0.000000      0.027778
  0.040446 -0.023351  0.000000      0.027778
  0.060669 -0.035027  0.000000      0.027778
  0.080892 -0.046703  0.000000      0.027778
  0.101115 -0.058379  0.000000      0.027778
  0.121338 -0.070054  0.000000      0.013889
  0.000000  0.023351  0.000000      0.013889
  0.040446 -0.000000  0.000000      0.013889
  0.060669 -0.011676  0.000000      0.027778
  0.080892 -0.023351  0.000000      0.027778
  0.101115 -0.035027  0.000000      0.027778
  0.121338 -0.046703  0.000000      0.027778
 -0.101115  0.081730  0.000000      0.027778
 -0.080892  0.070054  0.000000      0.027778
 -0.060669  0.058379  0.000000      0.027778
 -0.040446  0.046703  0.000000      0.027778
 -0.020223  0.035027  0.000000      0.027778
  0.000000  0.046703  0.000000      0.013889
  0.080892  0.000000  0.000000      0.013889
  0.101115 -0.011676  0.000000      0.027778
  0.121338 -0.023351  0.000000      0.027778
 -0.101115  0.105081  0.000000      0.027778
 -0.080892  0.093406  0.000000      0.027778
 -0.060669  0.081730  0.000000      0.027778
 -0.040446  0.070054  0.000000      0.027778
 -0.020223  0.058379  0.000000      0.027778
  0.000000  0.070054  0.000000      0.013889
  0.121338  0.000000  0.000000      0.013889
 -0.101115  0.128433  0.000000      0.027778
 -0.080892  0.116757  0.000000      0.027778
 -0.060669  0.105081  0.000000      0.027778
 -0.040446  0.093406  0.000000      0.027778
 -0.020223  0.081730  0.000000      0.027778
  0.000000  0.093406  0.000000      0.013889
 -0.080892  0.140109  0.000000      0.013889
 -0.060669  0.128433  0.000000      0.027778
 -0.040446  0.116757  0.000000      0.027778
 -0.020223  0.105081  0.000000      0.027778
  0.000000  0.116757  0.000000      0.013889
 -0.040446  0.140109  0.000000      0.013889
 -0.020223  0.128433  0.000000      0.027778
  0.000000  0.140109  0.000000      0.006944
  0.121338  0.070054  0.000000      0.000000
  0.117004  0.067552  0.000000      0.000000
  0.112671  0.065050  0.000000      0.000000
  0.108337  0.062548  0.000000      0.000000
  0.104004  0.060047  0.000000      0.000000
  0.099670  0.057545  0.000000      0.000000
  0.095337  0.055043  0.000000      0.000000
  0.091003  0.052541  0.000000      0.000000
  0.086670  0.050039  0.000000      0.000000
  0.082336  0.047537  0.000000      0.000000
  0.078003  0.045035  0.000000      0.000000
  0.073669  0.042533  0.000000      0.000000
  0.069336  0.040031  0.000000      0.000000
  0.065002  0.037529  0.000000      0.000000
  0.060669  0.035027  0.000000      0.000000
  0.056335  0.032525  0.000000      0.000000
  0.052002  0.030023  0.000000      0.000000
  0.047668  0.027521  0.000000      0.000000
  0.043335  0.025019  0.000000      0.000000
  0.039001  0.022517  0.000000      0.000000
  0.034668  0.020016  0.000000      0.000000
  0.030334  0.017514  0.000000      0.000000
  0.026001  0.015012  0.000000      0.000000
  0.021667  0.012510  0.000000      0.000000
  0.017334  0.010008  0.000000      0.000000
  0.013000  0.007506  0.000000      0.000000
  0.008667  0.005004  0.000000      0.000000
  0.004333  0.002502  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.005056  0.000000  0.000000      0.000000
  0.010111  0.000000  0.000000      0.000000
  0.015167  0.000000  0.000000      0.000000
  0.020223  0.000000  0.000000      0.000000
  0.025279  0.000000  0.000000      0.000000
  0.030334  0.000000  0.000000      0.000000
  0.035390  0.000000  0.000000      0.000000
  0.040446  0.000000  0.000000      0.000000
  0.045502  0.000000  0.000000      0.000000
  0.050557  0.000000  0.000000      0.000000
  0.055613  0.000000  0.000000      0.000000
  0.060669  0.000000  0.000000      0.000000
  0.065724  0.000000  0.000000      0.000000
  0.070780  0.000000  0.000000      0.000000
  0.075836  0.000000  0.000000      0.000000
  0.080892  0.000000  0.000000      0.000000
  0.085947  0.000000  0.000000      0.000000
  0.091003  0.000000  0.000000      0.000000
  0.096059  0.000000  0.000000      0.000000
  0.101115  0.000000  0.000000      0.000000
  0.106170  0.000000  0.000000      0.000000
  0.111226  0.000000  0.000000      0.000000
  0.116282  0.000000  0.000000      0.000000
  0.121338  0.000000  0.000000      0.000000
  0.126393  0.000000  0.000000      0.000000
  0.131449  0.000000  0.000000      0.000000
  0.136505  0.000000  0.000000      0.000000
  0.141560  0.000000  0.000000      0.000000
  0.146616  0.000000  0.000000      0.000000
  0.151672  0.000000  0.000000      0.000000
  0.156728  0.000000  0.000000      0.000000
  0.161783  0.000000  0.000000      0.000000
  0.161783  0.000000  0.000000      0.000000
  0.159087  0.004670  0.000000      0.000000
  0.156391  0.009341  0.000000      0.000000
  0.153694  0.014011  0.000000      0.000000
  0.150998  0.018681  0.000000      0.000000
  0.148301  0.023351  0.000000      0.000000
  0.145605  0.028022  0.000000      0.000000
  0.142909  0.032692  0.000000      0.000000
  0.140212  0.037362  0.000000      0.000000
  0.137516  0.042033  0.000000      0.000000
  0.134819  0.046703  0.000000      0.000000
  0.132123  0.051373  0.000000      0.000000
  0.129427  0.056043  0.000000      0.000000
  0.126730  0.060714  0.000000      0.000000
  0.124034  0.065384  0.000000      0.000000
  0.121338  0.070054  0.000000      0.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    161 k-points in 1st BZ
 the following    161 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00694444   1 t-inv F
  0.083333  0.000000  0.000000    0.01388889   2 t-inv F
  0.166667  0.000000  0.000000    0.01388889   3 t-inv F
  0.250000  0.000000  0.000000    0.01388889   4 t-inv F
  0.333333  0.000000  0.000000    0.01388889   5 t-inv F
  0.416667  0.000000  0.000000    0.01388889   6 t-inv F
  0.500000  0.000000  0.000000    0.01388889   7 t-inv F
  0.000000  0.083333  0.000000    0.00694444   8 t-inv F
  0.166667  0.083333  0.000000    0.00694444   9 t-inv F
  0.250000  0.083333  0.000000    0.01388889  10 t-inv F
  0.333333  0.083333  0.000000    0.01388889  11 t-inv F
  0.416667  0.083333  0.000000    0.01388889  12 t-inv F
  0.500000  0.083333  0.000000    0.01388889  13 t-inv F
 -0.416667  0.083333  0.000000    0.01388889  14 t-inv F
 -0.333333  0.083333  0.000000    0.01388889  15 t-inv F
 -0.250000  0.083333  0.000000    0.01388889  16 t-inv F
 -0.166667  0.083333  0.000000    0.01388889  17 t-inv F
 -0.083333  0.083333  0.000000    0.01388889  18 t-inv F
  0.000000  0.166667  0.000000    0.00694444  19 t-inv F
  0.333333  0.166667  0.000000    0.00694444  20 t-inv F
  0.416667  0.166667  0.000000    0.01388889  21 t-inv F
  0.500000  0.166667  0.000000    0.01388889  22 t-inv F
 -0.416667  0.166667  0.000000    0.01388889  23 t-inv F
 -0.333333  0.166667  0.000000    0.01388889  24 t-inv F
 -0.250000  0.166667  0.000000    0.01388889  25 t-inv F
 -0.166667  0.166667  0.000000    0.01388889  26 t-inv F
 -0.083333  0.166667  0.000000    0.01388889  27 t-inv F
  0.000000  0.250000  0.000000    0.00694444  28 t-inv F
  0.500000  0.250000  0.000000    0.00694444  29 t-inv F
 -0.416667  0.250000  0.000000    0.01388889  30 t-inv F
 -0.333333  0.250000  0.000000    0.01388889  31 t-inv F
 -0.250000  0.250000  0.000000    0.01388889  32 t-inv F
 -0.166667  0.250000  0.000000    0.01388889  33 t-inv F
 -0.083333  0.250000  0.000000    0.01388889  34 t-inv F
  0.000000  0.333333  0.000000    0.00694444  35 t-inv F
 -0.333333  0.333333  0.000000    0.00694444  36 t-inv F
 -0.250000  0.333333  0.000000    0.01388889  37 t-inv F
 -0.166667  0.333333  0.000000    0.01388889  38 t-inv F
 -0.083333  0.333333  0.000000    0.01388889  39 t-inv F
  0.000000  0.416667  0.000000    0.00694444  40 t-inv F
 -0.166667  0.416667  0.000000    0.00694444  41 t-inv F
 -0.083333  0.416667  0.000000    0.01388889  42 t-inv F
  0.000000  0.500000  0.000000    0.00694444  43 t-inv F
  0.500000  0.500000  0.000000    0.00000000  44 t-inv F
  0.482143  0.482143  0.000000    0.00000000  45 t-inv F
  0.464286  0.464286  0.000000    0.00000000  46 t-inv F
  0.446429  0.446429  0.000000    0.00000000  47 t-inv F
  0.428571  0.428571  0.000000    0.00000000  48 t-inv F
  0.410714  0.410714  0.000000    0.00000000  49 t-inv F
  0.392857  0.392857  0.000000    0.00000000  50 t-inv F
  0.375000  0.375000  0.000000    0.00000000  51 t-inv F
  0.357143  0.357143  0.000000    0.00000000  52 t-inv F
  0.339286  0.339286  0.000000    0.00000000  53 t-inv F
  0.321429  0.321429  0.000000    0.00000000  54 t-inv F
  0.303571  0.303571  0.000000    0.00000000  55 t-inv F
  0.285714  0.285714  0.000000    0.00000000  56 t-inv F
  0.267857  0.267857  0.000000    0.00000000  57 t-inv F
  0.250000  0.250000  0.000000    0.00000000  58 t-inv F
  0.232143  0.232143  0.000000    0.00000000  59 t-inv F
  0.214286  0.214286  0.000000    0.00000000  60 t-inv F
  0.196429  0.196429  0.000000    0.00000000  61 t-inv F
  0.178571  0.178571  0.000000    0.00000000  62 t-inv F
  0.160714  0.160714  0.000000    0.00000000  63 t-inv F
  0.142857  0.142857  0.000000    0.00000000  64 t-inv F
  0.125000  0.125000  0.000000    0.00000000  65 t-inv F
  0.107143  0.107143  0.000000    0.00000000  66 t-inv F
  0.089286  0.089286  0.000000    0.00000000  67 t-inv F
  0.071429  0.071429  0.000000    0.00000000  68 t-inv F
  0.053571  0.053571  0.000000    0.00000000  69 t-inv F
  0.035714  0.035714  0.000000    0.00000000  70 t-inv F
  0.017857  0.017857  0.000000    0.00000000  71 t-inv F
  0.000000  0.000000  0.000000    0.00000000  72 t-inv F
  0.000000  0.000000  0.000000    0.00000000  73 t-inv F
  0.020833  0.010417  0.000000    0.00000000  74 t-inv F
  0.041667  0.020833  0.000000    0.00000000  75 t-inv F
  0.062500  0.031250  0.000000    0.00000000  76 t-inv F
  0.083333  0.041667  0.000000    0.00000000  77 t-inv F
  0.104167  0.052083  0.000000    0.00000000  78 t-inv F
  0.125000  0.062500  0.000000    0.00000000  79 t-inv F
  0.145833  0.072917  0.000000    0.00000000  80 t-inv F
  0.166667  0.083333  0.000000    0.00000000  81 t-inv F
  0.187500  0.093750  0.000000    0.00000000  82 t-inv F
  0.208333  0.104167  0.000000    0.00000000  83 t-inv F
  0.229167  0.114583  0.000000    0.00000000  84 t-inv F
  0.250000  0.125000  0.000000    0.00000000  85 t-inv F
  0.270833  0.135417  0.000000    0.00000000  86 t-inv F
  0.291667  0.145833  0.000000    0.00000000  87 t-inv F
  0.312500  0.156250  0.000000    0.00000000  88 t-inv F
  0.333333  0.166667  0.000000    0.00000000  89 t-inv F
  0.354167  0.177083  0.000000    0.00000000  90 t-inv F
  0.375000  0.187500  0.000000    0.00000000  91 t-inv F
  0.395833  0.197917  0.000000    0.00000000  92 t-inv F
  0.416667  0.208333  0.000000    0.00000000  93 t-inv F
  0.437500  0.218750  0.000000    0.00000000  94 t-inv F
  0.458333  0.229167  0.000000    0.00000000  95 t-inv F
  0.479167  0.239583  0.000000    0.00000000  96 t-inv F
  0.500000  0.250000  0.000000    0.00000000  97 t-inv F
  0.520833  0.260417  0.000000    0.00000000  98 t-inv F
  0.541667  0.270833  0.000000    0.00000000  99 t-inv F
  0.562500  0.281250  0.000000    0.00000000 100 t-inv F
  0.583333  0.291667  0.000000    0.00000000 101 t-inv F
  0.604167  0.302083  0.000000    0.00000000 102 t-inv F
  0.625000  0.312500  0.000000    0.00000000 103 t-inv F
  0.645833  0.322917  0.000000    0.00000000 104 t-inv F
  0.666667  0.333333  0.000000    0.00000000 105 t-inv F
  0.666667  0.333333  0.000000    0.00000000 106 t-inv F
  0.655555  0.344444  0.000000    0.00000000 107 t-inv F
  0.644444  0.355556  0.000000    0.00000000 108 t-inv F
  0.633333  0.366667  0.000000    0.00000000 109 t-inv F
  0.622222  0.377778  0.000000    0.00000000 110 t-inv F
  0.611111  0.388889  0.000000    0.00000000 111 t-inv F
  0.600000  0.400000  0.000000    0.00000000 112 t-inv F
  0.588889  0.411111  0.000000    0.00000000 113 t-inv F
  0.577778  0.422222  0.000000    0.00000000 114 t-inv F
  0.566667  0.433333  0.000000    0.00000000 115 t-inv F
  0.555556  0.444444  0.000000    0.00000000 116 t-inv F
  0.544444  0.455556  0.000000    0.00000000 117 t-inv F
  0.533333  0.466667  0.000000    0.00000000 118 t-inv F
  0.522222  0.477778  0.000000    0.00000000 119 t-inv F
  0.511111  0.488889  0.000000    0.00000000 120 t-inv F
  0.500000  0.500000  0.000000    0.00000000 121 t-inv F
 -0.083333  0.000000  0.000000    0.01388889   2 t-inv T
 -0.166667  0.000000  0.000000    0.01388889   3 t-inv T
 -0.250000  0.000000  0.000000    0.01388889   4 t-inv T
 -0.333333  0.000000  0.000000    0.01388889   5 t-inv T
 -0.416667  0.000000  0.000000    0.01388889   6 t-inv T
  0.000000 -0.083333  0.000000    0.00694444   8 t-inv T
 -0.166667 -0.083333  0.000000    0.00694444   9 t-inv T
 -0.250000 -0.083333  0.000000    0.01388889  10 t-inv T
 -0.333333 -0.083333  0.000000    0.01388889  11 t-inv T
 -0.416667 -0.083333  0.000000    0.01388889  12 t-inv T
 -0.500000 -0.083333  0.000000    0.01388889  13 t-inv T
  0.416667 -0.083333  0.000000    0.01388889  14 t-inv T
  0.333333 -0.083333  0.000000    0.01388889  15 t-inv T
  0.250000 -0.083333  0.000000    0.01388889  16 t-inv T
  0.166667 -0.083333  0.000000    0.01388889  17 t-inv T
  0.083333 -0.083333  0.000000    0.01388889  18 t-inv T
  0.000000 -0.166667  0.000000    0.00694444  19 t-inv T
 -0.333333 -0.166667  0.000000    0.00694444  20 t-inv T
 -0.416667 -0.166667  0.000000    0.01388889  21 t-inv T
 -0.500000 -0.166667  0.000000    0.01388889  22 t-inv T
  0.416667 -0.166667  0.000000    0.01388889  23 t-inv T
  0.333333 -0.166667  0.000000    0.01388889  24 t-inv T
  0.250000 -0.166667  0.000000    0.01388889  25 t-inv T
  0.166667 -0.166667  0.000000    0.01388889  26 t-inv T
  0.083333 -0.166667  0.000000    0.01388889  27 t-inv T
  0.000000 -0.250000  0.000000    0.00694444  28 t-inv T
 -0.500000 -0.250000  0.000000    0.00694444  29 t-inv T
  0.416667 -0.250000  0.000000    0.01388889  30 t-inv T
  0.333333 -0.250000  0.000000    0.01388889  31 t-inv T
  0.250000 -0.250000  0.000000    0.01388889  32 t-inv T
  0.166667 -0.250000  0.000000    0.01388889  33 t-inv T
  0.083333 -0.250000  0.000000    0.01388889  34 t-inv T
  0.000000 -0.333333  0.000000    0.00694444  35 t-inv T
  0.333333 -0.333333  0.000000    0.00694444  36 t-inv T
  0.250000 -0.333333  0.000000    0.01388889  37 t-inv T
  0.166667 -0.333333  0.000000    0.01388889  38 t-inv T
  0.083333 -0.333333  0.000000    0.01388889  39 t-inv T
  0.000000 -0.416667  0.000000    0.00694444  40 t-inv T
  0.166667 -0.416667  0.000000    0.00694444  41 t-inv T
  0.083333 -0.416667  0.000000    0.01388889  42 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =    121   k-points in BZ     NKDIM =    161   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  94080
   max r-space proj   IRMAX =   4166   max aug-charges    IRDMAX=  17950
   dimension x,y,z NGX =    28 NGY =   28 NGZ =  120
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=  240
   support grid    NGXF=    56 NGYF=   56 NGZF=  240
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  11.30, 11.30,  9.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.59, 22.59, 19.95 a.u.

 SYSTEM =  Sb_111                                  
 POSCAR =  Sb_111                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  340.0 eV  24.99 Ry    5.00 a.u.   6.20  6.20 30.07*2*pi/ulx,y,z
   ENINI  =  340.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    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=  -0.388E-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 = 121.75
  Ionic Valenz
   ZVAL   =   5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      10.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     147.06       992.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.530361  1.002237  3.827082  0.281283
  Thomas-Fermi vector in A             =   1.552886
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   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
   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


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      340.00
  volume of cell :      294.11
      direct lattice vectors                 reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000


 
 k-points in units of 2pi/SCALE and weight: 0.025  12  12   1   43  0.030   78    3 
   0.00000000  0.00000000  0.00000000       0.007
   0.02022292 -0.01167571  0.00000000       0.028
   0.04044585 -0.02335142  0.00000000       0.028
   0.06066877 -0.03502713  0.00000000       0.028
   0.08089170 -0.04670284  0.00000000       0.028
   0.10111462 -0.05837855  0.00000000       0.028
   0.12133755 -0.07005427  0.00000000       0.014
   0.00000000  0.02335142  0.00000000       0.014
   0.04044585 -0.00000000  0.00000000       0.014
   0.06066877 -0.01167571  0.00000000       0.028
   0.08089170 -0.02335142  0.00000000       0.028
   0.10111462 -0.03502713  0.00000000       0.028
   0.12133755 -0.04670284  0.00000000       0.028
  -0.10111462  0.08172998  0.00000000       0.028
  -0.08089170  0.07005427  0.00000000       0.028
  -0.06066877  0.05837855  0.00000000       0.028
  -0.04044585  0.04670284  0.00000000       0.028
  -0.02022292  0.03502713  0.00000000       0.028
   0.00000000  0.04670284  0.00000000       0.014
   0.08089170  0.00000000  0.00000000       0.014
   0.10111462 -0.01167571  0.00000000       0.028
   0.12133755 -0.02335142  0.00000000       0.028
  -0.10111462  0.10508140  0.00000000       0.028
  -0.08089170  0.09340569  0.00000000       0.028
  -0.06066877  0.08172998  0.00000000       0.028
  -0.04044585  0.07005427  0.00000000       0.028
  -0.02022292  0.05837855  0.00000000       0.028
   0.00000000  0.07005427  0.00000000       0.014
   0.12133755  0.00000000  0.00000000       0.014
  -0.10111462  0.12843282  0.00000000       0.028
  -0.08089170  0.11675711  0.00000000       0.028
  -0.06066877  0.10508140  0.00000000       0.028
  -0.04044585  0.09340569  0.00000000       0.028
  -0.02022292  0.08172998  0.00000000       0.028
   0.00000000  0.09340569  0.00000000       0.014
  -0.08089170  0.14010853  0.00000000       0.014
  -0.06066877  0.12843282  0.00000000       0.028
  -0.04044585  0.11675711  0.00000000       0.028
  -0.02022292  0.10508140  0.00000000       0.028
   0.00000000  0.11675711  0.00000000       0.014
  -0.04044585  0.14010853  0.00000000       0.014
  -0.02022292  0.12843282  0.00000000       0.028
   0.00000000  0.14010853  0.00000000       0.007
   0.12133755  0.07005427  0.00000000       0.000
   0.11700406  0.06755233  0.00000000       0.000
   0.11267058  0.06505039  0.00000000       0.000
   0.10833710  0.06254845  0.00000000       0.000
   0.10400361  0.06004651  0.00000000       0.000
   0.09967013  0.05754458  0.00000000       0.000
   0.09533664  0.05504264  0.00000000       0.000
   0.09100316  0.05254070  0.00000000       0.000
   0.08666968  0.05003876  0.00000000       0.000
   0.08233619  0.04753682  0.00000000       0.000
   0.07800271  0.04503488  0.00000000       0.000
   0.07366922  0.04253295  0.00000000       0.000
   0.06933574  0.04003101  0.00000000       0.000
   0.06500226  0.03752907  0.00000000       0.000
   0.06066877  0.03502713  0.00000000       0.000
   0.05633529  0.03252519  0.00000000       0.000
   0.05200181  0.03002326  0.00000000       0.000
   0.04766832  0.02752132  0.00000000       0.000
   0.04333484  0.02501938  0.00000000       0.000
   0.03900135  0.02251744  0.00000000       0.000
   0.03466787  0.02001550  0.00000000       0.000
   0.03033439  0.01751357  0.00000000       0.000
   0.02600090  0.01501163  0.00000000       0.000
   0.02166742  0.01250969  0.00000000       0.000
   0.01733394  0.01000775  0.00000000       0.000
   0.01300045  0.00750581  0.00000000       0.000
   0.00866697  0.00500388  0.00000000       0.000
   0.00433348  0.00250194  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.00505573  0.00000000  0.00000000       0.000
   0.01011146  0.00000000  0.00000000       0.000
   0.01516719  0.00000000  0.00000000       0.000
   0.02022292  0.00000000  0.00000000       0.000
   0.02527865  0.00000000  0.00000000       0.000
   0.03033438  0.00000000  0.00000000       0.000
   0.03539011  0.00000000  0.00000000       0.000
   0.04044584  0.00000000  0.00000000       0.000
   0.04550158  0.00000000  0.00000000       0.000
   0.05055731  0.00000000  0.00000000       0.000
   0.05561304  0.00000000  0.00000000       0.000
   0.06066877  0.00000000  0.00000000       0.000
   0.06572450  0.00000000  0.00000000       0.000
   0.07078023  0.00000000  0.00000000       0.000
   0.07583596  0.00000000  0.00000000       0.000
   0.08089169  0.00000000  0.00000000       0.000
   0.08594742  0.00000000  0.00000000       0.000
   0.09100315  0.00000000  0.00000000       0.000
   0.09605888  0.00000000  0.00000000       0.000
   0.10111461  0.00000001  0.00000000       0.000
   0.10617034  0.00000001  0.00000000       0.000
   0.11122607  0.00000001  0.00000000       0.000
   0.11628180  0.00000001  0.00000000       0.000
   0.12133753  0.00000001  0.00000000       0.000
   0.12639327  0.00000001  0.00000000       0.000
   0.13144900  0.00000001  0.00000000       0.000
   0.13650473  0.00000001  0.00000000       0.000
   0.14156046  0.00000001  0.00000000       0.000
   0.14661619  0.00000001  0.00000000       0.000
   0.15167192  0.00000001  0.00000000       0.000
   0.15672765  0.00000001  0.00000000       0.000
   0.16178338  0.00000001  0.00000000       0.000
   0.16178338  0.00000001  0.00000000       0.000
   0.15908699  0.00467029  0.00000000       0.000
   0.15639060  0.00934058  0.00000000       0.000
   0.15369421  0.01401086  0.00000000       0.000
   0.15099782  0.01868114  0.00000000       0.000
   0.14830144  0.02335143  0.00000000       0.000
   0.14560505  0.02802171  0.00000000       0.000
   0.14290866  0.03269200  0.00000000       0.000
   0.14021227  0.03736228  0.00000000       0.000
   0.13751588  0.04203256  0.00000000       0.000
   0.13481949  0.04670285  0.00000000       0.000
   0.13212310  0.05137313  0.00000000       0.000
   0.12942671  0.05604341  0.00000000       0.000
   0.12673032  0.06071370  0.00000000       0.000
   0.12403394  0.06538398  0.00000000       0.000
   0.12133755  0.07005427  0.00000000       0.000
 
 k-points in reciprocal lattice and weights: 0.025  12  12   1   43  0.030   78    3 
   0.00000000  0.00000000  0.00000000       0.007
   0.08333333  0.00000000  0.00000000       0.028
   0.16666667  0.00000000  0.00000000       0.028
   0.25000000  0.00000000  0.00000000       0.028
   0.33333333  0.00000000  0.00000000       0.028
   0.41666667  0.00000000  0.00000000       0.028
   0.50000000  0.00000000  0.00000000       0.014
   0.00000000  0.08333333  0.00000000       0.014
   0.16666667  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.028
   0.33333333  0.08333333  0.00000000       0.028
   0.41666667  0.08333333  0.00000000       0.028
   0.50000000  0.08333333  0.00000000       0.028
  -0.41666667  0.08333333  0.00000000       0.028
  -0.33333333  0.08333333  0.00000000       0.028
  -0.25000000  0.08333333  0.00000000       0.028
  -0.16666667  0.08333333  0.00000000       0.028
  -0.08333333  0.08333333  0.00000000       0.028
   0.00000000  0.16666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.028
   0.50000000  0.16666667  0.00000000       0.028
  -0.41666667  0.16666667  0.00000000       0.028
  -0.33333333  0.16666667  0.00000000       0.028
  -0.25000000  0.16666667  0.00000000       0.028
  -0.16666667  0.16666667  0.00000000       0.028
  -0.08333333  0.16666667  0.00000000       0.028
   0.00000000  0.25000000  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.014
  -0.41666667  0.25000000  0.00000000       0.028
  -0.33333333  0.25000000  0.00000000       0.028
  -0.25000000  0.25000000  0.00000000       0.028
  -0.16666667  0.25000000  0.00000000       0.028
  -0.08333333  0.25000000  0.00000000       0.028
   0.00000000  0.33333333  0.00000000       0.014
  -0.33333333  0.33333333  0.00000000       0.014
  -0.25000000  0.33333333  0.00000000       0.028
  -0.16666667  0.33333333  0.00000000       0.028
  -0.08333333  0.33333333  0.00000000       0.028
   0.00000000  0.41666667  0.00000000       0.014
  -0.16666667  0.41666667  0.00000000       0.014
  -0.08333333  0.41666667  0.00000000       0.028
   0.00000000  0.50000000  0.00000000       0.007
   0.50000000  0.50000000  0.00000000       0.000
   0.48214286  0.48214286  0.00000000       0.000
   0.46428571  0.46428571  0.00000000       0.000
   0.44642857  0.44642857  0.00000000       0.000
   0.42857143  0.42857143  0.00000000       0.000
   0.41071429  0.41071429  0.00000000       0.000
   0.39285714  0.39285714  0.00000000       0.000
   0.37500000  0.37500000  0.00000000       0.000
   0.35714286  0.35714286  0.00000000       0.000
   0.33928571  0.33928571  0.00000000       0.000
   0.32142857  0.32142857  0.00000000       0.000
   0.30357143  0.30357143  0.00000000       0.000
   0.28571429  0.28571429  0.00000000       0.000
   0.26785714  0.26785714  0.00000000       0.000
   0.25000000  0.25000000  0.00000000       0.000
   0.23214286  0.23214286  0.00000000       0.000
   0.21428571  0.21428571  0.00000000       0.000
   0.19642857  0.19642857  0.00000000       0.000
   0.17857143  0.17857143  0.00000000       0.000
   0.16071429  0.16071429  0.00000000       0.000
   0.14285714  0.14285714  0.00000000       0.000
   0.12500000  0.12500000  0.00000000       0.000
   0.10714286  0.10714286  0.00000000       0.000
   0.08928571  0.08928571  0.00000000       0.000
   0.07142857  0.07142857  0.00000000       0.000
   0.05357143  0.05357143  0.00000000       0.000
   0.03571429  0.03571429  0.00000000       0.000
   0.01785714  0.01785714  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.02083333  0.01041667  0.00000000       0.000
   0.04166666  0.02083333  0.00000000       0.000
   0.06249999  0.03125000  0.00000000       0.000
   0.08333332  0.04166667  0.00000000       0.000
   0.10416666  0.05208333  0.00000000       0.000
   0.12499999  0.06250000  0.00000000       0.000
   0.14583332  0.07291667  0.00000000       0.000
   0.16666665  0.08333333  0.00000000       0.000
   0.18749998  0.09375000  0.00000000       0.000
   0.20833331  0.10416667  0.00000000       0.000
   0.22916664  0.11458333  0.00000000       0.000
   0.24999998  0.12500000  0.00000000       0.000
   0.27083331  0.13541667  0.00000000       0.000
   0.29166664  0.14583333  0.00000000       0.000
   0.31249997  0.15625000  0.00000000       0.000
   0.33333330  0.16666666  0.00000000       0.000
   0.35416663  0.17708333  0.00000000       0.000
   0.37499996  0.18750000  0.00000000       0.000
   0.39583329  0.19791666  0.00000000       0.000
   0.41666663  0.20833333  0.00000000       0.000
   0.43749996  0.21875000  0.00000000       0.000
   0.45833329  0.22916666  0.00000000       0.000
   0.47916662  0.23958333  0.00000000       0.000
   0.49999995  0.25000000  0.00000000       0.000
   0.52083328  0.26041666  0.00000000       0.000
   0.54166661  0.27083333  0.00000000       0.000
   0.56249994  0.28125000  0.00000000       0.000
   0.58333327  0.29166666  0.00000000       0.000
   0.60416661  0.30208333  0.00000000       0.000
   0.62499994  0.31250000  0.00000000       0.000
   0.64583327  0.32291666  0.00000000       0.000
   0.66666660  0.33333333  0.00000000       0.000
   0.66666660  0.33333333  0.00000000       0.000
   0.65555549  0.34444444  0.00000000       0.000
   0.64444439  0.35555555  0.00000000       0.000
   0.63333328  0.36666666  0.00000000       0.000
   0.62222217  0.37777778  0.00000000       0.000
   0.61111107  0.38888889  0.00000000       0.000
   0.59999996  0.40000000  0.00000000       0.000
   0.58888885  0.41111111  0.00000000       0.000
   0.57777775  0.42222222  0.00000000       0.000
   0.56666664  0.43333333  0.00000000       0.000
   0.55555553  0.44444444  0.00000000       0.000
   0.54444443  0.45555555  0.00000000       0.000
   0.53333332  0.46666667  0.00000000       0.000
   0.52222221  0.47777778  0.00000000       0.000
   0.51111111  0.48888889  0.00000000       0.000
   0.50000000  0.50000000  0.00000000       0.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.66670795  0.66658409  0.08226950
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   4.12073602  2.37881337  1.64539003
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    4189
 k-point   2 :   0.0833 0.0000 0.0000  plane waves:    4179
 k-point   3 :   0.1667 0.0000 0.0000  plane waves:    4189
 k-point   4 :   0.2500 0.0000 0.0000  plane waves:    4175
 k-point   5 :   0.3333 0.0000 0.0000  plane waves:    4181
 k-point   6 :   0.4167 0.0000 0.0000  plane waves:    4200
 k-point   7 :   0.5000 0.0000 0.0000  plane waves:    4180
 k-point   8 :   0.0000 0.0833 0.0000  plane waves:    4179
 k-point   9 :   0.1667 0.0833 0.0000  plane waves:    4163
 k-point  10 :   0.2500 0.0833 0.0000  plane waves:    4174
 k-point  11 :   0.3333 0.0833 0.0000  plane waves:    4185
 k-point  12 :   0.4167 0.0833 0.0000  plane waves:    4200
 k-point  13 :   0.5000 0.0833 0.0000  plane waves:    4202
 k-point  14 :  -0.4167 0.0833 0.0000  plane waves:    4202
 k-point  15 :  -0.3333 0.0833 0.0000  plane waves:    4200
 k-point  16 :  -0.2500 0.0833 0.0000  plane waves:    4185
 k-point  17 :  -0.1667 0.0833 0.0000  plane waves:    4174
 k-point  18 :  -0.0833 0.0833 0.0000  plane waves:    4163
 k-point  19 :   0.0000 0.1667 0.0000  plane waves:    4189
 k-point  20 :   0.3333 0.1667 0.0000  plane waves:    4182
 k-point  21 :   0.4167 0.1667 0.0000  plane waves:    4191
 k-point  22 :   0.5000 0.1667 0.0000  plane waves:    4188
 k-point  23 :  -0.4167 0.1667 0.0000  plane waves:    4190
 k-point  24 :  -0.3333 0.1667 0.0000  plane waves:    4188
 k-point  25 :  -0.2500 0.1667 0.0000  plane waves:    4191
 k-point  26 :  -0.1667 0.1667 0.0000  plane waves:    4182
 k-point  27 :  -0.0833 0.1667 0.0000  plane waves:    4174
 k-point  28 :   0.0000 0.2500 0.0000  plane waves:    4175
 k-point  29 :   0.5000 0.2500 0.0000  plane waves:    4174
 k-point  30 :  -0.4167 0.2500 0.0000  plane waves:    4180
 k-point  31 :  -0.3333 0.2500 0.0000  plane waves:    4180
 k-point  32 :  -0.2500 0.2500 0.0000  plane waves:    4174
 k-point  33 :  -0.1667 0.2500 0.0000  plane waves:    4191
 k-point  34 :  -0.0833 0.2500 0.0000  plane waves:    4185
 k-point  35 :   0.0000 0.3333 0.0000  plane waves:    4181
 k-point  36 :  -0.3333 0.3333 0.0000  plane waves:    4182
 k-point  37 :  -0.2500 0.3333 0.0000  plane waves:    4180
 k-point  38 :  -0.1667 0.3333 0.0000  plane waves:    4188
 k-point  39 :  -0.0833 0.3333 0.0000  plane waves:    4200
 k-point  40 :   0.0000 0.4167 0.0000  plane waves:    4200
 k-point  41 :  -0.1667 0.4167 0.0000  plane waves:    4190
 k-point  42 :  -0.0833 0.4167 0.0000  plane waves:    4202
 k-point  43 :   0.0000 0.5000 0.0000  plane waves:    4180
 k-point  44 :   0.5000 0.5000 0.0000  plane waves:    4180
 k-point  45 :   0.4821 0.4821 0.0000  plane waves:    4184
 k-point  46 :   0.4643 0.4643 0.0000  plane waves:    4196
 k-point  47 :   0.4464 0.4464 0.0000  plane waves:    4184
 k-point  48 :   0.4286 0.4286 0.0000  plane waves:    4180
 k-point  49 :   0.4107 0.4107 0.0000  plane waves:    4208
 k-point  50 :   0.3929 0.3929 0.0000  plane waves:    4192
 k-point  51 :   0.3750 0.3750 0.0000  plane waves:    4180
 k-point  52 :   0.3571 0.3571 0.0000  plane waves:    4187
 k-point  53 :   0.3393 0.3393 0.0000  plane waves:    4181
 k-point  54 :   0.3214 0.3214 0.0000  plane waves:    4187
 k-point  55 :   0.3036 0.3036 0.0000  plane waves:    4179
 k-point  56 :   0.2857 0.2857 0.0000  plane waves:    4183
 k-point  57 :   0.2679 0.2679 0.0000  plane waves:    4175
 k-point  58 :   0.2500 0.2500 0.0000  plane waves:    4175
 k-point  59 :   0.2321 0.2321 0.0000  plane waves:    4173
 k-point  60 :   0.2143 0.2143 0.0000  plane waves:    4175
 k-point  61 :   0.1964 0.1964 0.0000  plane waves:    4169
 k-point  62 :   0.1786 0.1786 0.0000  plane waves:    4179
 k-point  63 :   0.1607 0.1607 0.0000  plane waves:    4187
 k-point  64 :   0.1429 0.1429 0.0000  plane waves:    4171
 k-point  65 :   0.1250 0.1250 0.0000  plane waves:    4171
 k-point  66 :   0.1071 0.1071 0.0000  plane waves:    4181
 k-point  67 :   0.0893 0.0893 0.0000  plane waves:    4183
 k-point  68 :   0.0714 0.0714 0.0000  plane waves:    4191
 k-point  69 :   0.0536 0.0536 0.0000  plane waves:    4205
 k-point  70 :   0.0357 0.0357 0.0000  plane waves:    4199
 k-point  71 :   0.0179 0.0179 0.0000  plane waves:    4205
 k-point  72 :   0.0000 0.0000 0.0000  plane waves:    4189
 k-point  73 :   0.0000 0.0000 0.0000  plane waves:    4189
 k-point  74 :   0.0208 0.0104 0.0000  plane waves:    4207
 k-point  75 :   0.0417 0.0208 0.0000  plane waves:    4211
 k-point  76 :   0.0625 0.0312 0.0000  plane waves:    4211
 k-point  77 :   0.0833 0.0417 0.0000  plane waves:    4189
 k-point  78 :   0.1042 0.0521 0.0000  plane waves:    4177
 k-point  79 :   0.1250 0.0625 0.0000  plane waves:    4179
 k-point  80 :   0.1458 0.0729 0.0000  plane waves:    4175
 k-point  81 :   0.1667 0.0833 0.0000  plane waves:    4163
 k-point  82 :   0.1875 0.0937 0.0000  plane waves:    4169
 k-point  83 :   0.2083 0.1042 0.0000  plane waves:    4170
 k-point  84 :   0.2292 0.1146 0.0000  plane waves:    4156
 k-point  85 :   0.2500 0.1250 0.0000  plane waves:    4164
 k-point  86 :   0.2708 0.1354 0.0000  plane waves:    4166
 k-point  87 :   0.2917 0.1458 0.0000  plane waves:    4170
 k-point  88 :   0.3125 0.1562 0.0000  plane waves:    4176
 k-point  89 :   0.3333 0.1667 0.0000  plane waves:    4182
 k-point  90 :   0.3542 0.1771 0.0000  plane waves:    4186
 k-point  91 :   0.3750 0.1875 0.0000  plane waves:    4178
 k-point  92 :   0.3958 0.1979 0.0000  plane waves:    4170
 k-point  93 :   0.4167 0.2083 0.0000  plane waves:    4176
 k-point  94 :   0.4375 0.2187 0.0000  plane waves:    4180
 k-point  95 :   0.4583 0.2292 0.0000  plane waves:    4180
 k-point  96 :   0.4792 0.2396 0.0000  plane waves:    4184
 k-point  97 :   0.5000 0.2500 0.0000  plane waves:    4174
 k-point  98 :   0.5208 0.2604 0.0000  plane waves:    4176
 k-point  99 :   0.5417 0.2708 0.0000  plane waves:    4180
 k-point 100 :   0.5625 0.2812 0.0000  plane waves:    4182
 k-point 101 :   0.5833 0.2917 0.0000  plane waves:    4178
 k-point 102 :   0.6042 0.3021 0.0000  plane waves:    4182
 k-point 103 :   0.6250 0.3125 0.0000  plane waves:    4182
 k-point 104 :   0.6458 0.3229 0.0000  plane waves:    4194
 k-point 105 :   0.6667 0.3333 0.0000  plane waves:    4182
 k-point 106 :   0.6667 0.3333 0.0000  plane waves:    4182
 k-point 107 :   0.6556 0.3444 0.0000  plane waves:    4190
 k-point 108 :   0.6444 0.3556 0.0000  plane waves:    4190
 k-point 109 :   0.6333 0.3667 0.0000  plane waves:    4192
 k-point 110 :   0.6222 0.3778 0.0000  plane waves:    4190
 k-point 111 :   0.6111 0.3889 0.0000  plane waves:    4190
 k-point 112 :   0.6000 0.4000 0.0000  plane waves:    4194
 k-point 113 :   0.5889 0.4111 0.0000  plane waves:    4196
 k-point 114 :   0.5778 0.4222 0.0000  plane waves:    4194
 k-point 115 :   0.5667 0.4333 0.0000  plane waves:    4188
 k-point 116 :   0.5556 0.4444 0.0000  plane waves:    4202
 k-point 117 :   0.5444 0.4556 0.0000  plane waves:    4200
 k-point 118 :   0.5333 0.4667 0.0000  plane waves:    4204
 k-point 119 :   0.5222 0.4778 0.0000  plane waves:    4190
 k-point 120 :   0.5111 0.4889 0.0000  plane waves:    4196
 k-point 121 :   0.5000 0.5000 0.0000  plane waves:    4180

 maximum and minimum number of plane-waves per node :       542      499

 maximum number of plane-waves:      4211
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   30
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -30


 real space projection operators:
  total allocation   :        817.07 KBytes
  max/ min on nodes  :        122.18         81.35


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 70

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.249 (default was   1.171)
       energy cutoff for augmentation   1360.0

 real space projection operators:
  total allocation   :        151.17 KBytes
  max/ min on nodes  :         25.00          6.25

 Maximum index for augmentation-charges in exchange           61
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    43493. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        334. kBytes
   fftplans  :       1388. kBytes
   grid      :       1836. kBytes
   one-center:          8. kBytes
   HF        :         33. kBytes
   wavefun   :       9894. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 61
  (NGX  = 56   NGY  = 56   NGZ  =240)
  gives a total of  10309 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          631
 Maximum index for augmentation-charges          703 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.267
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time      0.0379: real time      0.0379
    SETDIJ:  cpu time      0.0155: real time      0.0155
    TRIAL :  cpu time      1.9484: real time      1.9497
    CORREC:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.0118: real time      2.0138

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2190335E+04  (-0.2305274E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -659.89198133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.84069219
  PAW double counting   =       171.52699689    -2277.35070397
  entropy T*S    EENTRO =         0.00246878
  eigenvalues    EBANDS =       -38.25721071
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =     -2190.33505783 eV

  energy without entropy =    -2190.33752661  energy(sigma->0) =    -2190.33588076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      2.6987: real time      2.7038
    CORREC:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.7043: real time      2.7099

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) :-0.4099581E+02  (-0.3986398E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -659.89198133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.84069219
  PAW double counting   =       171.52699689    -2277.35070397
  entropy T*S    EENTRO =         0.00056598
  eigenvalues    EBANDS =       -79.25112176
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =     -2231.33087168 eV

  energy without entropy =    -2231.33143767  energy(sigma->0) =    -2231.33106035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      2.4839: real time      2.4843
    CORREC:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.4879: real time      2.4890

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.2932865E+01  (-0.2924427E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -659.89198133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.84069219
  PAW double counting   =       171.52699689    -2277.35070397
  entropy T*S    EENTRO =         0.00650194
  eigenvalues    EBANDS =       -82.18992232
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =     -2234.26373628 eV

  energy without entropy =    -2234.27023822  energy(sigma->0) =    -2234.26590360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      2.2733: real time      2.2804
    CORREC:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.2770: real time      2.2841

 eigenvalue-minimisations  :  3716
 total energy-change (2. order) :-0.5704503E-01  (-0.5703630E-01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -659.89198133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.84069219
  PAW double counting   =       171.52699689    -2277.35070397
  entropy T*S    EENTRO =         0.00640691
  eigenvalues    EBANDS =       -82.24687232
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =     -2234.32078131 eV

  energy without entropy =    -2234.32718822  energy(sigma->0) =    -2234.32291695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1493: real time      0.1494
    SETDIJ:  cpu time      0.0786: real time      0.0786
    TRIAL :  cpu time     69.5055: real time     69.5744
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0443: real time      0.0443
    --------------------------------------------
      LOOP:  cpu time     69.7801: real time     69.8491

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2564792E+03  (-0.1959795E+04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5672944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -659.89198133
  -exchange      EXHF   =        12.65292836
  -V(xc)+E(xc)   XCENC  =       -74.42739908
  PAW double counting   =       152.13681118      -65.43006305
  entropy T*S    EENTRO =         0.00200269
  eigenvalues    EBANDS =     -2049.35997758
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =     -1977.84161411 eV

  energy without entropy =    -1977.84361680  energy(sigma->0) =    -1977.84228167
  exchange ACFDT corr.  =         0.95564991  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1582: real time      0.1582
    SETDIJ:  cpu time      0.0760: real time      0.0760
    TRIAL :  cpu time     68.3268: real time     68.3983
    CORREC:  cpu time     68.0039: real time     68.0686
    CHARGE:  cpu time      0.0500: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time    136.6168: real time    136.7597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1972848E+04  (-0.1789767E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5435981 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -666.46184134
  -exchange      EXHF   =        12.19776459
  -V(xc)+E(xc)   XCENC  =       -74.08939807
  PAW double counting   =       159.84043915      -73.22105461
  entropy T*S    EENTRO =         0.00102117
  eigenvalues    EBANDS =       -69.73803200
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -4.99405489 eV

  energy without entropy =       -4.99507606  energy(sigma->0) =       -4.99439528
  exchange ACFDT corr.  =         0.00039912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1576: real time      0.1576
    SETDIJ:  cpu time      0.0771: real time      0.0771
    TRIAL :  cpu time     68.3526: real time     68.4067
    CORREC:  cpu time     69.4967: real time     69.5667
    CHARGE:  cpu time      0.0619: real time      0.0619
    --------------------------------------------
      LOOP:  cpu time    138.1477: real time    138.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889085E+01  (-0.5911251E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.4786854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -663.43859815
  -exchange      EXHF   =        12.12091671
  -V(xc)+E(xc)   XCENC  =       -74.11233967
  PAW double counting   =       158.41795609      -71.77114121
  entropy T*S    EENTRO =         0.00074402
  eigenvalues    EBANDS =       -74.57701942
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -6.88313978 eV

  energy without entropy =       -6.88388380  energy(sigma->0) =       -6.88338779
  exchange ACFDT corr.  =        -0.00660621  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1574: real time      0.1574
    SETDIJ:  cpu time      0.0745: real time      0.0745
    TRIAL :  cpu time     68.4945: real time     68.5399
    CORREC:  cpu time     69.4650: real time     69.5211
    CHARGE:  cpu time      0.0539: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time    138.2469: real time    138.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1950321E+01  (-0.1464934E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.4844609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -655.78671765
  -exchange      EXHF   =        11.91432740
  -V(xc)+E(xc)   XCENC  =       -74.15892236
  PAW double counting   =       154.96112802      -68.24425949
  entropy T*S    EENTRO =         0.00050707
  eigenvalues    EBANDS =       -83.99582524
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -8.83346059 eV

  energy without entropy =       -8.83396766  energy(sigma->0) =       -8.83362962
  exchange ACFDT corr.  =         0.00014354  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1572: real time      0.1573
    SETDIJ:  cpu time      0.0759: real time      0.0759
    TRIAL :  cpu time     68.3430: real time     68.4226
    CORREC:  cpu time     69.5044: real time     69.5631
    CHARGE:  cpu time      0.0626: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time    138.1453: real time    138.2905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8500614E+00  (-0.3367712E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5013799 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -657.76603739
  -exchange      EXHF   =        11.94983969
  -V(xc)+E(xc)   XCENC  =       -74.14113846
  PAW double counting   =       155.74672658      -69.03575600
  entropy T*S    EENTRO =         0.00050618
  eigenvalues    EBANDS =       -81.21360533
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98339915 eV

  energy without entropy =       -7.98390533  energy(sigma->0) =       -7.98356788
  exchange ACFDT corr.  =        -0.00013400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1576: real time      0.1576
    SETDIJ:  cpu time      0.0759: real time      0.0759
    TRIAL :  cpu time     68.2891: real time     68.3643
    CORREC:  cpu time     67.8566: real time     67.9059
    CHARGE:  cpu time      0.0600: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time    136.4405: real time    136.5718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1485968E+01  (-0.2477939E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5269613 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -660.06720386
  -exchange      EXHF   =        12.00880503
  -V(xc)+E(xc)   XCENC  =       -74.12466039
  PAW double counting   =       156.90301054      -70.21033783
  entropy T*S    EENTRO =         0.00184358
  eigenvalues    EBANDS =       -77.48361553
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -6.49743117 eV

  energy without entropy =       -6.49927475  energy(sigma->0) =       -6.49804570
  exchange ACFDT corr.  =        -0.00075825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1578: real time      0.1578
    SETDIJ:  cpu time      0.0739: real time      0.0739
    TRIAL :  cpu time     69.8735: real time     69.9407
    CORREC:  cpu time     69.2347: real time     69.2925
    CHARGE:  cpu time      0.0599: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time    139.4015: real time    139.5341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6656924E+00  ( 0.1164921E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5379303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -663.53019385
  -exchange      EXHF   =        12.09468717
  -V(xc)+E(xc)   XCENC  =       -74.10181747
  PAW double counting   =       158.64608831      -71.98195507
  entropy T*S    EENTRO =         0.00185853
  eigenvalues    EBANDS =       -73.43645613
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -5.83173876 eV

  energy without entropy =       -5.83359729  energy(sigma->0) =       -5.83235827
  exchange ACFDT corr.  =        -0.00020674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1577: real time      0.1577
    SETDIJ:  cpu time      0.0760: real time      0.0760
    TRIAL :  cpu time     69.8474: real time     69.9194
    CORREC:  cpu time     69.5169: real time     69.5705
    CHARGE:  cpu time      0.0498: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time    139.6492: real time    139.7824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503297E+01  (-0.6665787E+00)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5419640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.93898680
  -exchange      EXHF   =        12.13252029
  -V(xc)+E(xc)   XCENC  =       -74.09482201
  PAW double counting   =       159.32000394      -72.66892838
  entropy T*S    EENTRO =         0.00054960
  eigenvalues    EBANDS =       -75.56274580
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -9.33503553 eV

  energy without entropy =       -9.33558513  energy(sigma->0) =       -9.33521873
  exchange ACFDT corr.  =        -0.00409344  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1578: real time      0.1578
    SETDIJ:  cpu time      0.0770: real time      0.0770
    TRIAL :  cpu time     68.3278: real time     68.4038
    CORREC:  cpu time     67.7980: real time     67.8714
    CHARGE:  cpu time      0.0566: real time      0.0566
    --------------------------------------------
      LOOP:  cpu time    136.4194: real time    136.5748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1183790E+01  (-0.1619020E+01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5439285 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.56850807
  -exchange      EXHF   =        12.13709454
  -V(xc)+E(xc)   XCENC  =       -74.10047609
  PAW double counting   =       159.47324142      -72.82654056
  entropy T*S    EENTRO =         0.00093614
  eigenvalues    EBANDS =       -74.74267123
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15124568 eV

  energy without entropy =       -8.15218182  energy(sigma->0) =       -8.15155773
  exchange ACFDT corr.  =        -0.00202028  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1534: real time      0.1598
    SETDIJ:  cpu time      0.0745: real time      0.0745
    TRIAL :  cpu time     69.8390: real time     69.9062
    CORREC:  cpu time     69.4605: real time     69.5408
    CHARGE:  cpu time      0.0575: real time      0.0575
    --------------------------------------------
      LOOP:  cpu time    139.5864: real time    139.7477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889093E+01  (-0.5696821E-01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5408337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.61690415
  -exchange      EXHF   =        12.13407188
  -V(xc)+E(xc)   XCENC  =       -74.10614375
  PAW double counting   =       159.24926391      -72.60422468
  entropy T*S    EENTRO =         0.00095152
  eigenvalues    EBANDS =       -76.57340256
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.04033852 eV

  energy without entropy =      -10.04129004  energy(sigma->0) =      -10.04065569
  exchange ACFDT corr.  =        -0.00562596  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1573: real time      0.1573
    SETDIJ:  cpu time      0.0757: real time      0.0757
    TRIAL :  cpu time     69.8720: real time     69.9608
    CORREC:  cpu time     69.5007: real time     69.5925
    CHARGE:  cpu time      0.0582: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time    139.6654: real time    139.8528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4969709E-01  (-0.8224817E-02)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5374908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.78409834
  -exchange      EXHF   =        12.12806502
  -V(xc)+E(xc)   XCENC  =       -74.10340548
  PAW double counting   =       159.04677868      -72.39802722
  entropy T*S    EENTRO =         0.00097783
  eigenvalues    EBANDS =       -76.45636449
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.09003561 eV

  energy without entropy =      -10.09101344  energy(sigma->0) =      -10.09036155
  exchange ACFDT corr.  =         0.00090055  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1576: real time      0.1576
    SETDIJ:  cpu time      0.0762: real time      0.0762
    TRIAL :  cpu time     70.0025: real time     70.0686
    CORREC:  cpu time     69.4913: real time     69.5658
    CHARGE:  cpu time      0.0582: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time    139.7874: real time    139.9344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8101352E-02  (-0.2679162E-02)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339336 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.76207096
  -exchange      EXHF   =        12.11969420
  -V(xc)+E(xc)   XCENC  =       -74.10229115
  PAW double counting   =       158.82563270      -72.17277786
  entropy T*S    EENTRO =         0.00102202
  eigenvalues    EBANDS =       -76.48336641
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.09813696 eV

  energy without entropy =      -10.09915898  energy(sigma->0) =      -10.09847764
  exchange ACFDT corr.  =         0.00088044  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1576: real time      0.1576
    SETDIJ:  cpu time      0.0738: real time      0.0738
    TRIAL :  cpu time     69.8831: real time     69.9511
    CORREC:  cpu time     69.3835: real time     69.4494
    CHARGE:  cpu time      0.0586: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time    139.5582: real time    139.6988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985119E-02  ( 0.2665290E-01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5341596 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.58290175
  -exchange      EXHF   =        12.11017921
  -V(xc)+E(xc)   XCENC  =       -74.10219172
  PAW double counting   =       158.60594147      -71.94882261
  entropy T*S    EENTRO =         0.00104018
  eigenvalues    EBANDS =       -76.66041339
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10112208 eV

  energy without entropy =      -10.10216226  energy(sigma->0) =      -10.10146881
  exchange ACFDT corr.  =         0.00085130  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1575: real time      0.1575
    SETDIJ:  cpu time      0.0757: real time      0.0757
    TRIAL :  cpu time     69.8803: real time     69.9568
    CORREC:  cpu time    277.9257: real time    278.2394
    CHARGE:  cpu time      0.0587: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time    348.0991: real time    348.4951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461022E-02  ( 0.4176505E-02)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5347197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.57384900
  -exchange      EXHF   =        12.11113265
  -V(xc)+E(xc)   XCENC  =       -74.10216884
  PAW double counting   =       158.63776176      -71.98109424
  entropy T*S    EENTRO =         0.00121966
  eigenvalues    EBANDS =       -76.67147030
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.10258310 eV

  energy without entropy =      -10.10380277  energy(sigma->0) =      -10.10298966
  exchange ACFDT corr.  =         0.00084034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1564: real time      0.1564
    SETDIJ:  cpu time      0.0755: real time      0.0755
    TRIAL :  cpu time     70.0280: real time     70.0979
    CORREC:  cpu time     69.2066: real time     69.2729
    CHARGE:  cpu time      0.0588: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time    139.5268: real time    139.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8367879E-02  ( 0.9284922E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.56185467
  -exchange      EXHF   =        12.11351347
  -V(xc)+E(xc)   XCENC  =       -74.10226784
  PAW double counting   =       158.71839531      -72.06275233
  entropy T*S    EENTRO =         0.00128253
  eigenvalues    EBANDS =       -76.69326928
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.11095098 eV

  energy without entropy =      -10.11223352  energy(sigma->0) =      -10.11137849
  exchange ACFDT corr.  =         0.00071273  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1567: real time      0.1567
    SETDIJ:  cpu time      0.0741: real time      0.0741
    TRIAL :  cpu time     69.8230: real time     69.8880
    CORREC:  cpu time     69.2370: real time     69.3264
    CHARGE:  cpu time      0.0595: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    139.3521: real time    139.5126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143143E-01  (-0.1588076E-01)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340352 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.47031803
  -exchange      EXHF   =        12.11472138
  -V(xc)+E(xc)   XCENC  =       -74.10263728
  PAW double counting   =       158.65886898      -72.00214070
  entropy T*S    EENTRO =         0.00205830
  eigenvalues    EBANDS =       -76.79822399
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.12238241 eV

  energy without entropy =      -10.12444071  energy(sigma->0) =      -10.12306851
  exchange ACFDT corr.  =         0.00038879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1565: real time      0.1565
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     69.8404: real time     69.9104
    CORREC:  cpu time     67.6251: real time     67.6839
    CHARGE:  cpu time      0.0621: real time      0.0621
    --------------------------------------------
      LOOP:  cpu time    137.7595: real time    137.8972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423963E-01  ( 0.5452708E-02)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.45870544
  -exchange      EXHF   =        12.12035387
  -V(xc)+E(xc)   XCENC  =       -74.10155468
  PAW double counting   =       158.67894457      -72.02237674
  entropy T*S    EENTRO =         0.00008053
  eigenvalues    EBANDS =       -76.83140663
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13662205 eV

  energy without entropy =      -10.13670257  energy(sigma->0) =      -10.13664889
  exchange ACFDT corr.  =         0.00016646  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1550: real time      0.1550
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.3242: real time     68.3981
    CORREC:  cpu time     67.7624: real time     67.8361
    CHARGE:  cpu time      0.0613: real time      0.0614
    --------------------------------------------
      LOOP:  cpu time    136.3782: real time    136.5327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3277033E-02  (-0.2074455E-03)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340025 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.51311788
  -exchange      EXHF   =        12.12147860
  -V(xc)+E(xc)   XCENC  =       -74.10082535
  PAW double counting   =       158.68333287      -72.02685364
  entropy T*S    EENTRO =         0.00008053
  eigenvalues    EBANDS =       -76.78005890
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13989908 eV

  energy without entropy =      -10.13997961  energy(sigma->0) =      -10.13992592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1545: real time      0.1545
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.2019: real time     68.2748
    CORREC:  cpu time     67.6032: real time     67.6773
    CHARGE:  cpu time      0.0478: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time    136.0828: real time    136.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895564E-03  (-0.2192824E-02)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.51138515
  -exchange      EXHF   =        12.12153675
  -V(xc)+E(xc)   XCENC  =       -74.10077964
  PAW double counting   =       158.68207133      -72.02556457
  entropy T*S    EENTRO =         0.00052304
  eigenvalues    EBANDS =       -76.78231257
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14028864 eV

  energy without entropy =      -10.14081167  energy(sigma->0) =      -10.14046298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1520: real time      0.1520
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.2398: real time     68.3189
    CORREC:  cpu time     67.6611: real time     67.7413
    CHARGE:  cpu time      0.0482: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time    136.1761: real time    136.3426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595816E-02  (-0.6691563E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.53007956
  -exchange      EXHF   =        12.12265812
  -V(xc)+E(xc)   XCENC  =       -74.09996225
  PAW double counting   =       158.67825430      -72.02168944
  entropy T*S    EENTRO =         0.00053464
  eigenvalues    EBANDS =       -76.76765336
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14188445 eV

  energy without entropy =      -10.14241909  energy(sigma->0) =      -10.14206267
  exchange ACFDT corr.  =         0.00004293  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1517: real time      0.1517
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1533: real time     68.1997
    CORREC:  cpu time     67.6400: real time     67.7192
    CHARGE:  cpu time      0.0488: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time    136.0688: real time    136.2022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7134887E-04  (-0.1114133E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339677 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.54738016
  -exchange      EXHF   =        12.12294309
  -V(xc)+E(xc)   XCENC  =       -74.09981014
  PAW double counting   =       158.68248812      -72.02597501
  entropy T*S    EENTRO =         0.00053392
  eigenvalues    EBANDS =       -76.75082104
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14195580 eV

  energy without entropy =      -10.14248972  energy(sigma->0) =      -10.14213377
  exchange ACFDT corr.  =         0.00004615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1516: real time      0.1516
    SETDIJ:  cpu time      0.0735: real time      0.0735
    TRIAL :  cpu time     68.2045: real time     68.2741
    CORREC:  cpu time     67.6467: real time     67.7126
    CHARGE:  cpu time      0.0478: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time    136.1257: real time    136.2675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2263673E-04  (-0.1452323E-03)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55108957
  -exchange      EXHF   =        12.12299853
  -V(xc)+E(xc)   XCENC  =       -74.09978422
  PAW double counting   =       158.68341726      -72.02691774
  entropy T*S    EENTRO =         0.00050291
  eigenvalues    EBANDS =       -76.74720130
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14197844 eV

  energy without entropy =      -10.14248135  energy(sigma->0) =      -10.14214607
  exchange ACFDT corr.  =         0.00004604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1497: real time      0.1497
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1835: real time     68.2560
    CORREC:  cpu time     67.6727: real time     67.7437
    CHARGE:  cpu time      0.0475: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time    136.1287: real time    136.2784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587915E-03  (-0.1090088E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.57497758
  -exchange      EXHF   =        12.12328068
  -V(xc)+E(xc)   XCENC  =       -74.09967634
  PAW double counting   =       158.68946945      -72.03309761
  entropy T*S    EENTRO =         0.00049847
  eigenvalues    EBANDS =       -76.72370343
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14213723 eV

  energy without entropy =      -10.14263570  energy(sigma->0) =      -10.14230339
  exchange ACFDT corr.  =         0.00004240  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1495: real time      0.1496
    SETDIJ:  cpu time      0.0736: real time      0.0736
    TRIAL :  cpu time     68.2290: real time     68.3341
    CORREC:  cpu time     67.6477: real time     67.7133
    CHARGE:  cpu time      0.0474: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time    136.1491: real time    136.3266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8163155E-05  (-0.4667052E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.57392117
  -exchange      EXHF   =        12.12324698
  -V(xc)+E(xc)   XCENC  =       -74.09969378
  PAW double counting   =       158.68925387      -72.03287864
  entropy T*S    EENTRO =         0.00048673
  eigenvalues    EBANDS =       -76.72471583
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14214539 eV

  energy without entropy =      -10.14263212  energy(sigma->0) =      -10.14230763
  exchange ACFDT corr.  =         0.00004091  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1487: real time      0.1487
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.1387: real time     68.2345
    CORREC:  cpu time     67.6024: real time     67.6660
    CHARGE:  cpu time      0.0472: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time    136.0121: real time    136.1789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5317411E-04  (-0.1869894E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55763317
  -exchange      EXHF   =        12.12300905
  -V(xc)+E(xc)   XCENC  =       -74.09984504
  PAW double counting   =       158.68537345      -72.02892225
  entropy T*S    EENTRO =         0.00046943
  eigenvalues    EBANDS =       -76.74073203
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14219857 eV

  energy without entropy =      -10.14266800  energy(sigma->0) =      -10.14235504
  exchange ACFDT corr.  =         0.00003963  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1478: real time      0.1478
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.2852: real time     68.3492
    CORREC:  cpu time     67.7108: real time     67.7819
    CHARGE:  cpu time      0.0472: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time    136.2660: real time    136.4072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010164E-04  (-0.4138261E-07)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55083243
  -exchange      EXHF   =        12.12288775
  -V(xc)+E(xc)   XCENC  =       -74.09991555
  PAW double counting   =       158.68368964      -72.02721616
  entropy T*S    EENTRO =         0.00046939
  eigenvalues    EBANDS =       -76.74736605
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14221867 eV

  energy without entropy =      -10.14268806  energy(sigma->0) =      -10.14237513
  exchange ACFDT corr.  =         0.00003671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1480: real time      0.1480
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.2208: real time     68.2823
    CORREC:  cpu time     67.6637: real time     67.7269
    CHARGE:  cpu time      0.0474: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time    136.1552: real time    136.2870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2790231E-05  (-0.1068484E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55085967
  -exchange      EXHF   =        12.12288523
  -V(xc)+E(xc)   XCENC  =       -74.09991536
  PAW double counting   =       158.68369582      -72.02722245
  entropy T*S    EENTRO =         0.00045763
  eigenvalues    EBANDS =       -76.74733354
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14221588 eV

  energy without entropy =      -10.14267350  energy(sigma->0) =      -10.14236842
  exchange ACFDT corr.  =         0.00003671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1471: real time      0.1471
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1388: real time     68.2085
    CORREC:  cpu time     67.6739: real time     67.7479
    CHARGE:  cpu time      0.0476: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time    136.0828: real time    136.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009342E-04  (-0.1989261E-06)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5340030 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55723756
  -exchange      EXHF   =        12.12297304
  -V(xc)+E(xc)   XCENC  =       -74.09987311
  PAW double counting   =       158.68512931      -72.02868735
  entropy T*S    EENTRO =         0.00045720
  eigenvalues    EBANDS =       -76.74106262
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14223597 eV

  energy without entropy =      -10.14269317  energy(sigma->0) =      -10.14238837
  exchange ACFDT corr.  =         0.00003580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1470: real time      0.1470
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.0900: real time     68.1597
    CORREC:  cpu time     67.4355: real time     67.5170
    CHARGE:  cpu time      0.0498: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time    135.7974: real time    135.9551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1102392E-04  ( 0.1331473E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339972 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55727179
  -exchange      EXHF   =        12.12296175
  -V(xc)+E(xc)   XCENC  =       -74.09987323
  PAW double counting   =       158.68513626      -72.02869454
  entropy T*S    EENTRO =         0.00044909
  eigenvalues    EBANDS =       -76.74100530
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14222495 eV

  energy without entropy =      -10.14267403  energy(sigma->0) =      -10.14237464
  exchange ACFDT corr.  =         0.00003496  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1466: real time      0.1466
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1306: real time     68.2088
    CORREC:  cpu time     67.3938: real time     67.4643
    CHARGE:  cpu time      0.0500: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time    135.7956: real time    135.9502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7693549E-05  ( 0.8326091E-08)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339935 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55442851
  -exchange      EXHF   =        12.12290141
  -V(xc)+E(xc)   XCENC  =       -74.09990541
  PAW double counting   =       158.68446668      -72.02801148
  entropy T*S    EENTRO =         0.00043662
  eigenvalues    EBANDS =       -76.74375373
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14221725 eV

  energy without entropy =      -10.14265388  energy(sigma->0) =      -10.14236279
  exchange ACFDT corr.  =         0.00003443  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1465: real time      0.1465
    SETDIJ:  cpu time      0.0735: real time      0.0735
    TRIAL :  cpu time     68.0839: real time     68.1583
    CORREC:  cpu time     67.6301: real time     67.6910
    CHARGE:  cpu time      0.0558: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time    135.9919: real time    136.1343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604029E-04  (-0.8066163E-05)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339998 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55247644
  -exchange      EXHF   =        12.12287569
  -V(xc)+E(xc)   XCENC  =       -74.09993101
  PAW double counting   =       158.68401771      -72.02755907
  entropy T*S    EENTRO =         0.00040832
  eigenvalues    EBANDS =       -76.74566150
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14223329 eV

  energy without entropy =      -10.14264162  energy(sigma->0) =      -10.14236940
  exchange ACFDT corr.  =         0.00003204  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1467: real time      0.1467
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1655: real time     68.2561
    CORREC:  cpu time     67.5510: real time     67.6291
    CHARGE:  cpu time      0.0558: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time    135.9943: real time    136.1694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7601558E-05  (-0.1704714E-05)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339996 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55449991
  -exchange      EXHF   =        12.12289745
  -V(xc)+E(xc)   XCENC  =       -74.09993113
  PAW double counting   =       158.68458205      -72.02815066
  entropy T*S    EENTRO =         0.00040850
  eigenvalues    EBANDS =       -76.74359651
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14222569 eV

  energy without entropy =      -10.14263420  energy(sigma->0) =      -10.14236186
  exchange ACFDT corr.  =         0.00002874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1468: real time      0.1468
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.1790: real time     68.2558
    CORREC:  cpu time     67.6140: real time     67.6867
    CHARGE:  cpu time      0.0557: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time    136.0705: real time    136.2278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5798854E-05  (-0.1436438E-04)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55435290
  -exchange      EXHF   =        12.12288625
  -V(xc)+E(xc)   XCENC  =       -74.09993249
  PAW double counting   =       158.68454745      -72.02811288
  entropy T*S    EENTRO =         0.00041018
  eigenvalues    EBANDS =       -76.74372852
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14221989 eV

  energy without entropy =      -10.14263007  energy(sigma->0) =      -10.14235662
  exchange ACFDT corr.  =         0.00002807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1466: real time      0.1466
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.1468: real time     68.2073
    CORREC:  cpu time     67.4290: real time     67.5014
    CHARGE:  cpu time      0.0557: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time    135.8531: real time    135.9929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917477E-05  ( 0.3049265E-06)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55287171
  -exchange      EXHF   =        12.12285093
  -V(xc)+E(xc)   XCENC  =       -74.09994655
  PAW double counting   =       158.68419746      -72.02774788
  entropy T*S    EENTRO =         0.00041337
  eigenvalues    EBANDS =       -76.74517995
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14222281 eV

  energy without entropy =      -10.14263618  energy(sigma->0) =      -10.14236060
  exchange ACFDT corr.  =         0.00002867  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1464: real time      0.1464
    SETDIJ:  cpu time      0.0735: real time      0.0735
    TRIAL :  cpu time     68.0863: real time     68.1598
    CORREC:  cpu time     67.4404: real time     67.5217
    CHARGE:  cpu time      0.0556: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time    135.8038: real time    135.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775070E-04  ( 0.3153426E-06)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55159759
  -exchange      EXHF   =        12.12285031
  -V(xc)+E(xc)   XCENC  =       -74.09995637
  PAW double counting   =       158.68390205      -72.02744445
  entropy T*S    EENTRO =         0.00041974
  eigenvalues    EBANDS =       -76.74647258
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14224056 eV

  energy without entropy =      -10.14266030  energy(sigma->0) =      -10.14238048
  exchange ACFDT corr.  =         0.00002875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1464: real time      0.1464
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.0556: real time     68.1143
    CORREC:  cpu time     67.6123: real time     67.6847
    CHARGE:  cpu time      0.0556: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time    135.9446: real time    136.0825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9768458E-05  (-0.9020205E-09)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55096590
  -exchange      EXHF   =        12.12285467
  -V(xc)+E(xc)   XCENC  =       -74.09995710
  PAW double counting   =       158.68375207      -72.02728988
  entropy T*S    EENTRO =         0.00041975
  eigenvalues    EBANDS =       -76.74712864
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14225033 eV

  energy without entropy =      -10.14267008  energy(sigma->0) =      -10.14239025
  exchange ACFDT corr.  =         0.00003025  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1464: real time      0.1464
    SETDIJ:  cpu time      0.0735: real time      0.0735
    TRIAL :  cpu time     68.1047: real time     68.1839
    CORREC:  cpu time     67.7134: real time     67.7773
    CHARGE:  cpu time      0.0556: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time    136.0951: real time    136.2446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1469935E-04  (-0.1240238E-06)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339935 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55096713
  -exchange      EXHF   =        12.12284000
  -V(xc)+E(xc)   XCENC  =       -74.09995708
  PAW double counting   =       158.68375234      -72.02729016
  entropy T*S    EENTRO =         0.00041982
  eigenvalues    EBANDS =       -76.74709805
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14223563 eV

  energy without entropy =      -10.14265545  energy(sigma->0) =      -10.14237557
  exchange ACFDT corr.  =         0.00002965  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1463: real time      0.1463
    SETDIJ:  cpu time      0.0734: real time      0.0734
    TRIAL :  cpu time     68.0754: real time     68.1438
    CORREC:  cpu time     67.6145: real time     67.6686
    CHARGE:  cpu time      0.0555: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time    135.9663: real time    136.0955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9082269E-05  (-0.9585006E-07)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55117874
  -exchange      EXHF   =        12.12285209
  -V(xc)+E(xc)   XCENC  =       -74.09995504
  PAW double counting   =       158.68380066      -72.02733969
  entropy T*S    EENTRO =         0.00041991
  eigenvalues    EBANDS =       -76.74690851
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14224471 eV

  energy without entropy =      -10.14266462  energy(sigma->0) =      -10.14238468
  exchange ACFDT corr.  =         0.00003003  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1462: real time      0.1462
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.1132: real time     68.1948
    CORREC:  cpu time     67.4140: real time     67.4782
    CHARGE:  cpu time      0.0554: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time    135.8037: real time    135.9550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1091812E-04  ( 0.9170457E-10)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55136024
  -exchange      EXHF   =        12.12284377
  -V(xc)+E(xc)   XCENC  =       -74.09995330
  PAW double counting   =       158.68384215      -72.02738209
  entropy T*S    EENTRO =         0.00042048
  eigenvalues    EBANDS =       -76.74670869
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14223380 eV

  energy without entropy =      -10.14265427  energy(sigma->0) =      -10.14237395
  exchange ACFDT corr.  =         0.00002967  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1464: real time      0.1464
    SETDIJ:  cpu time      0.0733: real time      0.0733
    TRIAL :  cpu time     68.0811: real time     68.1413
    CORREC:  cpu time     67.4281: real time     67.4944
    EDDIAG:  cpu time     67.4295: real time     67.5009
    CHARGE:  cpu time      0.0552: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time    203.2151: real time    203.4187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6243377E-06  ( 0.5211825E-08)
 number of electron       9.9999999 magnetization 
 augmentation part       -1.5339976 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -664.55257164
  -exchange      EXHF   =        12.12287144
  -V(xc)+E(xc)   XCENC  =       -74.09994177
  PAW double counting   =       158.68411806      -72.02766389
  entropy T*S    EENTRO =         0.00042152
  eigenvalues    EBANDS =       -76.74552005
  atomic energy  EATOM  =       295.13940578
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14223317 eV

  energy without entropy =      -10.14265469  energy(sigma->0) =      -10.14237368
  exchange ACFDT corr.  =         0.00002975  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5184


 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -90.9554       2 -90.9568
 
 
 
 E-fermi :  -2.6112     XC(G=0):  -2.2939     alpha+bet : -2.4379

 Fermi energy:        -2.6112498273

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1793      2.00000
      2      -9.6260      2.00000
      3      -3.4439      2.00000
      4      -2.8414      2.06917
      5      -2.7264      1.81738
      6      -0.6428     -0.00000
      7       0.5709     -0.00000
      8       0.6321     -0.00000
      9       1.9357     -0.00000
     10       2.1125     -0.00000
     11       2.9455      0.00000
     12       3.5112      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.0979      2.00000
      2      -9.6179      2.00000
      3      -3.5510      2.00000
      4      -3.4010      2.00000
      5      -3.0251      2.01267
      6      -0.0825     -0.00000
      7       0.4634     -0.00000
      8       0.8146     -0.00000
      9       2.0430     -0.00000
     10       2.1989     -0.00000
     11       3.0252      0.00000
     12       3.5973      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.8563      2.00000
      2      -9.6351      2.00000
      3      -4.7693      2.00000
      4      -3.4418      2.00000
      5      -3.3398      2.00000
      6      -0.4711     -0.00000
      7       1.1625     -0.00000
      8       1.1762     -0.00000
      9       2.2994     -0.00000
     10       2.4699     -0.00000
     11       3.2347      0.00000
     12       3.9648      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4638      2.00000
      2      -9.8067      2.00000
      3      -5.7061      2.00000
      4      -3.8739      2.00000
      5      -3.3925      2.00000
      6      -0.9372     -0.00000
      7       1.2982     -0.00000
      8       1.4183     -0.00000
      9       2.5449     -0.00000
     10       2.8641      0.00000
     11       3.5729      0.00000
     12       4.1153      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.9451      2.00000
      2     -10.2687      2.00000
      3      -6.1247      2.00000
      4      -4.2205      2.00000
      5      -3.7012      2.00000
      6      -1.0402     -0.00000
      7       0.8454     -0.00000
      8       1.4777     -0.00000
      9       3.0447      0.00000
     10       3.1596      0.00000
     11       3.7779      0.00000
     12       4.5204      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3771      2.00000
      2     -10.9112      2.00000
      3      -6.1088      2.00000
      4      -4.4392      2.00000
      5      -4.1433      2.00000
      6      -0.8452     -0.00000
      7       0.3694     -0.00000
      8       1.4541     -0.00000
      9       2.9312      0.00000
     10       3.7632      0.00000
     11       4.2894      0.00000
     12       4.9523      0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0565      2.00000
      2     -11.2794      2.00000
      3      -6.0156      2.00000
      4      -4.5139      2.00000
      5      -4.3735      2.00000
      6      -0.6722     -0.00000
      7       0.1305     -0.00000
      8       1.4364     -0.00000
      9       2.7733     -0.00000
     10       4.5212      0.00000
     11       4.6176      0.00000
     12       4.9398      0.00000

 k-point     8 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.0970      2.00000
      2      -9.6175      2.00000
      3      -3.5432      2.00000
      4      -3.4105      2.00000
      5      -2.9649      2.03130
      6      -0.1457     -0.00000
      7       0.5011     -0.00000
      8       0.7859     -0.00000
      9       2.0423     -0.00000
     10       2.1990     -0.00000
     11       3.0252      0.00000
     12       3.5969      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.9337      2.00000
      2      -9.6199      2.00000
      3      -4.3703      2.00000
      4      -3.4167      2.00000
      5      -3.3187      2.00001
      6       0.1307     -0.00000
      7       0.3056     -0.00000
      8       1.2972     -0.00000
      9       2.2559     -0.00000
     10       2.3545     -0.00000
     11       3.1552      0.00000
     12       3.7627      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.6151      2.00000
      2      -9.7086      2.00000
      3      -5.3198      2.00000
      4      -3.9670      2.00000
      5      -3.3140      2.00001
      6      -0.3978     -0.00000
      7       0.8639     -0.00000
      8       1.5885     -0.00000
      9       2.4950     -0.00000
     10       2.6885     -0.00000
     11       3.3806      0.00000
     12       4.0216      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.1551      2.00000
      2     -10.0302      2.00000
      3      -5.9408      2.00000
      4      -4.4282      2.00000
      5      -3.4717      2.00000
      6      -0.7064     -0.00000
      7       1.1377     -0.00000
      8       1.2576     -0.00000
      9       2.8408     -0.00000
     10       3.1224      0.00000
     11       3.7151      0.00000
     12       4.7246      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.5950      2.00000
      2     -10.6166      2.00000
      3      -6.1102      2.00000
      4      -4.7095      2.00000
      5      -3.8699      2.00000
      6      -0.6429     -0.00000
      7       0.6942     -0.00000
      8       1.2097     -0.00000
      9       3.1945      0.00000
     10       3.4766      0.00000
     11       4.0363      0.00000
     12       4.8100      0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.0850      2.00000
      2     -11.1990      2.00000
      3      -6.0508      2.00000
      4      -4.7670      2.00000
      5      -4.2954      2.00000
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      7       0.1938     -0.00000
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      9       2.9173      0.00000
     10       4.2540      0.00000
     11       4.7045      0.00000
     12       5.1460      0.00000

 k-point    14 :      -0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.0901      2.00000
      2     -11.1956      2.00000
      3      -6.0541      2.00000
      4      -4.7893      2.00000
      5      -4.2714      2.00000
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      9       2.9156      0.00000
     10       4.2524      0.00000
     11       4.7050      0.00000
     12       5.1479      0.00000

 k-point    15 :      -0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.6030      2.00000
      2     -10.6144      2.00000
      3      -6.1109      2.00000
      4      -4.7525      2.00000
      5      -3.8382      2.00000
      6      -0.6380     -0.00000
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      8       1.1981     -0.00000
      9       3.1941      0.00000
     10       3.4766      0.00000
     11       4.0363      0.00000
     12       4.8103      0.00000

 k-point    16 :      -0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.1619      2.00000
      2     -10.0333      2.00000
      3      -5.9365      2.00000
      4      -4.4872      2.00000
      5      -3.4545      2.00000
      6      -0.6744     -0.00000
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      8       1.2699     -0.00000
      9       2.8406     -0.00000
     10       3.1262      0.00000
     11       3.7186      0.00000
     12       4.9986      0.00000

 k-point    17 :      -0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.6199      2.00000
      2      -9.7128      2.00000
      3      -5.3242      2.00000
      4      -4.0329      2.00000
      5      -3.3102      2.00001
      6      -0.3555     -0.00000
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      8       1.5928     -0.00000
      9       2.4990     -0.00000
     10       2.6913     -0.00000
     11       3.3842      0.00000
     12       4.0112      0.00000

 k-point    18 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.9365      2.00000
      2      -9.6218      2.00000
      3      -4.3888      2.00000
      4      -3.4584      2.00000
      5      -3.3440      2.00000
      6       0.1343     -0.00000
      7       0.3668     -0.00000
      8       1.3013     -0.00000
      9       2.2585     -0.00000
     10       2.3551     -0.00000
     11       3.1559      0.00000
     12       3.7639      0.00000

 k-point    19 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.8528      2.00000
      2      -9.6320      2.00000
      3      -4.7269      2.00000
      4      -3.3912      2.00000
      5      -3.3375      2.00000
      6      -0.4847     -0.00000
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      8       1.1505     -0.00000
      9       2.2909     -0.00000
     10       2.4704     -0.00000
     11       3.2334      0.00000
     12       3.8187      0.00000

 k-point    20 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.2216      2.00000
      2      -9.9370      2.00000
      3      -5.6936      2.00000
      4      -4.7862      2.00000
      5      -3.3693      2.00000
      6      -0.0816     -0.00000
      7       0.5598     -0.00000
      8       1.6662     -0.00000
      9       2.8772      0.00000
     10       2.9503      0.00000
     11       3.5058      0.00000
     12       4.5682      0.00000

 k-point    21 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.7072      2.00000
      2     -10.4135      2.00000
      3      -5.9222      2.00000
      4      -5.2807      2.00000
      5      -3.6440      2.00000
      6      -0.1409     -0.00000
      7       0.4914     -0.00000
      8       1.5376     -0.00000
      9       3.3113      0.00000
     10       3.4426      0.00000
     11       3.9354      0.00000
     12       4.8523      0.00000

 k-point    22 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.1347      2.00000
      2     -11.0335      2.00000
      3      -6.1037      2.00000
      4      -5.2589      2.00000
      5      -4.0951      2.00000
      6      -0.1815     -0.00000
      7       0.5353     -0.00000
      8       1.2666     -0.00000
      9       3.3576      0.00000
     10       4.0506      0.00000
     11       4.5039      0.00000
     12       5.2763      0.00000

 k-point    23 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -12.8001      2.00000
      2     -11.4012      2.00000
      3      -6.1908      2.00000
      4      -5.0831      2.00000
      5      -4.3859      2.00000
      6      -0.2228     -0.00000
      7       0.6929     -0.00000
      8       1.0632     -0.00000
      9       3.2036      0.00000
     10       4.8386      0.00000
     11       4.9650      0.00000
     12       5.1231      0.00000

 k-point    24 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.1499      2.00000
      2     -11.0262      2.00000
      3      -6.1060      2.00000
      4      -5.2943      2.00000
      5      -4.0538      2.00000
      6      -0.2166     -0.00000
      7       0.5606     -0.00000
      8       1.2655     -0.00000
      9       3.3625      0.00000
     10       4.0472      0.00000
     11       4.5028      0.00000
     12       5.2583      0.00000

 k-point    25 :      -0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.7224      2.00000
      2     -10.4154      2.00000
      3      -5.9163      2.00000
      4      -5.3274      2.00000
      5      -3.6173      2.00000
      6      -0.1420     -0.00000
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      8       1.5499     -0.00000
      9       3.3109      0.00000
     10       3.4504      0.00000
     11       3.9372      0.00000
     12       4.8395      0.00000

 k-point    26 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.2332      2.00000
      2      -9.9465      2.00000
      3      -5.7007      2.00000
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      6      -0.0696     -0.00000
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      9       2.8838      0.00000
     10       2.9596      0.00000
     11       3.5166      0.00000
     12       4.6153      0.00000

 k-point    27 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.6173      2.00000
      2      -9.7091      2.00000
      3      -5.2922      2.00000
      4      -4.0399      2.00000
      5      -3.3082      2.00001
      6      -0.3079     -0.00000
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      8       1.5975     -0.00000
      9       2.4927     -0.00000
     10       2.6923     -0.00000
     11       3.3812      0.00000
     12       4.0049      0.00000

 k-point    28 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.4558      2.00000
      2      -9.7953      2.00000
      3      -5.6626      2.00000
      4      -3.8270      2.00000
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      6      -0.9483     -0.00000
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      8       1.3915     -0.00000
      9       2.5380     -0.00000
     10       2.8658      0.00000
     11       3.5723      0.00000
     12       4.1130      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.1494      2.00000
      2     -10.9384      2.00000
      3      -6.1026      2.00000
      4      -5.5401      2.00000
      5      -3.9597      2.00000
      6      -0.2625     -0.00000
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      9       3.8795      0.00000
     10       3.9913      0.00000
     11       4.4109      0.00000
     12       4.5858      0.00000

 k-point    30 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.6013      2.00000
      2     -11.5007      2.00000
      3      -6.4555      2.00000
      4      -5.1452      2.00000
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      6      -0.5798     -0.00000
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      9       4.0110      0.00000
     10       4.5495      0.00000
     11       4.7769      0.00000
     12       5.2538      0.00000

 k-point    31 :      -0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.6190      2.00000
      2     -11.4897      2.00000
      3      -6.4530      2.00000
      4      -5.1771      2.00000
      5      -4.3505      2.00000
      6      -0.5860     -0.00000
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     10       4.5398      0.00000
     11       4.7744      0.00000
     12       5.2377      0.00000

 k-point    32 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.1734      2.00000
      2     -10.9349      2.00000
      3      -6.1017      2.00000
      4      -5.5643      2.00000
      5      -3.9271      2.00000
      6      -0.2763     -0.00000
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      8       1.7970     -0.00000
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     10       3.9912      0.00000
     11       4.4051      0.00000
     12       4.5800      0.00000

 k-point    33 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.7178      2.00000
      2     -10.4063      2.00000
      3      -5.8748      2.00000
      4      -5.3831      2.00000
      5      -3.5991      2.00000
      6      -0.1087     -0.00000
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     10       3.4544      0.00000
     11       3.9334      0.00000
     12       4.8241      0.00000

 k-point    34 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.1549      2.00000
      2     -10.0200      2.00000
      3      -5.8983      2.00000
      4      -4.5165      2.00000
      5      -3.4316      2.00000
      6      -0.6314     -0.00000
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     10       3.1297      0.00000
     11       3.7169      0.00000
     12       4.9993      0.00000

 k-point    35 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -13.9305      2.00000
      2     -10.2475      2.00000
      3      -6.0964      2.00000
      4      -4.1870      2.00000
      5      -3.6755      2.00000
      6      -1.0565     -0.00000
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      9       3.0460      0.00000
     10       3.1624      0.00000
     11       3.7779      0.00000
     12       4.5215      0.00000

 k-point    36 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.0568      2.00000
      2     -12.0064      2.00000
      3      -6.6538      2.00000
      4      -4.7950      2.00000
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      6      -0.8100     -0.00000
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     10       5.1130      0.00000
     11       5.1495      0.00000
     12       5.5753      0.00000

 k-point    37 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.6065      2.00000
      2     -11.4887      2.00000
      3      -6.4579      2.00000
      4      -5.1824      2.00000
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      6      -0.6068     -0.00000
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     10       4.5276      0.00000
     11       4.7747      0.00000
     12       5.2208      0.00000

 k-point    38 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -13.1367      2.00000
      2     -11.0120      2.00000
      3      -6.0879      2.00000
      4      -5.3409      2.00000
      5      -4.0217      2.00000
      6      -0.2339     -0.00000
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      8       1.2944     -0.00000
      9       3.3673      0.00000
     10       4.0450      0.00000
     11       4.5019      0.00000
     12       5.2289      0.00000

 k-point    39 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1     -13.5891      2.00000
      2     -10.5930      2.00000
      3      -6.0847      2.00000
      4      -4.7897      2.00000
      5      -3.7992      2.00000
      6      -0.6149     -0.00000
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      8       1.1856     -0.00000
      9       3.1997      0.00000
     10       3.4771      0.00000
     11       4.0359      0.00000
     12       4.8119      0.00000

 k-point    40 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1     -13.3539      2.00000
      2     -10.8892      2.00000
      3      -6.0901      2.00000
      4      -4.4161      2.00000
      5      -4.1220      2.00000
      6      -0.8637     -0.00000
      7       0.3848     -0.00000
      8       1.4478     -0.00000
      9       2.9334      0.00000
     10       3.7670      0.00000
     11       4.2896      0.00000
     12       4.9524      0.00000

 k-point    41 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1     -12.7714      2.00000
      2     -11.3954      2.00000
      3      -6.1866      2.00000
      4      -5.0948      2.00000
      5      -4.3729      2.00000
      6      -0.2483     -0.00000
      7       0.7321     -0.00000
      8       1.0950     -0.00000
      9       3.2011      0.00000
     10       4.8357      0.00000
     11       4.9679      0.00000
     12       5.1258      0.00000

 k-point    42 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1     -13.0653      2.00000
      2     -11.1773      2.00000
      3      -6.0371      2.00000
      4      -4.8126      2.00000
      5      -4.2418      2.00000
      6      -0.3409     -0.00000
      7       0.2197     -0.00000
      8       1.2408     -0.00000
      9       2.9138      0.00000
     10       4.2557      0.00000
     11       4.7067      0.00000
     12       5.1526      0.00000

 k-point    43 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.0264      2.00000
      2     -11.2619      2.00000
      3      -5.9981      2.00000
      4      -4.4960      2.00000
      5      -4.3563      2.00000
      6      -0.7013     -0.00000
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      8       1.4323     -0.00000
      9       2.7726     -0.00000
     10       4.5278      0.00000
     11       4.6246      0.00000
     12       4.9299      0.00000

 k-point    44 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.6649      2.00000
      2     -10.9131      2.00000
      3      -5.6617      2.00000
      4      -4.1620      2.00000
      5      -4.0300      2.00000
      6      -0.7073     -0.00000
      7       0.2045     -0.00000
      8       1.4363     -0.00000
      9       2.7792     -0.00000
     10       4.5350      0.00000
     11       4.6336      0.00000
     12       4.9218      0.00000

 k-point    45 :       0.4821    0.4821    0.0000
  band No.  band energies     occupation 
      1     -12.6848      2.00000
      2     -10.8927      2.00000
      3      -5.6683      2.00000
      4      -4.1589      2.00000
      5      -4.0182      2.00000
      6      -0.7165     -0.00000
      7       0.2153     -0.00000
      8       1.4369     -0.00000
      9       2.7876     -0.00000
     10       4.4124      0.00000
     11       4.6879      0.00000
     12       4.9416      0.00000

 k-point    46 :       0.4643    0.4643    0.0000
  band No.  band energies     occupation 
      1     -12.7418      2.00000
      2     -10.8345      2.00000
      3      -5.6872      2.00000
      4      -4.1497      2.00000
      5      -3.9838      2.00000
      6      -0.7426     -0.00000
      7       0.2466     -0.00000
      8       1.4388     -0.00000
      9       2.8122     -0.00000
     10       4.2381      0.00000
     11       4.6416      0.00000
     12       5.0051      0.00000

 k-point    47 :       0.4464    0.4464    0.0000
  band No.  band energies     occupation 
      1     -12.8288      2.00000
      2     -10.7461      2.00000
      3      -5.7152      2.00000
      4      -4.1346      2.00000
      5      -3.9297      2.00000
      6      -0.7821     -0.00000
      7       0.2957     -0.00000
      8       1.4417     -0.00000
      9       2.8516      0.00000
     10       4.0606      0.00000
     11       4.5235      0.00000
     12       5.0239      0.00000

 k-point    48 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -12.9376      2.00000
      2     -10.6362      2.00000
      3      -5.7480      2.00000
      4      -4.1137      2.00000
      5      -3.8599      2.00000
      6      -0.8305     -0.00000
      7       0.3597     -0.00000
      8       1.4453     -0.00000
      9       2.9033      0.00000
     10       3.8858      0.00000
     11       4.3848      0.00000
     12       4.9931      0.00000

 k-point    49 :       0.4107    0.4107    0.0000
  band No.  band energies     occupation 
      1     -13.0612      2.00000
      2     -10.5130      2.00000
      3      -5.7810      2.00000
      4      -4.0869      2.00000
      5      -3.7791      2.00000
      6      -0.8832     -0.00000
      7       0.4356     -0.00000
      8       1.4491     -0.00000
      9       2.9639      0.00000
     10       3.7161      0.00000
     11       4.2435      0.00000
     12       4.9297      0.00000

 k-point    50 :       0.3929    0.3929    0.0000
  band No.  band energies     occupation 
      1     -13.1941      2.00000
      2     -10.3833      2.00000
      3      -5.8094      2.00000
      4      -4.0545      2.00000
      5      -3.6916      2.00000
      6      -0.9361     -0.00000
      7       0.5216     -0.00000
      8       1.4527     -0.00000
      9       3.0283      0.00000
     10       3.5526      0.00000
     11       4.1080      0.00000
     12       4.8439      0.00000

 k-point    51 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -13.3321      2.00000
      2     -10.2527      2.00000
      3      -5.8289      2.00000
      4      -4.0164      2.00000
      5      -3.6019      2.00000
      6      -0.9852     -0.00000
      7       0.6158     -0.00000
      8       1.4554     -0.00000
      9       3.0890      0.00000
     10       3.3963      0.00000
     11       3.9845      0.00000
     12       4.7469      0.00000

 k-point    52 :       0.3571    0.3571    0.0000
  band No.  band energies     occupation 
      1     -13.4723      2.00000
      2     -10.1258      2.00000
      3      -5.8355      2.00000
      4      -3.9728      2.00000
      5      -3.5139      2.00000
      6      -1.0270     -0.00000
      7       0.7167     -0.00000
      8       1.4562     -0.00000
      9       3.1335      0.00000
     10       3.2501      0.00000
     11       3.8796      0.00000
     12       4.6483      0.00000

 k-point    53 :       0.3393    0.3393    0.0000
  band No.  band energies     occupation 
      1     -13.6127      2.00000
      2     -10.0065      2.00000
      3      -5.8255      2.00000
      4      -3.9239      2.00000
      5      -3.4315      2.00000
      6      -1.0580     -0.00000
      7       0.8225     -0.00000
      8       1.4543     -0.00000
      9       3.0917      0.00000
     10       3.1722      0.00000
     11       3.8004      0.00000
     12       4.5544      0.00000

 k-point    54 :       0.3214    0.3214    0.0000
  band No.  band energies     occupation 
      1     -13.7515      2.00000
      2      -9.8978      2.00000
      3      -5.7959      2.00000
      4      -3.8698      2.00000
      5      -3.3581      2.00000
      6      -1.0748     -0.00000
      7       0.9308     -0.00000
      8       1.4486     -0.00000
      9       2.9636      0.00000
     10       3.1534      0.00000
     11       3.7493      0.00000
     12       4.4677      0.00000

 k-point    55 :       0.3036    0.3036    0.0000
  band No.  band energies     occupation 
      1     -13.8877      2.00000
      2      -9.8024      2.00000
      3      -5.7441      2.00000
      4      -3.8108      2.00000
      5      -3.2966      2.00001
      6      -1.0748     -0.00000
      7       1.0383     -0.00000
      8       1.4381     -0.00000
      9       2.8396     -0.00000
     10       3.1053      0.00000
     11       3.7157      0.00000
     12       4.3858      0.00000

 k-point    56 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -14.0201      2.00000
      2      -9.7217      2.00000
      3      -5.6687      2.00000
      4      -3.7471      2.00000
      5      -3.2491      2.00006
      6      -1.0559     -0.00000
      7       1.1405     -0.00000
      8       1.4215     -0.00000
      9       2.7253     -0.00000
     10       3.0349      0.00000
     11       3.6816      0.00000
     12       4.2969      0.00000

 k-point    57 :       0.2679    0.2679    0.0000
  band No.  band energies     occupation 
      1     -14.1480      2.00000
      2      -9.6565      2.00000
      3      -5.5688      2.00000
      4      -3.6791      2.00000
      5      -3.2167      2.00016
      6      -1.0171     -0.00000
      7       1.2309     -0.00000
      8       1.3979     -0.00000
      9       2.6230     -0.00000
     10       2.9532      0.00000
     11       3.6347      0.00000
     12       4.2006      0.00000

 k-point    58 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2707      2.00000
      2      -9.6067      2.00000
      3      -5.4446      2.00000
      4      -3.6073      2.00000
      5      -3.1990      2.00026
      6      -0.9589     -0.00000
      7       1.3008     -0.00000
      8       1.3663     -0.00000
      9       2.5348     -0.00000
     10       2.8673      0.00000
     11       3.5728      0.00000
     12       4.1068      0.00000

 k-point    59 :       0.2321    0.2321    0.0000
  band No.  band energies     occupation 
      1     -14.3875      2.00000
      2      -9.5714      2.00000
      3      -5.2973      2.00000
      4      -3.5321      2.00000
      5      -3.1948      2.00029
      6      -0.8828     -0.00000
      7       1.3248     -0.00000
      8       1.3416     -0.00000
      9       2.4625     -0.00000
     10       2.7808     -0.00000
     11       3.4998      0.00000
     12       4.0223      0.00000

 k-point    60 :       0.2143    0.2143    0.0000
  band No.  band energies     occupation 
      1     -14.4980      2.00000
      2      -9.5490      2.00000
      3      -5.1287      2.00000
      4      -3.4541      2.00000
      5      -3.2019      2.00024
      6      -0.7914     -0.00000
      7       1.2762     -0.00000
      8       1.3415     -0.00000
      9       2.4055     -0.00000
     10       2.6949     -0.00000
     11       3.4218      0.00000
     12       3.9523      0.00000

 k-point    61 :       0.1964    0.1964    0.0000
  band No.  band energies     occupation 
      1     -14.6016      2.00000
      2      -9.5377      2.00000
      3      -4.9410      2.00000
      4      -3.3741      2.00000
      5      -3.2179      2.00015
      6      -0.6879     -0.00000
      7       1.2182     -0.00000
      8       1.2985     -0.00000
      9       2.3590     -0.00000
     10       2.6095     -0.00000
     11       3.3450      0.00000
     12       3.8961      0.00000

 k-point    62 :       0.1786    0.1786    0.0000
  band No.  band energies     occupation 
      1     -14.6978      2.00000
      2      -9.5352      2.00000
      3      -4.7370      2.00000
      4      -3.2935      2.00002
      5      -3.2396      2.00008
      6      -0.5764     -0.00000
      7       1.1522     -0.00000
      8       1.2137     -0.00000
      9       2.3158     -0.00000
     10       2.5251     -0.00000
     11       3.2750      0.00000
     12       3.9445      0.00000

 k-point    63 :       0.1607    0.1607    0.0000
  band No.  band energies     occupation 
      1     -14.7863      2.00000
      2      -9.5394      2.00000
      3      -4.5196      2.00000
      4      -3.2679      2.00004
      5      -3.2101      2.00019
      6      -0.4617     -0.00000
      7       1.0798     -0.00000
      8       1.0938     -0.00000
      9       2.2696     -0.00000
     10       2.4439     -0.00000
     11       3.2139      0.00000
     12       3.8011      0.00000

 k-point    64 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -14.8666      2.00000
      2      -9.5485      2.00000
      3      -4.2921      2.00000
      4      -3.2955      2.00001
      5      -3.1303      2.00149
      6      -0.3504     -0.00000
      7       0.9488     -0.00000
      8       1.0029     -0.00000
      9       2.2179     -0.00000
     10       2.3703     -0.00000
     11       3.1606      0.00000
     12       3.7502      0.00000

 k-point    65 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.9384      2.00000
      2      -9.5606      2.00000
      3      -4.0584      2.00000
      4      -3.3235      2.00001
      5      -3.0526      2.00774
      6      -0.2532     -0.00000
      7       0.7936     -0.00000
      8       0.9240     -0.00000
      9       2.1623     -0.00000
     10       2.3072     -0.00000
     11       3.1139      0.00000
     12       3.6991      0.00000

 k-point    66 :       0.1071    0.1071    0.0000
  band No.  band energies     occupation 
      1     -15.0013      2.00000
      2      -9.5741      2.00000
      3      -3.8230      2.00000
      4      -3.3497      2.00000
      5      -2.9790      2.02595
      6      -0.1886     -0.00000
      7       0.6516     -0.00000
      8       0.8462     -0.00000
      9       2.1070     -0.00000
     10       2.2550     -0.00000
     11       3.0726      0.00000
     12       3.6513      0.00000

 k-point    67 :       0.0893    0.0893    0.0000
  band No.  band energies     occupation 
      1     -15.0551      2.00000
      2      -9.5877      2.00000
      3      -3.5936      2.00000
      4      -3.3705      2.00000
      5      -2.9114      2.05521
      6      -0.1855     -0.00000
      7       0.5565     -0.00000
      8       0.7725     -0.00000
      9       2.0564     -0.00000
     10       2.2120     -0.00000
     11       3.0364      0.00000
     12       3.6093      0.00000

 k-point    68 :       0.0714    0.0714    0.0000
  band No.  band energies     occupation 
      1     -15.0995      2.00000
      2      -9.6002      2.00000
      3      -3.4264      2.00000
      4      -3.3360      2.00000
      5      -2.8517      2.07076
      6      -0.2597     -0.00000
      7       0.5300     -0.00000
      8       0.7063     -0.00000
      9       2.0135     -0.00000
     10       2.1769     -0.00000
     11       3.0054      0.00000
     12       3.5743      0.00000

 k-point    69 :       0.0536    0.0536    0.0000
  band No.  band energies     occupation 
      1     -15.1343      2.00000
      2      -9.6109      2.00000
      3      -3.4240      2.00000
      4      -3.1537      2.00085
      5      -2.8018      2.03916
      6      -0.3837     -0.00000
      7       0.5520     -0.00000
      8       0.6511     -0.00000
      9       1.9795     -0.00000
     10       2.1492     -0.00000
     11       2.9801      0.00000
     12       3.5468      0.00000

 k-point    70 :       0.0357    0.0357    0.0000
  band No.  band energies     occupation 
      1     -15.1592      2.00000
      2      -9.6190      2.00000
      3      -3.4343      2.00000
      4      -2.9900      2.02217
      5      -2.7632      1.95825
      6      -0.5121     -0.00000
      7       0.5855     -0.00000
      8       0.6125     -0.00000
      9       1.9552     -0.00000
     10       2.1290     -0.00000
     11       2.9612      0.00000
     12       3.5271      0.00000

 k-point    71 :       0.0179    0.0179    0.0000
  band No.  band energies     occupation 
      1     -15.1742      2.00000
      2      -9.6241      2.00000
      3      -3.4414      2.00000
      4      -2.8804      2.06709
      5      -2.7368      1.86451
      6      -0.6076     -0.00000
      7       0.5791     -0.00000
      8       0.6220     -0.00000
      9       1.9406     -0.00000
     10       2.1167     -0.00000
     11       2.9495      0.00000
     12       3.5152      0.00000

 k-point    72 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1793      2.00000
      2      -9.6258      2.00000
      3      -3.4439      2.00000
      4      -2.8425      2.06935
      5      -2.7264      1.81802
      6      -0.6430     -0.00000
      7       0.5710     -0.00000
      8       0.6321     -0.00000
      9       1.9357     -0.00000
     10       2.1125     -0.00000
     11       2.9455      0.00000
     12       3.5112      0.00000

 k-point    73 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1793      2.00000
      2      -9.6258      2.00000
      3      -3.4439      2.00000
      4      -2.8425      2.06935
      5      -2.7264      1.81802
      6      -0.6430     -0.00000
      7       0.5710     -0.00000
      8       0.6321     -0.00000
      9       1.9357     -0.00000
     10       2.1125     -0.00000
     11       2.9455      0.00000
     12       3.5112      0.00000

 k-point    74 :       0.0208    0.0104    0.0000
  band No.  band energies     occupation 
      1     -15.1754      2.00000
      2      -9.6252      2.00000
      3      -3.4424      2.00000
      4      -2.8701      2.06954
      5      -2.7560      1.93614
      6      -0.6009     -0.00000
      7       0.5683     -0.00000
      8       0.6321     -0.00000
      9       1.9407     -0.00000
     10       2.1168     -0.00000
     11       2.9496      0.00000
     12       3.5153      0.00000

 k-point    75 :       0.0417    0.0208    0.0000
  band No.  band energies     occupation 
      1     -15.1638      2.00000
      2      -9.6238      2.00000
      3      -3.4382      2.00000
      4      -2.9745      2.02757
      5      -2.8115      2.05060
      6      -0.4883     -0.00000
      7       0.5455     -0.00000
      8       0.6494     -0.00000
      9       1.9555     -0.00000
     10       2.1294     -0.00000
     11       2.9615      0.00000
     12       3.5274      0.00000

 k-point    76 :       0.0625    0.0312    0.0000
  band No.  band energies     occupation 
      1     -15.1445      2.00000
      2      -9.6215      2.00000
      3      -3.4326      2.00000
      4      -3.1526      2.00087
      5      -2.8693      2.06970
      6      -0.3346     -0.00000
      7       0.4961     -0.00000
      8       0.6972     -0.00000
      9       1.9805     -0.00000
     10       2.1499     -0.00000
     11       2.9807      0.00000
     12       3.5476      0.00000

 k-point    77 :       0.0833    0.0417    0.0000
  band No.  band energies     occupation 
      1     -15.1175      2.00000
      2      -9.6190      2.00000
      3      -3.4424      2.00000
      4      -3.3548      2.00000
      5      -2.9387      2.04268
      6      -0.1701     -0.00000
      7       0.4300     -0.00000
      8       0.7748     -0.00000
      9       2.0159     -0.00000
     10       2.1778     -0.00000
     11       3.0064      0.00000
     12       3.5758      0.00000

 k-point    78 :       0.1042    0.0521    0.0000
  band No.  band energies     occupation 
      1     -15.0829      2.00000
      2      -9.6167      2.00000
      3      -3.6310      2.00000
      4      -3.3966      2.00000
      5      -3.0237      2.01298
      6      -0.0173     -0.00000
      7       0.3553     -0.00000
      8       0.8818     -0.00000
      9       2.0619     -0.00000
     10       2.2125     -0.00000
     11       3.0376      0.00000
     12       3.6117      0.00000

 k-point    79 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1     -15.0407      2.00000
      2      -9.6154      2.00000
      3      -3.8778      2.00000
      4      -3.3875      2.00000
      5      -3.1244      2.00171
      6       0.1122     -0.00000
      7       0.2780     -0.00000
      8       1.0131     -0.00000
      9       2.1182     -0.00000
     10       2.2537     -0.00000
     11       3.0735      0.00000
     12       3.6553      0.00000

 k-point    80 :       0.1458    0.0729    0.0000
  band No.  band energies     occupation 
      1     -14.9909      2.00000
      2      -9.6161      2.00000
      3      -4.1268      2.00000
      4      -3.3802      2.00000
      5      -3.2361      2.00009
      6       0.1981     -0.00000
      7       0.2221     -0.00000
      8       1.1567     -0.00000
      9       2.1838     -0.00000
     10       2.3011     -0.00000
     11       3.1131      0.00000
     12       3.7059      0.00000

 k-point    81 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.9337      2.00000
      2      -9.6199      2.00000
      3      -4.3703      2.00000
      4      -3.4167      2.00000
      5      -3.3187      2.00001
      6       0.1307     -0.00000
      7       0.3056     -0.00000
      8       1.2972     -0.00000
      9       2.2559     -0.00000
     10       2.3545     -0.00000
     11       3.1554      0.00000
     12       3.7627      0.00000

 k-point    82 :       0.1875    0.0937    0.0000
  band No.  band energies     occupation 
      1     -14.8691      2.00000
      2      -9.6281      2.00000
      3      -4.6034      2.00000
      4      -3.5451      2.00000
      5      -3.3238      2.00001
      6       0.0675     -0.00000
      7       0.3787     -0.00000
      8       1.4223     -0.00000
      9       2.3304     -0.00000
     10       2.4135     -0.00000
     11       3.1988      0.00000
     12       4.0306      0.00000

 k-point    83 :       0.2083    0.1042    0.0000
  band No.  band energies     occupation 
      1     -14.7972      2.00000
      2      -9.6422      2.00000
      3      -4.8224      2.00000
      4      -3.7011      2.00000
      5      -3.3152      2.00001
      6       0.0130     -0.00000
      7       0.4418     -0.00000
      8       1.5241     -0.00000
      9       2.4029     -0.00000
     10       2.4780     -0.00000
     11       3.2420      0.00000
     12       3.8957      0.00000

 k-point    84 :       0.2292    0.1146    0.0000
  band No.  band energies     occupation 
      1     -14.7182      2.00000
      2      -9.6640      2.00000
      3      -5.0241      2.00000
      4      -3.8693      2.00000
      5      -3.3077      2.00001
      6      -0.0316     -0.00000
      7       0.4962     -0.00000
      8       1.5990     -0.00000
      9       2.4717     -0.00000
     10       2.5474     -0.00000
     11       3.2828      0.00000
     12       4.0672      0.00000

 k-point    85 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.6321      2.00000
      2      -9.6949      2.00000
      3      -5.2058      2.00000
      4      -4.0457      2.00000
      5      -3.3045      2.00001
      6      -0.0657     -0.00000
      7       0.5411     -0.00000
      8       1.6464     -0.00000
      9       2.5388     -0.00000
     10       2.6212     -0.00000
     11       3.3213      0.00000
     12       4.0432      0.00000

 k-point    86 :       0.2708    0.1354    0.0000
  band No.  band energies     occupation 
      1     -14.5392      2.00000
      2      -9.7365      2.00000
      3      -5.3652      2.00000
      4      -4.2277      2.00000
      5      -3.3076      2.00001
      6      -0.0884     -0.00000
      7       0.5741     -0.00000
      8       1.6691     -0.00000
      9       2.6093     -0.00000
     10       2.6989     -0.00000
     11       3.3583      0.00000
     12       4.0612      0.00000

 k-point    87 :       0.2917    0.1458    0.0000
  band No.  band energies     occupation 
      1     -14.4397      2.00000
      2      -9.7903      2.00000
      3      -5.5003      2.00000
      4      -4.4131      2.00000
      5      -3.3186      2.00001
      6      -0.0991     -0.00000
      7       0.5911     -0.00000
      8       1.6735     -0.00000
      9       2.6877     -0.00000
     10       2.7798     -0.00000
     11       3.3983      0.00000
     12       4.1844      0.00000

 k-point    88 :       0.3125    0.1562    0.0000
  band No.  band energies     occupation 
      1     -14.3337      2.00000
      2      -9.8569      2.00000
      3      -5.6100      2.00000
      4      -4.5998      2.00000
      5      -3.3389      2.00000
      6      -0.0971     -0.00000
      7       0.5877     -0.00000
      8       1.6692     -0.00000
      9       2.7768     -0.00000
     10       2.8636      0.00000
     11       3.4460      0.00000
     12       4.2913      0.00000

 k-point    89 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.2216      2.00000
      2      -9.9370      2.00000
      3      -5.6936      2.00000
      4      -4.7862      2.00000
      5      -3.3693      2.00000
      6      -0.0816     -0.00000
      7       0.5598     -0.00000
      8       1.6662     -0.00000
      9       2.8772      0.00000
     10       2.9503      0.00000
     11       3.5058      0.00000
     12       4.5323      0.00000

 k-point    90 :       0.3542    0.1771    0.0000
  band No.  band energies     occupation 
      1     -14.1036      2.00000
      2     -10.0301      2.00000
      3      -5.7512      2.00000
      4      -4.9703      2.00000
      5      -3.4105      2.00000
      6      -0.0522     -0.00000
      7       0.5060     -0.00000
      8       1.6712     -0.00000
      9       2.9884      0.00000
     10       3.0405      0.00000
     11       3.5804      0.00000
     12       4.7499      0.00000

 k-point    91 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1     -13.9800      2.00000
      2     -10.1356      2.00000
      3      -5.7839      2.00000
      4      -5.1506      2.00000
      5      -3.4625      2.00000
      6      -0.0088     -0.00000
      7       0.4285     -0.00000
      8       1.6865     -0.00000
      9       3.1094      0.00000
     10       3.1357      0.00000
     11       3.6704      0.00000
     12       4.8192      0.00000

 k-point    92 :       0.3958    0.1979    0.0000
  band No.  band energies     occupation 
      1     -13.8513      2.00000
      2     -10.2521      2.00000
      3      -5.7935      2.00000
      4      -5.3254      2.00000
      5      -3.5250      2.00000
      6       0.0483     -0.00000
      7       0.3321     -0.00000
      8       1.7104     -0.00000
      9       3.2351      0.00000
     10       3.2415      0.00000
     11       3.7748      0.00000
     12       4.7891      0.00000

 k-point    93 :       0.4167    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.7180      2.00000
      2     -10.3779      2.00000
      3      -5.7833      2.00000
      4      -5.4920      2.00000
      5      -3.5973      2.00000
      6       0.1168     -0.00000
      7       0.2243     -0.00000
      8       1.7387     -0.00000
      9       3.3460      0.00000
     10       3.3782      0.00000
     11       3.8917      0.00000
     12       4.7226      0.00000

 k-point    94 :       0.4375    0.2187    0.0000
  band No.  band energies     occupation 
      1     -13.5805      2.00000
      2     -10.5113      2.00000
      3      -5.7664      2.00000
      4      -5.6382      2.00000
      5      -3.6783      2.00000
      6       0.0970     -0.00000
      7       0.2094     -0.00000
      8       1.7668     -0.00000
      9       3.4645      0.00000
     10       3.5235      0.00000
     11       4.0187      0.00000
     12       4.6543      0.00000

 k-point    95 :       0.4583    0.2292    0.0000
  band No.  band energies     occupation 
      1     -13.4394      2.00000
      2     -10.6504      2.00000
      3      -5.8368      2.00000
      4      -5.6712      2.00000
      5      -3.7666      2.00000
      6      -0.0225     -0.00000
      7       0.3025     -0.00000
      8       1.7900     -0.00000
      9       3.5928      0.00000
     10       3.6751      0.00000
     11       4.1523      0.00000
     12       4.6047      0.00000

 k-point    96 :       0.4792    0.2396    0.0000
  band No.  band energies     occupation 
      1     -13.2954      2.00000
      2     -10.7933      2.00000
      3      -5.9713      2.00000
      4      -5.6156      2.00000
      5      -3.8609      2.00000
      6      -0.1441     -0.00000
      7       0.4081     -0.00000
      8       1.8044     -0.00000
      9       3.7311      0.00000
     10       3.8317      0.00000
     11       4.2870      0.00000
     12       4.5803      0.00000

 k-point    97 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.1494      2.00000
      2     -10.9384      2.00000
      3      -6.1026      2.00000
      4      -5.5401      2.00000
      5      -3.9597      2.00000
      6      -0.2625     -0.00000
      7       0.5227     -0.00000
      8       1.8073     -0.00000
      9       3.8795      0.00000
     10       3.9913      0.00000
     11       4.4109      0.00000
     12       4.5858      0.00000

 k-point    98 :       0.5208    0.2604    0.0000
  band No.  band energies     occupation 
      1     -13.0021      2.00000
      2     -11.0840      2.00000
      3      -6.2236      2.00000
      4      -5.4528      2.00000
      5      -4.0615      2.00000
      6      -0.3750     -0.00000
      7       0.6444     -0.00000
      8       1.7969     -0.00000
      9       4.0374      0.00000
     10       4.1510      0.00000
     11       4.5007      0.00000
     12       4.6250      0.00000

 k-point    99 :       0.5417    0.2708    0.0000
  band No.  band energies     occupation 
      1     -12.8546      2.00000
      2     -11.2290      2.00000
      3      -6.3322      2.00000
      4      -5.3573      2.00000
      5      -4.1651      2.00000
      6      -0.4790     -0.00000
      7       0.7707     -0.00000
      8       1.7731     -0.00000
      9       4.2039      0.00000
     10       4.3067      0.00000
     11       4.5314      0.00000
     12       4.7003      0.00000

 k-point   100 :       0.5625    0.2812    0.0000
  band No.  band energies     occupation 
      1     -12.7080      2.00000
      2     -11.3722      2.00000
      3      -6.4271      2.00000
      4      -5.2564      2.00000
      5      -4.2690      2.00000
      6      -0.5724     -0.00000
      7       0.8992     -0.00000
      8       1.7367     -0.00000
      9       4.3758      0.00000
     10       4.4531      0.00000
     11       4.5129      0.00000
     12       4.8141      0.00000

 k-point   101 :       0.5833    0.2917    0.0000
  band No.  band energies     occupation 
      1     -12.5635      2.00000
      2     -11.5126      2.00000
      3      -6.5068      2.00000
      4      -5.1527      2.00000
      5      -4.3720      2.00000
      6      -0.6530     -0.00000
      7       1.0267     -0.00000
      8       1.6898     -0.00000
      9       4.4501      0.00000
     10       4.5539      0.00000
     11       4.6124      0.00000
     12       4.9628      0.00000

 k-point   102 :       0.6042    0.3021    0.0000
  band No.  band energies     occupation 
      1     -12.4224      2.00000
      2     -11.6492      2.00000
      3      -6.5703      2.00000
      4      -5.0488      2.00000
      5      -4.4728      2.00000
      6      -0.7188     -0.00000
      7       1.1494     -0.00000
      8       1.6345     -0.00000
      9       4.3987      0.00000
     10       4.7098      0.00000
     11       4.7808      0.00000
     12       5.1375      0.00000

 k-point   103 :       0.6250    0.3125    0.0000
  band No.  band energies     occupation 
      1     -12.2862      2.00000
      2     -11.7812      2.00000
      3      -6.6166      2.00000
      4      -4.9476      2.00000
      5      -4.5700      2.00000
      6      -0.7680     -0.00000
      7       1.2628     -0.00000
      8       1.5735     -0.00000
      9       4.3520      0.00000
     10       4.8541      0.00000
     11       4.9629      0.00000
     12       5.6042      0.00000

 k-point   104 :       0.6458    0.3229    0.0000
  band No.  band energies     occupation 
      1     -12.1569      2.00000
      2     -11.9074      2.00000
      3      -6.6446      2.00000
      4      -4.8536      2.00000
      5      -4.6604      2.00000
      6      -0.7989     -0.00000
      7       1.3612     -0.00000
      8       1.5096     -0.00000
      9       4.3199      0.00000
     10       4.9937      0.00000
     11       5.1236      0.00000
     12       5.6705      0.00000

 k-point   105 :       0.6667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.0568      2.00000
      2     -12.0064      2.00000
      3      -6.6538      2.00000
      4      -4.7951      2.00000
      5      -4.7170      2.00000
      6      -0.8100     -0.00000
      7       1.4255     -0.00000
      8       1.4578     -0.00000
      9       4.3082      0.00000
     10       5.1130      0.00000
     11       5.1495      0.00000
     12       5.5752      0.00000

 k-point   106 :       0.6667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.0568      2.00000
      2     -12.0064      2.00000
      3      -6.6538      2.00000
      4      -4.7951      2.00000
      5      -4.7170      2.00000
      6      -0.8100     -0.00000
      7       1.4255     -0.00000
      8       1.4578     -0.00000
      9       4.3082      0.00000
     10       5.1130      0.00000
     11       5.1495      0.00000
     12       5.5752      0.00000

 k-point   107 :       0.6556    0.3444    0.0000
  band No.  band energies     occupation 
      1     -12.1007      2.00000
      2     -11.8963      2.00000
      3      -6.6146      2.00000
      4      -4.7867      2.00000
      5      -4.6623      2.00000
      6      -0.8028     -0.00000
      7       1.3901     -0.00000
      8       1.4886     -0.00000
      9       4.3223      0.00000
     10       4.9226      0.00000
     11       5.2335      0.00000
     12       5.6398      0.00000

 k-point   108 :       0.6444    0.3556    0.0000
  band No.  band energies     occupation 
      1     -12.1834      2.00000
      2     -11.7501      2.00000
      3      -6.5537      2.00000
      4      -4.8378      2.00000
      5      -4.5498      2.00000
      6      -0.7725     -0.00000
      7       1.3285     -0.00000
      8       1.5115     -0.00000
      9       4.3649      0.00000
     10       4.6033      0.00000
     11       5.3060      0.00000
     12       5.7470      0.00000

 k-point   109 :       0.6333    0.3667    0.0000
  band No.  band energies     occupation 
      1     -12.2589      2.00000
      2     -11.6148      2.00000
      3      -6.4724      2.00000
      4      -4.8807      2.00000
      5      -4.4476      2.00000
      6      -0.7193     -0.00000
      7       1.2714     -0.00000
      8       1.4903     -0.00000
      9       4.2650      0.00000
     10       4.4516      0.00000
     11       5.3015      0.00000
     12       6.0326      0.00000

 k-point   110 :       0.6222    0.3778    0.0000
  band No.  band energies     occupation 
      1     -12.3273      2.00000
      2     -11.4916      2.00000
      3      -6.3733      2.00000
      4      -4.9125      2.00000
      5      -4.3580      2.00000
      6      -0.6443     -0.00000
      7       1.2210     -0.00000
      8       1.4190     -0.00000
      9       3.9634      0.00000
     10       4.5519      0.00000
     11       5.1951      0.00000
     12       5.2801      0.00000

 k-point   111 :       0.6111    0.3889    0.0000
  band No.  band energies     occupation 
      1     -12.3887      2.00000
      2     -11.3813      2.00000
      3      -6.2607      2.00000
      4      -4.9301      2.00000
      5      -4.2818      2.00000
      6      -0.5503     -0.00000
      7       1.1793     -0.00000
      8       1.2949     -0.00000
      9       3.6946      0.00000
     10       4.6745      0.00000
     11       5.1109      0.00000
     12       5.1896      0.00000

 k-point   112 :       0.6000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.4433      2.00000
      2     -11.2841      2.00000
      3      -6.1408      2.00000
      4      -4.9294      2.00000
      5      -4.2186      2.00000
      6      -0.4415     -0.00000
      7       1.1198     -0.00000
      8       1.1487     -0.00000
      9       3.4684      0.00000
     10       4.7926      0.00000
     11       5.0598      0.00000
     12       5.0852      0.00000

 k-point   113 :       0.5889    0.4111    0.0000
  band No.  band energies     occupation 
      1     -12.4913      2.00000
      2     -11.1997      2.00000
      3      -6.0220      2.00000
      4      -4.9051      2.00000
      5      -4.1677      2.00000
      6      -0.3239     -0.00000
      7       0.9012     -0.00000
      8       1.1319     -0.00000
      9       3.2855      0.00000
     10       4.8442      0.00000
     11       5.0087      0.00000
     12       5.0847      0.00000

 k-point   114 :       0.5778    0.4222    0.0000
  band No.  band energies     occupation 
      1     -12.5331      2.00000
      2     -11.1278      2.00000
      3      -5.9143      2.00000
      4      -4.8517      2.00000
      5      -4.1275      2.00000
      6      -0.2049     -0.00000
      7       0.6511     -0.00000
      8       1.1320     -0.00000
      9       3.1417      0.00000
     10       4.8194      0.00000
     11       4.9338      0.00000
     12       5.1738      0.00000

 k-point   115 :       0.5667    0.4333    0.0000
  band No.  band energies     occupation 
      1     -12.5688      2.00000
      2     -11.0676      2.00000
      3      -5.8259      2.00000
      4      -4.7660      2.00000
      5      -4.0967      2.00000
      6      -0.0928     -0.00000
      7       0.3842     -0.00000
      8       1.1515     -0.00000
      9       3.0306      0.00000
     10       4.7761      0.00000
     11       4.8629      0.00000
     12       5.2287      0.00000

 k-point   116 :       0.5556    0.4444    0.0000
  band No.  band energies     occupation 
      1     -12.5985      2.00000
      2     -11.0185      2.00000
      3      -5.7607      2.00000
      4      -4.6515      2.00000
      5      -4.0735      2.00000
      6       0.0037     -0.00000
      7       0.1163     -0.00000
      8       1.1912     -0.00000
      9       2.9458      0.00000
     10       4.7347      0.00000
     11       4.7929      0.00000
     12       5.1242      0.00000

 k-point   117 :       0.5444    0.4556    0.0000
  band No.  band energies     occupation 
      1     -12.6226      2.00000
      2     -10.9795      2.00000
      3      -5.7167      2.00000
      4      -4.5191      2.00000
      5      -4.0566      2.00000
      6      -0.1419     -0.00000
      7       0.0840     -0.00000
      8       1.2482     -0.00000
      9       2.8819      0.00000
     10       4.6988      0.00000
     11       4.7230      0.00000
     12       5.0327      0.00000

 k-point   118 :       0.5333    0.4667    0.0000
  band No.  band energies     occupation 
      1     -12.6412      2.00000
      2     -10.9499      2.00000
      3      -5.6890      2.00000
      4      -4.3854      2.00000
      5      -4.0446      2.00000
      6      -0.3682     -0.00000
      7       0.1402     -0.00000
      8       1.3139     -0.00000
      9       2.8354     -0.00000
     10       4.6547      0.00000
     11       4.6705      0.00000
     12       4.9858      0.00000

 k-point   119 :       0.5222    0.4778    0.0000
  band No.  band energies     occupation 
      1     -12.6544      2.00000
      2     -10.9293      2.00000
      3      -5.6727      2.00000
      4      -4.2695      2.00000
      5      -4.0366      2.00000
      6      -0.5487     -0.00000
      7       0.1773     -0.00000
      8       1.3758     -0.00000
      9       2.8037     -0.00000
     10       4.5938      0.00000
     11       4.6501      0.00000
     12       4.9501      0.00000

 k-point   120 :       0.5111    0.4889    0.0000
  band No.  band energies     occupation 
      1     -12.6623      2.00000
      2     -10.9171      2.00000
      3      -5.6643      2.00000
      4      -4.1902      2.00000
      5      -4.0317      2.00000
      6      -0.6663     -0.00000
      7       0.1979     -0.00000
      8       1.4202     -0.00000
      9       2.7853     -0.00000
     10       4.5507      0.00000
     11       4.6378      0.00000
     12       4.9289      0.00000

 k-point   121 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.6649      2.00000
      2     -10.9131      2.00000
      3      -5.6617      2.00000
      4      -4.1620      2.00000
      5      -4.0300      2.00000
      6      -0.7073     -0.00000
      7       0.2045     -0.00000
      8       1.4363     -0.00000
      9       2.7792     -0.00000
     10       4.5350      0.00000
     11       4.6336      0.00000
     12       4.9218      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
 40.681  -0.065   0.000   0.068  -0.006   0.000   0.001  -0.000
 -0.065   1.437   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.000   0.000   9.303   0.000   0.000   0.003  -0.000  -0.000
  0.068   0.002   0.000   9.296   0.002  -0.000   0.003  -0.000
 -0.006  -0.000   0.000   0.002   9.303  -0.000  -0.000   0.003
  0.000  -0.000   0.003  -0.000  -0.000   0.006   0.000   0.000
  0.001  -0.000  -0.000   0.003  -0.000   0.000   0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.003   0.000  -0.000   0.006
 -0.000   0.000  -0.001  -0.001   0.002  -0.000  -0.000   0.000
  0.000   0.000   0.007   0.000  -0.001   0.001   0.000  -0.000
 -0.006   0.000   0.000   0.011  -0.000  -0.000   0.001   0.000
  0.003  -0.000  -0.001  -0.001   0.007  -0.000  -0.000   0.001
  0.000  -0.000   0.002  -0.000  -0.001   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.885   0.067   0.000  -0.274   0.010   0.001   0.106  -0.021   0.010   0.000  -0.009   0.001  -0.000
  0.067   0.011  -0.000   0.067  -0.002   0.000  -0.053   0.001   0.001   0.000   0.000   0.001   0.000
  0.000  -0.000   0.973  -0.000   0.019  -0.657   0.001   0.045  -0.004   0.104  -0.000   0.019  -0.058
 -0.274   0.067  -0.000   1.113  -0.045   0.001  -0.673  -0.004   0.015  -0.000   0.027   0.011   0.000
  0.010  -0.002   0.019  -0.045   0.968   0.045  -0.006  -0.655  -0.057   0.019   0.011   0.103  -0.005
  0.001   0.000  -0.657   0.001   0.045   0.524  -0.001  -0.095  -0.003  -0.077   0.000  -0.002   0.040
  0.106  -0.053   0.001  -0.673  -0.006  -0.001   0.487   0.010  -0.009   0.000  -0.025  -0.006  -0.000
 -0.021   0.001   0.045  -0.004  -0.655  -0.095   0.010   0.523   0.039  -0.002  -0.008  -0.077  -0.002
  0.010   0.001  -0.004   0.015  -0.057  -0.003  -0.009   0.039   0.009  -0.001   0.001  -0.006  -0.001
  0.000   0.000   0.104  -0.000   0.019  -0.077   0.000  -0.002  -0.001   0.015   0.000   0.002  -0.006
 -0.009   0.000  -0.000   0.027   0.011   0.000  -0.025  -0.008   0.001   0.000   0.006   0.001  -0.000
  0.001   0.001   0.019   0.011   0.103  -0.002  -0.006  -0.077  -0.006   0.002   0.001   0.015  -0.001
 -0.000   0.000  -0.058   0.000  -0.005   0.040  -0.000  -0.002  -0.001  -0.006  -0.000  -0.001   0.009


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.203   1.167   0.031   2.400
    2        1.203   1.167   0.031   2.400
--------------------------------------------------
tot          2.405   2.334   0.062   4.800
 
    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time     54.1729: real time     54.2236
    FORNL :  cpu time      0.4937: real time      0.4989
    STRESS:  cpu time      1.4797: real time      1.4799
    FORCOR:  cpu time      0.1464: real time      0.1465
    OFIELD:  cpu time      0.0004: real time      0.0004

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81268    -0.81268    -0.81268
  Ewald     619.94769   619.97105  -827.76931     0.00000     0.00783    -0.00000
  Hartree   653.52880   653.53713  -642.51251    -0.40204    -0.00310     0.08377
  E(xc)     -30.53644   -30.55276   -30.86937    -0.06518    -0.00154     0.07765
  Local   -1429.04095 -1429.27882  1309.17920     0.33666     0.00661     1.22124
  n-local   155.55202   155.72042   158.30220     0.63781    -0.00856    -1.15096
  augment   -31.90121   -31.94709   -32.76462    -0.19603     0.00219     0.28772
  Kinetic    64.26791    64.25202    68.09433    -0.74268     0.02281    -1.05890
  Fock            NaN         NaN         NaN         NaN         NaN         NaN
  -------------------------------------------------------------------------------------
  Total           NaN         NaN         NaN         NaN         NaN         NaN
  in kB           NaN         NaN         NaN         NaN         NaN         NaN
  external pressure =         NaN kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      340.00
  volume of cell :      294.11
      direct lattice vectors                 reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.709E+00 -.207E-02 0.987E+02   0.141E-07 -.476E-02 -.107E+03   -.327E+00 -.353E-02 0.922E+01
   -.709E+00 0.201E-02 -.987E+02   -.141E-07 0.476E-02 0.107E+03   0.328E+00 0.402E-02 -.921E+01
 -----------------------------------------------------------------------------------------------
   -.116E-03 -.750E-04 -.650E-02   -.734E-15 0.160E-14 0.000E+00   0.461E-03 0.494E-03 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000              NaN           NaN           NaN
      4.12074      2.37881      1.64539              NaN           NaN           NaN
 -----------------------------------------------------------------------------------
    total drift:                                     NaN           NaN           NaN


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.14223317 eV

  energy  without entropy=      -10.14265469  energy(sigma->0) =      -10.14237368
 


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


    POTLOK:  cpu time      0.2195: real time      0.2195


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


     LOOP+:  cpu time   5758.2171: real time   5764.4447
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.203   1.167   0.031   2.400
    2        1.203   1.167   0.031   2.400
--------------------------------------------------
tot          2.405   2.334   0.062   4.800
 

 total amount of memory used by VASP MPI-rank0    44581. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        451. kBytes
   fftplans  :       1388. kBytes
   grid      :       1836. kBytes
   one-center:          8. kBytes
   HF        :         33. kBytes
   wavefun   :       9894. kBytes
   fock_wrk  :        971. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5770.629
                            User time (sec):     5767.208
                          System time (sec):        3.421
                         Elapsed time (sec):     5777.649
  
                   Maximum memory used (kb):      247304.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       142322
                          Major page faults:           10
                 Voluntary context switches:         1936
