 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.29  00:46:13
 running on  256 total cores
 distrk:  each k-point on  256 cores,    1 groups
 distr:  one band on NCORE=  16 cores,   16 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 16
   ISPIN = 1
   NELM = 100
   ICHARG = 2
   NSW = 0
   IBRION = -1
   ISMEAR = 0
   LCHARG = T
   LWAVE = F

 POTCAR:    PAW_PBE Sb 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.9515 eV,   11.0211 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  =  172.069; ENMIN  =  129.052 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.346    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   RDEPT  =    2.192    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -30298.2797   2.0000                                                             
     2  0  0.50     -4610.2252   2.0000                                                             
     2  1  1.50     -4138.3407   6.0000                                                             
     3  0  0.50      -903.8815   2.0000                                                             
     3  1  1.50      -750.1337   6.0000                                                             
     3  2  2.50      -515.7092  10.0000                                                             
     4  0  0.50      -148.8034   2.0000                                                             
     4  1  1.50      -101.7581   6.0000                                                             
     4  2  2.50       -33.5048  10.0000                                                             
     5  0  0.50       -12.8298   2.0000                                                             
     5  1  0.50        -4.8276   3.0000                                                             
     5  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -12.8297861     23  2.300                                                                 
     0     13.6058260     23  2.300                                                                 
     1     -4.8275512     23  2.300                                                                 
     1     -0.7245443     23  2.300                                                                 
     2     -4.0817478     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Sb 06Sep2000                  :
 energy of atom  1       EATOM= -149.9515
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Layer\(10)
  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

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Layer\(10)
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.564  0.002  0.619-  26 2.46  60 2.66  42 2.66  32 2.80  50 2.91  13 3.61  13 3.61
   2  0.808  0.252  0.608-  40 2.59  58 2.59  29 2.66  53 2.75  35 2.75  14 3.61  14 3.61
   3  0.184  0.270  0.423-  30 2.46  59 2.60  41 2.61  36 2.89  54 2.90  15 3.61  15 3.62
   4  0.535  0.250  0.499-  32 2.46  39 2.68  57 2.71  26 2.80  44 2.82  16 3.61  16 3.61
   5  0.895  0.002  0.709-  37 2.59  55 2.59  35 2.66  47 2.75  29 2.75  17 3.61  17 3.61
   6  0.278  0.017  0.517-  36 2.45  56 2.65  38 2.71  48 2.78  30 2.84  18 3.57  18 3.66
   7  0.426  0.252  0.639-  42 2.53  25 2.54  43 2.54  44 3.21  26 3.23  19 3.61  19 3.61
   8  0.716  0.002  0.711-  45 2.46  27 2.46  40 2.70  29 3.09  47 3.09  20 3.61  20 3.61
   9  0.090  0.014  0.516-  28 2.53  46 2.53  41 2.56  33 3.06  48 3.18  30 3.19  21 3.61  21 3.62

  10  0.677  0.002  0.479-  49 2.47  39 2.52  31 2.53  50 3.18  32 3.27  22 3.55  22 3.68
  11  0.987  0.252  0.607-  51 2.46  33 2.46  37 2.70  28 3.05  35 3.09  53 3.09  23 3.61  23 3.61

  12  0.377  0.270  0.426-  52 2.48  38 2.50  34 2.50  54 3.17  36 3.22  24 3.58  24 3.66
  13  0.564  0.502  0.619-  44 2.46  42 2.66  60 2.66  32 2.81  50 2.89   1 3.61   1 3.61
  14  0.808  0.752  0.608-  58 2.59  40 2.59  47 2.66  35 2.75  53 2.75   2 3.61   2 3.61
  15  0.190  0.771  0.421-  48 2.50  41 2.70  59 2.73  36 2.75  54 2.81   3 3.61   3 3.62
  16  0.537  0.750  0.497-  50 2.46  39 2.66  57 2.66  44 2.86  26 2.86   4 3.61   4 3.61
  17  0.895  0.502  0.709-  55 2.59  37 2.59  53 2.66  29 2.75  47 2.75   5 3.61   5 3.61
  18  0.280  0.523  0.517-  54 2.45  56 2.62  38 2.66  48 2.81  30 2.88   6 3.57   6 3.66
  19  0.426  0.752  0.639-  60 2.53  43 2.54  25 2.54  44 3.20  26 3.20   7 3.61   7 3.61
  20  0.716  0.502  0.711-  27 2.46  45 2.46  58 2.70  47 3.09  29 3.09   8 3.61   8 3.61
  21  0.089  0.514  0.514-  28 2.52  46 2.52  59 2.56  51 3.10  30 3.16  48 3.24   9 3.61   9 3.62

  22  0.676  0.493  0.479-  49 2.47  57 2.51  31 2.54  50 3.18  32 3.22  10 3.55  10 3.68
  23  0.987  0.752  0.607-  33 2.46  51 2.46  55 2.70  46 3.06  53 3.09  35 3.09  11 3.61  11 3.61

  24  0.379  0.776  0.419-  52 2.50  34 2.51  56 2.65  36 3.23  54 3.27  12 3.58  12 3.66
  25  0.402  0.002  0.699-   7 2.54  19 2.54
  26  0.489  0.999  0.563-   1 2.46   4 2.80  16 2.86  19 3.20   7 3.23
  27  0.651  0.252  0.698-  20 2.46   8 2.46
  28  0.022  0.262  0.502-  21 2.52   9 2.53  11 3.05
  29  0.814  0.252  0.703-   2 2.66  17 2.75   5 2.75   8 3.09  20 3.09
  30  0.192  0.270  0.511-   3 2.46   6 2.84  18 2.88  21 3.16   9 3.19
  31  0.711  0.247  0.423-  10 2.53  22 2.54
  32  0.609  0.251  0.555-   4 2.46   1 2.80  13 2.81  22 3.22  10 3.27
  33  0.052  0.002  0.619-  23 2.46  11 2.46   9 3.06
  34  0.445  0.024  0.434-  12 2.50  24 2.51
  35  0.889  0.002  0.614-   5 2.66  14 2.75   2 2.75  11 3.09  23 3.09
  36  0.272  0.018  0.430-   6 2.45  15 2.75   3 2.89  12 3.22  24 3.23
  37  0.968  0.252  0.701-   5 2.59  17 2.59  11 2.70
  38  0.356  0.270  0.513-  12 2.50  18 2.66   6 2.71
  39  0.586  0.005  0.444-  10 2.52  16 2.66   4 2.68
  40  0.735  0.002  0.616-   2 2.59  14 2.59   8 2.70
  41  0.111  0.018  0.427-   9 2.56   3 2.61  15 2.70
  42  0.518  0.252  0.675-   7 2.53  13 2.66   1 2.66
  43  0.402  0.502  0.699-  19 2.54   7 2.54
  44  0.489  0.504  0.564-  13 2.46   4 2.82  16 2.86  19 3.20   7 3.21
  45  0.651  0.752  0.698-   8 2.46  20 2.46
  46  0.022  0.766  0.502-  21 2.52   9 2.53  23 3.06
  47  0.814  0.752  0.703-  14 2.66   5 2.75  17 2.75  20 3.09   8 3.09
  48  0.194  0.768  0.510-  15 2.50   6 2.78  18 2.81   9 3.18  21 3.24
  49  0.711  0.746  0.429-  22 2.47  10 2.47
  50  0.613  0.750  0.552-  16 2.46  13 2.89   1 2.91  10 3.18  22 3.18
  51  0.052  0.502  0.619-  11 2.46  23 2.46  21 3.10
  52  0.444  0.520  0.428-  12 2.48  24 2.50
  53  0.889  0.502  0.614-  17 2.66   2 2.75  14 2.75  23 3.09  11 3.09
  54  0.274  0.518  0.429-  18 2.45  15 2.81   3 2.90  12 3.17  24 3.27
  55  0.968  0.752  0.701-  17 2.59   5 2.59  23 2.70
  56  0.355  0.770  0.511-  18 2.62  24 2.65   6 2.65
  57  0.585  0.498  0.443-  22 2.51  16 2.66   4 2.71
  58  0.735  0.502  0.616-  14 2.59   2 2.59  20 2.70
  59  0.110  0.519  0.425-  21 2.56   3 2.60  15 2.73
  60  0.518  0.752  0.675-  19 2.53   1 2.66  13 2.66
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     7.2255504572
 B/A-ratio  =     3.8751372876
 C/A-ratio  =     3.5158472165
 COS(beta)  =    -0.0001026263
  
  Lattice vectors:
  
 A1 = (  -0.0007415312,   7.2255504191,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  28.0000000000)
 A3 = (  25.4039314627,   0.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    5139.6069

  direct lattice vectors                    reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286

  position of ions in fractional coordinates (direct lattice)
     0.563820004  0.002100000  0.619189978
     0.807730019  0.252099991  0.608129978
     0.184244242  0.270116536  0.423011777
     0.534677073  0.250352717  0.499203400
     0.895420015  0.002100000  0.709079981
     0.277706094  0.016560667  0.517401455
     0.426389992  0.252099991  0.639190018
     0.715719998  0.002100000  0.710600019
     0.090402802  0.013844854  0.515949789
     0.676993470  0.001563680  0.479209699
     0.987429976  0.252099991  0.606599987
     0.376808836  0.270444040  0.425946530
     0.563820004  0.502099991  0.619189978
     0.807730019  0.752099991  0.608129978
     0.190297489  0.770936135  0.421179618
     0.537248993  0.750322034  0.496595847
     0.895420015  0.502099991  0.709079981
     0.279960576  0.522552898  0.516547742
     0.426389992  0.752099991  0.639190018
     0.715719998  0.502099991  0.710600019
     0.089231779  0.514359592  0.514074484
     0.675829196  0.492730937  0.479233145
     0.987429976  0.752099991  0.606599987
     0.378585073  0.775708030  0.418787937
     0.402139992  0.002100000  0.699289978
     0.489268034  0.999145269  0.563234573
     0.651329994  0.252099991  0.697820008
     0.021917951  0.261866120  0.502371840
     0.813979983  0.252099991  0.702880025
     0.192361436  0.269755969  0.510582877
     0.710986374  0.247087456  0.422865306
     0.609430333  0.251060848  0.554814200
     0.051820040  0.002100000  0.619390011
     0.445341326  0.024485099  0.434120742
     0.889169991  0.002100000  0.614329994
     0.272273372  0.017957314  0.429963904
     0.968119979  0.252099991  0.701479971
     0.356192725  0.270019708  0.513109732
     0.585753825  0.004963138  0.444091468
     0.735029995  0.002100000  0.615729988
     0.111020500  0.017992681  0.426561295
     0.517690003  0.252099991  0.675019979
     0.402139992  0.502099991  0.699289978
     0.488984721  0.503758984  0.563616289
     0.651329994  0.752099991  0.697820008
     0.021661529  0.765794688  0.501808964
     0.813979983  0.752099991  0.702880025
     0.194311839  0.768257721  0.510483947
     0.711101635  0.745844825  0.429414275
     0.612654352  0.750001516  0.551598394
     0.051820040  0.502099991  0.619390011
     0.444197514  0.519565840  0.427519814
     0.889169991  0.502099991  0.614329994
     0.273599858  0.517903128  0.429075118
     0.968119979  0.752099991  0.701479971
     0.354815897  0.770408032  0.510891364
     0.585438438  0.497568278  0.442847774
     0.735029995  0.502099991  0.615729988
     0.110393890  0.518930490  0.424676473
     0.517690003  0.752099991  0.675019979

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.039363986  0.000004040  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.046132587  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.035714286     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.039363986  0.046132587  0.035714286

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.046133  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    208
   number of dos      NEDOS =    301   number of ions     NIONS =     60
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = 840000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9269
   dimension x,y,z NGX =   140 NGY =   40 NGZ =  150
   dimension x,y,z NGXF=   280 NGYF=   80 NGZF=  300
   support grid    NGXF=   280 NGYF=   80 NGZF=  300
   ions per type =              24  36
   NGX,Y,Z   is equivalent  to a cutoff of   9.16,  9.20,  8.91 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.32, 18.41, 17.81 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Layer\(10)                              

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  43.94 12.50 48.43*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   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  =      0    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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.147E-25a.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 32.07
  Ionic Valenz
   ZVAL   =   5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     336.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      85.66       578.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.659495  1.246264  5.917626  0.434933
  Thomas-Fermi vector in A             =   1.731648
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :     5139.61
      direct lattice vectors                 reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.04613259  0.00000000       0.667
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.33333333  0.00000000       0.667
 
 position of ions in fractional coordinates (direct lattice) 
   0.56382000  0.00210000  0.61918998
   0.80773002  0.25209999  0.60812998
   0.18424424  0.27011654  0.42301178
   0.53467707  0.25035272  0.49920340
   0.89542001  0.00210000  0.70907998
   0.27770609  0.01656067  0.51740146
   0.42638999  0.25209999  0.63919002
   0.71572000  0.00210000  0.71060002
   0.09040280  0.01384485  0.51594979
   0.67699347  0.00156368  0.47920970
   0.98742998  0.25209999  0.60659999
   0.37680884  0.27044404  0.42594653
   0.56382000  0.50209999  0.61918998
   0.80773002  0.75209999  0.60812998
   0.19029749  0.77093614  0.42117962
   0.53724899  0.75032203  0.49659585
   0.89542001  0.50209999  0.70907998
   0.27996058  0.52255290  0.51654774
   0.42638999  0.75209999  0.63919002
   0.71572000  0.50209999  0.71060002
   0.08923178  0.51435959  0.51407448
   0.67582920  0.49273094  0.47923314
   0.98742998  0.75209999  0.60659999
   0.37858507  0.77570803  0.41878794
   0.40213999  0.00210000  0.69928998
   0.48926803  0.99914527  0.56323457
   0.65132999  0.25209999  0.69782001
   0.02191795  0.26186612  0.50237184
   0.81397998  0.25209999  0.70288002
   0.19236144  0.26975597  0.51058288
   0.71098637  0.24708746  0.42286531
   0.60943033  0.25106085  0.55481420
   0.05182004  0.00210000  0.61939001
   0.44534133  0.02448510  0.43412074
   0.88916999  0.00210000  0.61432999
   0.27227337  0.01795731  0.42996390
   0.96811998  0.25209999  0.70147997
   0.35619273  0.27001971  0.51310973
   0.58575382  0.00496314  0.44409147
   0.73502999  0.00210000  0.61572999
   0.11102050  0.01799268  0.42656130
   0.51769000  0.25209999  0.67501998
   0.40213999  0.50209999  0.69928998
   0.48898472  0.50375898  0.56361629
   0.65132999  0.75209999  0.69782001
   0.02166153  0.76579469  0.50180896
   0.81397998  0.75209999  0.70288002
   0.19431184  0.76825772  0.51048395
   0.71110164  0.74584482  0.42941427
   0.61265435  0.75000152  0.55159839
   0.05182004  0.50209999  0.61939001
   0.44419751  0.51956584  0.42751981
   0.88916999  0.50209999  0.61432999
   0.27359986  0.51790313  0.42907512
   0.96811998  0.75209999  0.70147997
   0.35481590  0.77040803  0.51089136
   0.58543844  0.49756828  0.44284777
   0.73502999  0.50209999  0.61572999
   0.11039389  0.51893049  0.42467647
   0.51769000  0.75209999  0.67501998
 
 position of ions in cartesian coordinates  (Angst):
  14.32324318  0.01517366 17.33731938
  20.51933110  1.82156120 17.02763938
   4.68032780  1.95174065 11.84432976
  13.58271406  1.80893618 13.97769521
  22.74718713  0.01517366 19.85423947
   7.05481429  0.11965993 14.48724074
  10.83179519  1.82156120 17.89732050
  18.18210022  0.01517366 19.89680053
   2.29657633  0.10003669 14.44659410
  17.19829454  0.01129845 13.41787157
  25.08441649  1.82156120 16.98479964
   9.57222530  1.95410705 11.92650285
  14.32287242  3.62794880 17.33731938
  20.51896034  5.43433641 17.02763938
   4.83373270  5.57043791 11.79302929
  13.64768021  5.42148969 13.90468372
  22.74681637  3.62794880 19.85423947
   7.11171181  3.77573231 14.46333677
  10.83142443  5.43433641 17.89732050
  18.18172945  3.62794880 19.89680053
   2.26645659  3.71653117 14.39408555
  17.16835319  3.56025223 13.41852806
  25.08404573  5.43433641 16.98479964
   9.61697405  5.60491748 11.72606225
  10.21593524  0.01517366 19.58011938
  12.42859070  7.21937452 15.77056805
  16.54615559  1.82156120 19.53896022
   0.55660794  1.89212685 14.06641152
  20.67810476  1.82156120 19.68064070
   4.88653670  1.94913535 14.29632057
  18.06166588  1.78534287 11.84022856
  15.48174023  1.81405282 15.53479761
   1.31643119  0.01517366 17.34292031
  11.31340236  0.17691831 12.15538078
  22.58841195  0.01517366 17.20123983
   6.91680076  0.12975148 12.03898932
  24.59386665  1.82156120 19.64143919
   9.04849535  1.95104101 14.36707250
  14.88044634  0.03586140 12.43456112
  18.67265006  0.01517366 17.24043966
   2.82034383  0.13000702 11.94371626
  13.15117442  1.82156120 18.90055941
  10.21556447  3.62794880 19.58011938
  12.42176078  3.63993594 15.78125608
  16.54578482  5.43433641 19.53896022
   0.54972013  5.53328813 14.05065099
  20.67773399  5.43433641 19.68064070
   4.93571495  5.55108490 14.29355050
  18.06422414  5.38913939 12.02359970
  15.56327302  5.41917377 15.44475504
   1.31606042  3.62794880 17.34292031
  11.28397793  3.75414917 11.97055478
  22.58804119  3.62794880 17.20123983
   6.95012800  3.74213517 12.01410331
  24.59349589  5.43433641 19.64143919
   9.01314745  5.56662208 14.30495821
  14.87206899  3.59520468 12.39973767
  18.67227929  3.62794880 17.24043966
   2.80405401  3.74955842 11.89094124
  13.15080365  5.43433641 18.90055941
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  111519
 k-point   2 :   0.0000 0.3333 0.0000  plane waves:  111361

 maximum and minimum number of plane-waves per node :      7068     6909

 maximum number of plane-waves:    111519
 maximum index in each direction: 
   IXMAX=   43   IYMAX=   12   IZMAX=   48
   IXMIN=  -43   IYMIN=  -12   IZMIN=  -48


 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)


 total amount of memory used by VASP MPI-rank0    50574. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9598. kBytes
   fftplans  :       3157. kBytes
   grid      :       4866. kBytes
   one-center:         32. kBytes
   wavefun   :       2921. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 87   NGY = 25   NGZ = 97
  (NGX  =280   NGY  = 80   NGZ  =300)
  gives a total of 210975 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     336.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          476 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.103
 Maximum number of real-space cells 2x 6x 2
 Maximum number of reciprocal cells 4x 1x 4

    FEWALD:  cpu time      0.0089: real time      0.0093


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


    POTLOK:  cpu time      0.4135: real time      0.4337
    SETDIJ:  cpu time      0.0133: real time      0.0167
     EDDAV:  cpu time      2.0963: real time      2.1690
       DOS:  cpu time      0.0086: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      2.5317: real time      2.6313

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2663766E+04  (-0.9573146E+04)
 number of electron     336.0000000 magnetization 
 augmentation part      336.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61317.23615267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -670.10554623
  PAW double counting   =     11757.73603400   -10347.94027935
  entropy T*S    EENTRO =        -0.63232696
  eigenvalues    EBANDS =        79.23920512
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2663.76566842 eV

  energy without entropy =     2664.39799539  energy(sigma->0) =     2664.08183191


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




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


     EDDAV:  cpu time      2.7535: real time      2.7808
       DOS:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      2.7600: real time      2.7873

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2384360E+04  (-0.2314221E+04)
 number of electron     336.0000000 magnetization 
 augmentation part      336.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61317.23615267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -670.10554623
  PAW double counting   =     11757.73603400   -10347.94027935
  entropy T*S    EENTRO =        -0.09414604
  eigenvalues    EBANDS =     -2305.65861987
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       279.40602435 eV

  energy without entropy =      279.50017039  energy(sigma->0) =      279.45309737


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




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


     EDDAV:  cpu time      2.3086: real time      2.3163
       DOS:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      2.3133: real time      2.3209

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5172478E+03  (-0.5093335E+03)
 number of electron     336.0000000 magnetization 
 augmentation part      336.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61317.23615267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -670.10554623
  PAW double counting   =     11757.73603400   -10347.94027935
  entropy T*S    EENTRO =        -0.00001287
  eigenvalues    EBANDS =     -2823.00053962
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.84176223 eV

  energy without entropy =     -237.84174936  energy(sigma->0) =     -237.84175579


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




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


     EDDAV:  cpu time      2.6919: real time      2.7029
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      2.6974: real time      2.7084

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3387465E+02  (-0.3364260E+02)
 number of electron     336.0000000 magnetization 
 augmentation part      336.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61317.23615267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -670.10554623
  PAW double counting   =     11757.73603400   -10347.94027935
  entropy T*S    EENTRO =        -0.00000267
  eigenvalues    EBANDS =     -2856.87520017
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -271.71641258 eV

  energy without entropy =     -271.71640991  energy(sigma->0) =     -271.71641124


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




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


     EDDAV:  cpu time      2.9207: real time      2.9371
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.1179: real time      0.1232
    MIXING:  cpu time      0.0048: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      3.0476: real time      3.0736

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.9886303E+00  (-0.9861948E+00)
 number of electron     336.0000043 magnetization 
 augmentation part      -49.8131019 magnetization 

 Broyden mixing:
  rms(total) = 0.36840E+01    rms(broyden)= 0.36840E+01
  rms(prec ) = 0.37625E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61317.23615267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -670.10554623
  PAW double counting   =     11757.73603400   -10347.94027935
  entropy T*S    EENTRO =        -0.00000255
  eigenvalues    EBANDS =     -2857.86383062
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -272.70504291 eV

  energy without entropy =     -272.70504036  energy(sigma->0) =     -272.70504163


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




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


    POTLOK:  cpu time      0.3733: real time      0.4096
    SETDIJ:  cpu time      0.0106: real time      0.0247
     EDDAV:  cpu time      2.3889: real time      2.3950
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.1228: real time      0.1234
    MIXING:  cpu time      0.0039: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      2.9047: real time      2.9670

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1460119E+02  (-0.3885210E+01)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.2130267 magnetization 

 Broyden mixing:
  rms(total) = 0.27539E+01    rms(broyden)= 0.27539E+01
  rms(prec ) = 0.27624E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0481
  2.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61440.24692532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -659.60319061
  PAW double counting   =     16344.89490426   -14939.04889781
  entropy T*S    EENTRO =        -0.00509898
  eigenvalues    EBANDS =     -2726.79937713
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -258.10385106 eV

  energy without entropy =     -258.09875208  energy(sigma->0) =     -258.10130157


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




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


    POTLOK:  cpu time      0.3790: real time      0.3893
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time      2.5427: real time      2.5443
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.1217: real time      0.1218
    MIXING:  cpu time      0.0041: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      3.0592: real time      3.0731

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3288293E-02  (-0.1119631E+01)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3073264 magnetization 

 Broyden mixing:
  rms(total) = 0.68540E+00    rms(broyden)= 0.68539E+00
  rms(prec ) = 0.69342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5272
  1.1264  1.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61506.88892187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.78832704
  PAW double counting   =     24235.85529159   -22831.26916579
  entropy T*S    EENTRO =        -0.04452051
  eigenvalues    EBANDS =     -2663.67623027
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -258.10713935 eV

  energy without entropy =     -258.06261884  energy(sigma->0) =     -258.08487910


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




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


    POTLOK:  cpu time      0.4242: real time      0.4310
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time      2.4425: real time      2.4431
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.1888: real time      0.1888
    MIXING:  cpu time      0.0040: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.0727: real time      3.0811

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1748962E+00  (-0.1427048E+00)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3760798 magnetization 

 Broyden mixing:
  rms(total) = 0.36659E+00    rms(broyden)= 0.36659E+00
  rms(prec ) = 0.37109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5294
  2.3971  1.0956  1.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61503.21751101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -655.39648663
  PAW double counting   =     25576.05162908   -24171.41665698
  entropy T*S    EENTRO =        -0.03473781
  eigenvalues    EBANDS =     -2666.62321432
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.93224314 eV

  energy without entropy =     -257.89750533  energy(sigma->0) =     -257.91487424


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




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


    POTLOK:  cpu time      0.3970: real time      0.4057
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time      2.5197: real time      2.5206
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      0.1622: real time      0.1622
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      3.1083: real time      3.1180

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3503238E-01  (-0.2295340E-01)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3564987 magnetization 

 Broyden mixing:
  rms(total) = 0.10550E+00    rms(broyden)= 0.10550E+00
  rms(prec ) = 0.10948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4398
  2.2526  1.1040  1.2012  1.2012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61514.61678163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.81688666
  PAW double counting   =     26643.48469975   -25239.12143942
  entropy T*S    EENTRO =        -0.04733884
  eigenvalues    EBANDS =     -2655.48419849
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.89721076 eV

  energy without entropy =     -257.84987192  energy(sigma->0) =     -257.87354134


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




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


    POTLOK:  cpu time      0.4305: real time      0.4411
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time      2.4122: real time      2.4128
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.1328: real time      0.1328
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.9927: real time      3.0039

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1420272E-02  (-0.4124430E-02)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3494896 magnetization 

 Broyden mixing:
  rms(total) = 0.57720E-01    rms(broyden)= 0.57720E-01
  rms(prec ) = 0.61658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3972
  2.3183  1.4325  1.1629  1.1629  0.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61519.94035447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.66333946
  PAW double counting   =     26473.72273202   -25069.38252315
  entropy T*S    EENTRO =        -0.05015942
  eigenvalues    EBANDS =     -2650.28688055
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.89579049 eV

  energy without entropy =     -257.84563108  energy(sigma->0) =     -257.87071078


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




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


    POTLOK:  cpu time      0.3901: real time      0.4024
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time      2.3956: real time      2.3962
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.1296: real time      0.1296
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.9320: real time      2.9451

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1245322E-02  (-0.7273209E-03)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3451230 magnetization 

 Broyden mixing:
  rms(total) = 0.26276E-01    rms(broyden)= 0.26276E-01
  rms(prec ) = 0.30669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4211
  2.1418  2.1418  1.1200  1.1200  0.9289  1.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61525.14269035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.55072915
  PAW double counting   =     26480.77583943   -25076.44810380
  entropy T*S    EENTRO =        -0.05186373
  eigenvalues    EBANDS =     -2645.18173211
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.89454517 eV

  energy without entropy =     -257.84268144  energy(sigma->0) =     -257.86861331


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




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


    POTLOK:  cpu time      0.4577: real time      0.4681
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time      2.4068: real time      2.4074
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.1176: real time      0.1176
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      2.9992: real time      3.0103

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1136902E-02  (-0.2453125E-03)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3412355 magnetization 

 Broyden mixing:
  rms(total) = 0.13528E-01    rms(broyden)= 0.13528E-01
  rms(prec ) = 0.17839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5119
  2.5365  2.5365  0.8786  1.1952  1.1952  1.1206  1.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61528.89558612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.49344800
  PAW double counting   =     26427.00045681   -25022.66706128
  entropy T*S    EENTRO =        -0.05360593
  eigenvalues    EBANDS =     -2641.49117209
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.89568207 eV

  energy without entropy =     -257.84207614  energy(sigma->0) =     -257.86887911


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




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


    POTLOK:  cpu time      0.4116: real time      0.4236
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time      2.3850: real time      2.3877
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.1208: real time      0.1208
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      2.9344: real time      2.9492

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2938435E-02  (-0.2345131E-03)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3377753 magnetization 

 Broyden mixing:
  rms(total) = 0.78319E-02    rms(broyden)= 0.78319E-02
  rms(prec ) = 0.10605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5019
  2.5976  2.5976  1.3976  1.3976  1.0890  1.0890  0.8446  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61533.56671861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.43063813
  PAW double counting   =     26376.86294781   -24972.51348441
  entropy T*S    EENTRO =        -0.05538525
  eigenvalues    EBANDS =     -2636.90007644
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.89862051 eV

  energy without entropy =     -257.84323526  energy(sigma->0) =     -257.87092788


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




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


    POTLOK:  cpu time      0.4372: real time      0.4458
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time      2.4433: real time      2.4440
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.1761: real time      0.1761
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      3.0752: real time      3.0844

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2348199E-02  (-0.9785404E-04)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3362363 magnetization 

 Broyden mixing:
  rms(total) = 0.57433E-02    rms(broyden)= 0.57433E-02
  rms(prec ) = 0.76993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4916
  2.7832  2.7832  1.7336  1.1172  1.1172  1.1964  1.0000  0.8470  0.8470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61535.94229034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.39772758
  PAW double counting   =     26387.26635708   -24982.91143576
  entropy T*S    EENTRO =        -0.05619050
  eigenvalues    EBANDS =     -2634.56441613
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90096871 eV

  energy without entropy =     -257.84477821  energy(sigma->0) =     -257.87287346


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




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


    POTLOK:  cpu time      0.4000: real time      0.4102
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time      2.3837: real time      2.3845
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      2.9140: real time      2.9249

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2211836E-02  (-0.2959768E-04)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3355167 magnetization 

 Broyden mixing:
  rms(total) = 0.30912E-02    rms(broyden)= 0.30912E-02
  rms(prec ) = 0.47310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5587
  3.6382  2.4139  2.0208  1.2854  1.1822  1.1822  1.0532  1.0532  0.8631  0.8950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61537.94239286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.37770124
  PAW double counting   =     26380.23311100   -24975.87117121
  entropy T*S    EENTRO =        -0.05654671
  eigenvalues    EBANDS =     -2632.59321406
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90318054 eV

  energy without entropy =     -257.84663384  energy(sigma->0) =     -257.87490719


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




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


    POTLOK:  cpu time      0.3799: real time      0.3879
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      2.1889: real time      2.1989
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.1464: real time      0.1469
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      2.7436: real time      2.7621

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1974821E-02  (-0.2301841E-04)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3348326 magnetization 

 Broyden mixing:
  rms(total) = 0.20554E-02    rms(broyden)= 0.20554E-02
  rms(prec ) = 0.31326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6212
  4.0183  2.5002  2.5002  1.6122  1.1038  1.1038  1.1121  1.1121  0.9829  0.9829
  0.8051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61539.63205501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.36355997
  PAW double counting   =     26382.59479743   -24978.22900785
  entropy T*S    EENTRO =        -0.05674028
  eigenvalues    EBANDS =     -2630.92332421
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90515536 eV

  energy without entropy =     -257.84841509  energy(sigma->0) =     -257.87678522


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




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


    POTLOK:  cpu time      0.4468: real time      0.4541
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time      2.2601: real time      2.2662
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.1246: real time      0.1246
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      2.8496: real time      2.8630

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2123946E-02  (-0.2766048E-04)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3345143 magnetization 

 Broyden mixing:
  rms(total) = 0.16012E-02    rms(broyden)= 0.16012E-02
  rms(prec ) = 0.20255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7266
  5.2255  2.5792  2.5792  2.0157  1.1671  1.1671  1.0665  1.0665  1.1130  1.0059
  0.8666  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61541.17949271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35920838
  PAW double counting   =     26386.03712152   -24981.66910353
  entropy T*S    EENTRO =        -0.05671418
  eigenvalues    EBANDS =     -2629.38461656
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90727931 eV

  energy without entropy =     -257.85056513  energy(sigma->0) =     -257.87892222


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




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


    POTLOK:  cpu time      0.3793: real time      0.3902
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time      2.2177: real time      2.2281
       DOS:  cpu time      0.0204: real time      0.0204
    CHARGE:  cpu time      0.1276: real time      0.1276
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      2.7570: real time      2.7784

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.7979461E-03  (-0.8382903E-05)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343020 magnetization 

 Broyden mixing:
  rms(total) = 0.10471E-02    rms(broyden)= 0.10471E-02
  rms(prec ) = 0.13077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7239
  5.2992  2.7279  2.7279  2.1067  1.2956  1.2956  1.0971  1.0971  1.1878  0.8626
  0.8626  0.9253  0.9253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61541.95567355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35774603
  PAW double counting   =     26385.02547087   -24980.65737423
  entropy T*S    EENTRO =        -0.05673971
  eigenvalues    EBANDS =     -2628.61074913
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90807726 eV

  energy without entropy =     -257.85133754  energy(sigma->0) =     -257.87970740


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




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


    POTLOK:  cpu time      0.3819: real time      0.3914
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time      2.0255: real time      2.0275
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      2.5463: real time      2.5579

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.4302077E-03  (-0.2053177E-05)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343322 magnetization 

 Broyden mixing:
  rms(total) = 0.62638E-03    rms(broyden)= 0.62638E-03
  rms(prec ) = 0.81798E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8138
  6.3151  3.2297  2.4082  2.0442  2.0442  1.1399  1.1399  1.2155  1.2155  1.0104
  1.0104  0.9000  0.8600  0.8600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.23776808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35957816
  PAW double counting   =     26385.38630502   -24981.01895419
  entropy T*S    EENTRO =        -0.05670969
  eigenvalues    EBANDS =     -2628.32653689
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90850746 eV

  energy without entropy =     -257.85179777  energy(sigma->0) =     -257.88015262


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




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


    POTLOK:  cpu time      0.4172: real time      0.4284
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time      1.8833: real time      1.8839
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.1297: real time      0.1297
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      2.4479: real time      2.4596

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.2549157E-03  (-0.1326197E-05)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343004 magnetization 

 Broyden mixing:
  rms(total) = 0.37156E-03    rms(broyden)= 0.37156E-03
  rms(prec ) = 0.50961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8604
  6.7575  3.4995  2.6051  2.6051  1.8725  1.2811  1.2811  1.1012  1.1012  1.1519
  0.9963  0.9963  0.9081  0.8745  0.8745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.49322228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35961613
  PAW double counting   =     26384.38660007   -24980.01907611
  entropy T*S    EENTRO =        -0.05669547
  eigenvalues    EBANDS =     -2628.07148698
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90876238 eV

  energy without entropy =     -257.85206691  energy(sigma->0) =     -257.88041464


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




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


    POTLOK:  cpu time      0.3869: real time      0.3968
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time      1.8600: real time      1.8620
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.1271: real time      0.1271
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      2.4012: real time      2.4131

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1976109E-03  (-0.7541959E-06)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3342967 magnetization 

 Broyden mixing:
  rms(total) = 0.36698E-03    rms(broyden)= 0.36698E-03
  rms(prec ) = 0.41857E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9153
  7.3152  4.0506  2.5858  2.5858  1.8493  1.8493  1.2783  1.2783  1.1324  1.1324
  1.0224  1.0224  0.8962  0.8962  0.8751  0.8751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.63748819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35993602
  PAW double counting   =     26383.28090833   -24978.91339865
  entropy T*S    EENTRO =        -0.05669121
  eigenvalues    EBANDS =     -2627.92708878
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90895999 eV

  energy without entropy =     -257.85226878  energy(sigma->0) =     -257.88061439


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




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


    POTLOK:  cpu time      0.3743: real time      0.3851
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time      1.7798: real time      1.7805
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.0067: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time      2.3009: real time      2.3124

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.7837725E-04  (-0.3207290E-06)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343106 magnetization 

 Broyden mixing:
  rms(total) = 0.17663E-03    rms(broyden)= 0.17663E-03
  rms(prec ) = 0.21753E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9509
  7.6380  4.3294  2.7443  2.7443  2.1148  2.1148  1.2049  1.2049  1.1152  1.1152
  1.1298  1.1298  0.9783  0.9783  0.8844  0.8691  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.69606234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35991220
  PAW double counting   =     26383.96630974   -24979.59874884
  entropy T*S    EENTRO =        -0.05667739
  eigenvalues    EBANDS =     -2627.86868186
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90903837 eV

  energy without entropy =     -257.85236097  energy(sigma->0) =     -257.88069967


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




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


    POTLOK:  cpu time      0.3990: real time      0.4089
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time      1.7652: real time      1.7655
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.1407: real time      0.1409
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      2.3255: real time      2.3360

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.6020505E-04  (-0.1575319E-06)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343084 magnetization 

 Broyden mixing:
  rms(total) = 0.15939E-03    rms(broyden)= 0.15939E-03
  rms(prec ) = 0.17489E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9781
  7.9002  4.7987  3.1053  2.5055  2.0991  1.7861  1.7861  1.3774  1.1294  1.1294
  1.2016  1.2016  1.0224  1.0224  0.8928  0.8928  0.8774  0.8774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.72141414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35974833
  PAW double counting   =     26384.03896039   -24979.67123090
  entropy T*S    EENTRO =        -0.05668338
  eigenvalues    EBANDS =     -2627.84371674
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90909857 eV

  energy without entropy =     -257.85241519  energy(sigma->0) =     -257.88075688


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




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


    POTLOK:  cpu time      0.3766: real time      0.3852
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time      1.7181: real time      1.7325
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.1199: real time      0.1202
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      2.2330: real time      2.2565

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2441080E-04  (-0.5746240E-07)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343110 magnetization 

 Broyden mixing:
  rms(total) = 0.75331E-04    rms(broyden)= 0.75331E-04
  rms(prec ) = 0.88160E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0081
  8.1549  5.2451  3.1394  2.4979  2.4979  2.0898  2.0898  1.1539  1.1539  1.1224
  1.1224  1.1682  1.1682  1.0032  1.0032  0.8687  0.8687  0.9030  0.9030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.72903739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.35990144
  PAW double counting   =     26384.05601607   -24979.68834776
  entropy T*S    EENTRO =        -0.05668839
  eigenvalues    EBANDS =     -2627.83589861
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90912298 eV

  energy without entropy =     -257.85243460  energy(sigma->0) =     -257.88077879


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




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


    POTLOK:  cpu time      0.3801: real time      0.3872
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time      1.7367: real time      1.7370
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.1299: real time      0.1299
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      2.2660: real time      2.2735

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1708947E-04  (-0.3278170E-07)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343138 magnetization 

 Broyden mixing:
  rms(total) = 0.57314E-04    rms(broyden)= 0.57313E-04
  rms(prec ) = 0.63607E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0229
  8.4750  5.6814  3.1827  2.7178  2.4397  1.9164  1.9164  1.4328  1.4328  1.1228
  1.1228  1.2421  1.2421  1.0215  1.0215  0.9057  0.9057  0.9184  0.8806  0.8806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.72945918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.36003397
  PAW double counting   =     26384.16863720   -24979.80099000
  entropy T*S    EENTRO =        -0.05669016
  eigenvalues    EBANDS =     -2627.83533849
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90914007 eV

  energy without entropy =     -257.85244992  energy(sigma->0) =     -257.88079500


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




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


    POTLOK:  cpu time      0.4838: real time      0.4937
    SETDIJ:  cpu time      0.0092: real time      0.0094
     EDDAV:  cpu time      1.6465: real time      1.6483
       DOS:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      2.1465: real time      2.1582

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6468890E-05  (-0.1208730E-07)
 number of electron     336.0000042 magnetization 
 augmentation part      -49.3343138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.50586232
  Ewald energy   TEWEN  =     49557.86837353
  -Hartree energ DENC   =    -61542.72981354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -654.36003241
  PAW double counting   =     26384.11434321   -24979.74668226
  entropy T*S    EENTRO =        -0.05668962
  eigenvalues    EBANDS =     -2627.83500646
  atomic energy  EATOM  =     13564.33049868
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.90914654 eV

  energy without entropy =     -257.85245692  energy(sigma->0) =     -257.88080173


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.9336       2 -95.3712       3 -95.6815       4 -95.0240       5 -95.3592
       6 -95.8288       7 -94.9106       8 -95.4939       9 -95.6725      10 -94.8063
      11 -95.4311      12 -95.6846      13 -94.9309      14 -95.3721      15 -95.8427
      16 -94.9796      17 -95.3606      18 -95.7693      19 -94.8999      20 -95.4944
      21 -95.6596      22 -94.8028      23 -95.4296      24 -95.8626      25 -92.6348
      26 -93.0489      27 -93.4661      28 -93.7954      29 -93.4264      30 -93.7411
      31 -92.6289      32 -92.9430      33 -93.6181      34 -93.7312      35 -93.3909
      36 -93.8027      37 -93.3761      38 -93.9661      39 -93.1510      40 -93.5275
      41 -93.8166      42 -93.2376      43 -92.6429      44 -93.0367      45 -93.4608
      46 -93.7465      47 -93.4277      48 -93.8630      49 -92.7991      50 -92.8711
      51 -93.5955      52 -93.7650      53 -93.3930      54 -93.7765      55 -93.3762
      56 -93.9778      57 -93.1310      58 -93.5279      59 -93.8029      60 -93.1603
 
 
 
 E-fermi :  -1.7869     XC(G=0):  -3.1802     alpha+bet : -3.1053

 Fermi energy:        -1.7869074487

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9512      2.00000
      2     -16.5833      2.00000
      3     -16.4516      2.00000
      4     -16.2261      2.00000
      5     -16.1448      2.00000
      6     -15.9265      2.00000
      7     -15.7579      2.00000
      8     -15.5767      2.00000
      9     -15.4430      2.00000
     10     -15.2865      2.00000
     11     -15.2502      2.00000
     12     -15.2435      2.00000
     13     -15.0156      2.00000
     14     -14.9820      2.00000
     15     -14.9692      2.00000
     16     -14.9507      2.00000
     17     -14.8182      2.00000
     18     -14.8079      2.00000
     19     -14.7600      2.00000
     20     -14.7045      2.00000
     21     -14.6875      2.00000
     22     -14.6834      2.00000
     23     -14.6386      2.00000
     24     -14.5910      2.00000
     25     -14.5531      2.00000
     26     -14.4646      2.00000
     27     -14.4413      2.00000
     28     -14.4056      2.00000
     29     -14.3598      2.00000
     30     -14.2921      2.00000
     31     -14.2499      2.00000
     32     -14.2135      2.00000
     33     -14.1262      2.00000
     34     -13.9864      2.00000
     35     -13.5637      2.00000
     36     -13.4094      2.00000
     37     -11.7310      2.00000
     38     -11.6139      2.00000
     39     -11.5366      2.00000
     40     -11.5091      2.00000
     41     -11.4697      2.00000
     42     -11.3662      2.00000
     43     -11.2480      2.00000
     44     -11.2336      2.00000
     45     -11.1533      2.00000
     46     -11.1186      2.00000
     47     -10.9788      2.00000
     48     -10.9530      2.00000
     49     -10.8507      2.00000
     50     -10.6423      2.00000
     51     -10.5771      2.00000
     52     -10.5329      2.00000
     53     -10.4612      2.00000
     54     -10.4137      2.00000
     55     -10.3717      2.00000
     56     -10.1377      2.00000
     57      -9.6559      2.00000
     58      -9.5283      2.00000
     59      -9.1086      2.00000
     60      -8.7050      2.00000
     61      -8.0340      2.00000
     62      -8.0241      2.00000
     63      -7.6950      2.00000
     64      -7.6825      2.00000
     65      -7.3605      2.00000
     66      -7.2431      2.00000
     67      -7.2317      2.00000
     68      -7.1396      2.00000
     69      -6.9132      2.00000
     70      -6.8420      2.00000
     71      -6.8109      2.00000
     72      -6.8018      2.00000
     73      -6.7788      2.00000
     74      -6.7541      2.00000
     75      -6.6783      2.00000
     76      -6.6628      2.00000
     77      -6.5457      2.00000
     78      -6.5380      2.00000
     79      -6.3695      2.00000
     80      -6.3303      2.00000
     81      -6.2223      2.00000
     82      -6.2110      2.00000
     83      -6.1759      2.00000
     84      -6.0674      2.00000
     85      -5.9517      2.00000
     86      -5.9002      2.00000
     87      -5.8709      2.00000
     88      -5.8541      2.00000
     89      -5.7929      2.00000
     90      -5.7628      2.00000
     91      -5.7364      2.00000
     92      -5.6113      2.00000
     93      -5.4782      2.00000
     94      -5.4365      2.00000
     95      -5.3749      2.00000
     96      -5.3550      2.00000
     97      -5.3194      2.00000
     98      -5.2816      2.00000
     99      -5.2647      2.00000
    100      -5.2228      2.00000
    101      -5.1993      2.00000
    102      -5.1427      2.00000
    103      -5.0995      2.00000
    104      -5.0521      2.00000
    105      -5.0468      2.00000
    106      -4.9737      2.00000
    107      -4.9576      2.00000
    108      -4.9490      2.00000
    109      -4.9365      2.00000
    110      -4.9311      2.00000
    111      -4.8343      2.00000
    112      -4.7433      2.00000
    113      -4.7220      2.00000
    114      -4.6461      2.00000
    115      -4.5733      2.00000
    116      -4.5707      2.00000
    117      -4.5648      2.00000
    118      -4.5108      2.00000
    119      -4.4742      2.00000
    120      -4.4559      2.00000
    121      -4.4428      2.00000
    122      -4.3925      2.00000
    123      -4.2563      2.00000
    124      -4.2299      2.00000
    125      -4.2160      2.00000
    126      -4.1895      2.00000
    127      -4.1688      2.00000
    128      -4.1531      2.00000
    129      -4.1439      2.00000
    130      -4.0895      2.00000
    131      -4.0808      2.00000
    132      -3.9972      2.00000
    133      -3.9656      2.00000
    134      -3.9377      2.00000
    135      -3.8713      2.00000
    136      -3.8598      2.00000
    137      -3.7803      2.00000
    138      -3.6721      2.00000
    139      -3.6361      2.00000
    140      -3.6033      2.00000
    141      -3.5618      2.00000
    142      -3.5169      2.00000
    143      -3.4851      2.00000
    144      -3.4644      2.00000
    145      -3.4519      2.00000
    146      -3.4398      2.00000
    147      -3.3760      2.00000
    148      -3.3076      2.00000
    149      -3.3000      2.00000
    150      -3.2874      2.00000
    151      -3.2498      2.00000
    152      -3.2371      2.00000
    153      -3.2245      2.00000
    154      -3.1044      2.00000
    155      -3.0828      2.00000
    156      -3.0201      2.00000
    157      -3.0121      2.00000
    158      -2.8730      2.00000
    159      -2.7692      2.00000
    160      -2.7467      2.00000
    161      -2.7262      2.00000
    162      -2.6017      2.00000
    163      -2.5341      2.00000
    164      -2.4787      2.00000
    165      -2.4247      1.99999
    166      -2.3382      1.99990
    167      -2.1697      1.99320
    168      -1.9335      1.69994
    169      -1.6459      0.31880
    170      -1.4286      0.01129
    171      -1.0164      0.00000
    172      -0.9477      0.00000
    173      -0.9142      0.00000
    174      -0.6689      0.00000
    175      -0.5560      0.00000
    176      -0.5385      0.00000
    177      -0.4545      0.00000
    178      -0.3832      0.00000
    179      -0.3310      0.00000
    180      -0.3038      0.00000
    181      -0.2830      0.00000
    182      -0.2212      0.00000
    183      -0.2037      0.00000
    184      -0.0518      0.00000
    185      -0.0400      0.00000
    186       0.0231      0.00000
    187       0.0578      0.00000
    188       0.0959      0.00000
    189       0.1566      0.00000
    190       0.1877      0.00000
    191       0.2605      0.00000
    192       0.2834      0.00000
    193       0.3500      0.00000
    194       0.3698      0.00000
    195       0.3967      0.00000
    196       0.4500      0.00000
    197       0.4879      0.00000
    198       0.4979      0.00000
    199       0.5452      0.00000
    200       0.5622      0.00000
    201       0.6024      0.00000
    202       0.6372      0.00000
    203       0.6601      0.00000
    204       0.7864      0.00000
    205       0.8103      0.00000
    206       0.9142      0.00000
    207       0.9335      0.00000
    208       0.9371      0.00000

 k-point     2 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -16.7226      2.00000
      2     -16.3416      2.00000
      3     -16.2231      2.00000
      4     -16.0931      2.00000
      5     -15.9918      2.00000
      6     -15.9179      2.00000
      7     -15.7031      2.00000
      8     -15.6687      2.00000
      9     -15.5858      2.00000
     10     -15.5368      2.00000
     11     -15.3726      2.00000
     12     -15.3665      2.00000
     13     -15.2927      2.00000
     14     -15.2495      2.00000
     15     -15.1432      2.00000
     16     -15.0613      2.00000
     17     -14.9888      2.00000
     18     -14.8853      2.00000
     19     -14.8408      2.00000
     20     -14.8061      2.00000
     21     -14.7588      2.00000
     22     -14.7454      2.00000
     23     -14.7201      2.00000
     24     -14.6705      2.00000
     25     -14.6045      2.00000
     26     -14.5159      2.00000
     27     -14.4714      2.00000
     28     -14.3452      2.00000
     29     -14.3177      2.00000
     30     -14.2731      2.00000
     31     -14.2393      2.00000
     32     -13.9969      2.00000
     33     -13.9709      2.00000
     34     -13.8960      2.00000
     35     -13.7869      2.00000
     36     -13.6458      2.00000
     37     -11.8130      2.00000
     38     -11.7179      2.00000
     39     -11.4833      2.00000
     40     -11.3580      2.00000
     41     -11.3165      2.00000
     42     -11.1458      2.00000
     43     -10.9970      2.00000
     44     -10.9654      2.00000
     45     -10.9490      2.00000
     46     -10.9172      2.00000
     47     -10.8622      2.00000
     48     -10.6763      2.00000
     49     -10.5601      2.00000
     50     -10.4445      2.00000
     51     -10.4115      2.00000
     52     -10.4047      2.00000
     53     -10.2730      2.00000
     54     -10.2189      2.00000
     55      -9.9715      2.00000
     56      -9.7090      2.00000
     57      -9.6766      2.00000
     58      -9.5573      2.00000
     59      -9.3544      2.00000
     60      -8.8748      2.00000
     61      -7.8395      2.00000
     62      -7.6985      2.00000
     63      -7.5407      2.00000
     64      -7.4266      2.00000
     65      -7.2029      2.00000
     66      -7.0695      2.00000
     67      -7.0346      2.00000
     68      -6.9540      2.00000
     69      -6.9328      2.00000
     70      -6.8711      2.00000
     71      -6.8179      2.00000
     72      -6.7558      2.00000
     73      -6.7409      2.00000
     74      -6.6998      2.00000
     75      -6.6091      2.00000
     76      -6.5333      2.00000
     77      -6.5031      2.00000
     78      -6.4615      2.00000
     79      -6.4222      2.00000
     80      -6.3872      2.00000
     81      -6.3241      2.00000
     82      -6.2613      2.00000
     83      -6.2467      2.00000
     84      -6.2349      2.00000
     85      -6.2173      2.00000
     86      -6.1844      2.00000
     87      -6.0169      2.00000
     88      -5.9847      2.00000
     89      -5.9475      2.00000
     90      -5.8929      2.00000
     91      -5.8762      2.00000
     92      -5.8433      2.00000
     93      -5.7797      2.00000
     94      -5.7154      2.00000
     95      -5.6893      2.00000
     96      -5.6292      2.00000
     97      -5.5712      2.00000
     98      -5.5195      2.00000
     99      -5.4887      2.00000
    100      -5.4727      2.00000
    101      -5.4558      2.00000
    102      -5.3901      2.00000
    103      -5.3466      2.00000
    104      -5.2473      2.00000
    105      -5.1910      2.00000
    106      -5.1545      2.00000
    107      -5.1333      2.00000
    108      -5.0930      2.00000
    109      -5.0311      2.00000
    110      -4.9790      2.00000
    111      -4.9461      2.00000
    112      -4.8920      2.00000
    113      -4.8726      2.00000
    114      -4.8581      2.00000
    115      -4.8300      2.00000
    116      -4.7599      2.00000
    117      -4.7411      2.00000
    118      -4.6835      2.00000
    119      -4.6384      2.00000
    120      -4.6182      2.00000
    121      -4.5460      2.00000
    122      -4.5076      2.00000
    123      -4.4477      2.00000
    124      -4.4147      2.00000
    125      -4.3709      2.00000
    126      -4.3340      2.00000
    127      -4.3111      2.00000
    128      -4.2636      2.00000
    129      -4.2427      2.00000
    130      -4.1007      2.00000
    131      -4.0774      2.00000
    132      -4.0404      2.00000
    133      -3.9823      2.00000
    134      -3.9308      2.00000
    135      -3.8752      2.00000
    136      -3.8433      2.00000
    137      -3.8288      2.00000
    138      -3.7845      2.00000
    139      -3.7088      2.00000
    140      -3.6935      2.00000
    141      -3.6281      2.00000
    142      -3.6170      2.00000
    143      -3.5806      2.00000
    144      -3.5496      2.00000
    145      -3.5107      2.00000
    146      -3.4405      2.00000
    147      -3.4067      2.00000
    148      -3.3484      2.00000
    149      -3.2672      2.00000
    150      -3.2451      2.00000
    151      -3.1826      2.00000
    152      -3.1747      2.00000
    153      -3.0841      2.00000
    154      -3.0391      2.00000
    155      -2.9970      2.00000
    156      -2.9234      2.00000
    157      -2.8673      2.00000
    158      -2.8499      2.00000
    159      -2.8130      2.00000
    160      -2.7792      2.00000
    161      -2.6411      2.00000
    162      -2.6324      2.00000
    163      -2.4998      2.00000
    164      -2.4628      2.00000
    165      -2.4309      1.99999
    166      -2.3262      1.99986
    167      -2.2672      1.99932
    168      -2.1081      1.97685
    169      -1.4329      0.01231
    170      -1.2375      0.00010
    171      -1.0096      0.00000
    172      -0.9307      0.00000
    173      -0.8936      0.00000
    174      -0.7484      0.00000
    175      -0.6377      0.00000
    176      -0.5749      0.00000
    177      -0.4806      0.00000
    178      -0.4298      0.00000
    179      -0.3735      0.00000
    180      -0.2874      0.00000
    181      -0.1856      0.00000
    182      -0.0949      0.00000
    183      -0.0438      0.00000
    184       0.0326      0.00000
    185       0.1411      0.00000
    186       0.1587      0.00000
    187       0.2005      0.00000
    188       0.2329      0.00000
    189       0.2932      0.00000
    190       0.3466      0.00000
    191       0.3699      0.00000
    192       0.3917      0.00000
    193       0.4615      0.00000
    194       0.4785      0.00000
    195       0.5257      0.00000
    196       0.5987      0.00000
    197       0.6634      0.00000
    198       0.7136      0.00000
    199       0.7529      0.00000
    200       0.7885      0.00000
    201       0.8290      0.00000
    202       0.8910      0.00000
    203       0.9330      0.00000
    204       0.9695      0.00000
    205       1.0031      0.00000
    206       1.0209      0.00000
    207       1.0387      0.00000
    208       1.0943      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
 42.528 -72.026   0.004  -0.019  -0.061   0.006  -0.031  -0.098
-72.026 124.483  -0.006   0.032   0.102  -0.010   0.052   0.163
  0.004  -0.006   9.681   0.000   0.000  15.427   0.001   0.000
 -0.019   0.032   0.000   9.677  -0.000   0.001  15.422  -0.001
 -0.061   0.102   0.000  -0.000   9.675   0.000  -0.001  15.418
  0.006  -0.010  15.427   0.001   0.000  24.594   0.001   0.000
 -0.031   0.052   0.001  15.422  -0.001   0.001  24.586  -0.001
 -0.098   0.163   0.000  -0.001  15.418   0.000  -0.001  24.579
  0.000  -0.000  -0.005   0.000   0.000  -0.009   0.000   0.001
  0.001  -0.001  -0.002   0.000   0.000  -0.003   0.001   0.000
 -0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002   0.006
 -0.000   0.001   0.000  -0.005  -0.001   0.000  -0.009  -0.002
 -0.005   0.008  -0.000   0.000  -0.006  -0.000   0.001  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.020  -0.015   0.090   0.246   0.004  -0.022  -0.059  -0.001   0.003  -0.004   0.027   0.004
 -0.020   0.014   0.006  -0.036  -0.102  -0.002   0.010   0.027   0.001  -0.001   0.002  -0.006  -0.002
 -0.015   0.006   2.608  -0.053   0.034  -0.783   0.020  -0.017  -0.079   0.032  -0.001  -0.008  -0.006
  0.090  -0.036  -0.053   2.876   0.237   0.020  -0.906  -0.078  -0.007   0.010  -0.035  -0.147  -0.071
  0.246  -0.102   0.034   0.237   2.952  -0.017  -0.078  -0.874   0.003  -0.004   0.007  -0.096  -0.095
  0.004  -0.002  -0.783   0.020  -0.017   0.260  -0.008   0.007   0.023  -0.010   0.000   0.002   0.002
 -0.022   0.010   0.020  -0.906  -0.078  -0.008   0.310   0.030   0.002  -0.003   0.011   0.047   0.022
 -0.059   0.027  -0.017  -0.078  -0.874   0.007   0.030   0.289  -0.001   0.002  -0.003   0.034   0.031
 -0.001   0.001  -0.079  -0.007   0.003   0.023   0.002  -0.001   0.024  -0.017   0.000  -0.001  -0.001
  0.003  -0.001   0.032   0.010  -0.004  -0.010  -0.003   0.002  -0.017   0.037  -0.000   0.002   0.001
 -0.004   0.002  -0.001  -0.035   0.007   0.000   0.011  -0.003   0.000  -0.000   0.012   0.000   0.000
  0.027  -0.006  -0.008  -0.147  -0.096   0.002   0.047   0.034  -0.001   0.002   0.000   0.037   0.014
  0.004  -0.002  -0.006  -0.071  -0.095   0.002   0.022   0.031  -0.001   0.001   0.000   0.014   0.018


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


    CHARGE:  cpu time      0.1467: real time      0.1469
    FORLOC:  cpu time      0.0052: real time      0.0057
    FORNL :  cpu time      0.4353: real time      0.4388
    STRESS:  cpu time      0.9477: real time      0.9564
    FORCOR:  cpu time      0.2999: real time      0.3045
    FORHAR:  cpu time      0.0839: real time      0.0871
    MIXING:  cpu time      0.0075: real time      0.0079
    OFIELD:  cpu time      0.0001: real time      0.0006

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    40.50586    40.50586    40.50586
  Ewald   50297.61847 58608.17545-59347.97647    -1.61235    -4.66243   530.00902
  Hartree 53254.35217 60617.22834-52328.86153    -1.16586    -0.73360   785.24149
  E(xc)   -1234.16192 -1233.30581 -1240.12319     0.01129    -0.02205    -3.15505
  Local  ************************105592.43470     2.77854     4.78255 -1332.68361
  n-local  4600.09353  4609.07267  4610.23186    -0.03867    -0.01349    16.69063
  augment -1042.32210 -1043.59380 -1052.12399    -0.00630    -0.12019    -5.03820
  Kinetic  3682.15090  3695.96018  3707.36610     0.09475     0.98503    10.52108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.63458    53.16851   -18.54664     0.06140     0.21582     1.58536
  in kB       5.18552    16.57430    -5.78157     0.01914     0.06728     0.49421
  external pressure =        5.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     5139.61
      direct lattice vectors                 reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.136E+02 0.256E+01 -.202E+03   0.231E+02 -.313E+01 0.205E+03   -.914E+01 0.527E+00 -.314E+01   0.503E-05 -.701E-05 0.431E-04
   -.645E+02 -.344E-01 0.710E+02   0.666E+02 0.331E-01 -.824E+02   -.201E+01 0.728E-04 0.118E+02   0.113E-04 0.586E-06 -.874E-04
   0.643E+02 -.845E+00 0.396E+03   -.605E+02 0.706E+00 -.406E+03   -.395E+01 0.118E+00 0.103E+02   -.999E-05 0.351E-06 0.337E-04
   0.280E+02 -.290E+01 0.226E+03   -.364E+02 0.324E+01 -.230E+03   0.857E+01 -.310E+00 0.403E+01   0.125E-04 -.971E-06 -.367E-04
   -.882E+02 -.170E-02 -.411E+03   0.861E+02 0.530E-02 0.422E+03   0.230E+01 -.428E-02 -.118E+02   0.145E-04 -.667E-06 -.232E-04
   0.605E+02 -.343E+01 -.909E+02   -.623E+02 0.413E+01 0.101E+03   0.178E+01 -.587E+00 -.106E+02   -.141E-04 0.144E-05 0.107E-03
   0.194E+03 0.224E+00 -.236E+03   -.198E+03 -.264E+00 0.226E+03   0.399E+01 0.420E-01 0.109E+02   -.311E-04 -.117E-05 0.321E-04
   -.854E+01 0.455E-01 -.433E+03   0.151E+02 -.402E-01 0.442E+03   -.621E+01 -.122E-01 -.965E+01   -.370E-04 -.285E-07 -.178E-04
   0.201E+02 0.127E+01 0.440E+02   -.119E+02 -.140E+01 -.370E+02   -.841E+01 0.102E+00 -.690E+01   0.215E-05 -.315E-06 0.190E-04
   -.169E+03 -.285E+01 0.254E+03   0.173E+03 0.392E+01 -.242E+03   -.287E+01 -.869E+00 -.114E+02   0.274E-04 0.392E-05 0.569E-06
   -.478E+02 -.173E+00 -.442E+02   0.390E+02 0.119E+00 0.380E+02   0.795E+01 0.889E-01 0.654E+01   -.250E-04 0.537E-06 -.515E-04
   0.272E+02 0.302E+00 0.402E+03   -.346E+02 -.101E+01 -.411E+03   0.755E+01 0.654E+00 0.906E+01   0.150E-04 -.134E-05 0.275E-04
   -.136E+02 -.237E+01 -.201E+03   0.230E+02 0.281E+01 0.205E+03   -.912E+01 -.414E+00 -.322E+01   0.715E-05 0.671E-05 0.437E-04
   -.646E+02 0.178E-01 0.708E+02   0.668E+02 -.205E-01 -.822E+02   -.201E+01 0.692E-02 0.118E+02   0.105E-04 -.555E-06 -.875E-04
   0.692E+02 0.182E+01 0.401E+03   -.678E+02 -.218E+01 -.412E+03   -.167E+01 0.323E+00 0.109E+02   -.128E-04 -.622E-06 0.445E-04
   0.268E+02 0.134E+01 0.235E+03   -.358E+02 -.133E+01 -.238E+03   0.921E+01 -.979E-02 0.312E+01   0.186E-04 0.854E-06 -.313E-04
   -.882E+02 -.394E-02 -.411E+03   0.861E+02 0.952E-02 0.422E+03   0.230E+01 -.838E-02 -.118E+02   0.148E-04 0.604E-06 -.243E-04
   0.630E+02 0.306E+01 -.854E+02   -.657E+02 -.367E+01 0.960E+02   0.271E+01 0.494E+00 -.105E+02   -.163E-04 -.188E-05 0.105E-03
   0.195E+03 0.618E-02 -.235E+03   -.199E+03 0.140E-01 0.226E+03   0.403E+01 -.212E-01 0.109E+02   -.280E-04 0.113E-05 0.343E-04
   -.855E+01 -.572E-01 -.433E+03   0.151E+02 0.531E-01 0.442E+03   -.621E+01 0.125E-01 -.966E+01   -.367E-04 0.233E-07 -.177E-04
   0.244E+02 -.137E+01 0.534E+02   -.161E+02 0.173E+01 -.463E+02   -.856E+01 -.344E+00 -.696E+01   -.649E-06 0.527E-06 0.174E-04
   -.168E+03 0.352E+01 0.254E+03   0.171E+03 -.457E+01 -.242E+03   -.278E+01 0.836E+00 -.114E+02   0.269E-04 -.321E-05 0.369E-06
   -.481E+02 0.548E+00 -.438E+02   0.393E+02 -.596E+00 0.376E+02   0.794E+01 0.463E-01 0.655E+01   -.248E-04 -.218E-06 -.501E-04
   0.249E+02 -.346E+00 0.423E+03   -.317E+02 0.841E+00 -.432E+03   0.691E+01 -.550E+00 0.947E+01   0.162E-04 0.925E-06 0.231E-04
   0.233E+03 0.773E-01 -.523E+03   -.234E+03 -.853E-01 0.527E+03   0.107E+01 0.222E-01 -.518E+01   0.123E-04 -.151E-05 -.881E-04
   0.145E+03 0.271E+01 -.158E+02   -.149E+03 -.300E+01 0.143E+02   0.368E+01 0.313E+00 0.146E+01   0.556E-04 0.263E-06 0.490E-05
   0.751E+02 0.289E-01 -.468E+03   -.792E+02 -.285E-01 0.468E+03   0.368E+01 -.230E-02 0.603E+00   -.300E-04 -.431E-06 -.148E-04
   0.163E+03 -.108E+01 0.273E+03   -.167E+03 0.958E+00 -.275E+03   0.435E+01 0.136E+00 0.250E+01   -.757E-04 0.153E-05 -.725E-05
   -.379E+02 -.849E-02 -.473E+03   0.372E+02 0.593E-02 0.476E+03   0.472E+00 0.306E-02 -.390E+01   0.158E-04 0.363E-06 -.176E-04
   0.582E+02 -.194E+01 -.707E+02   -.588E+02 0.215E+01 0.747E+02   0.634E+00 -.217E+00 -.402E+01   0.401E-04 0.435E-06 0.103E-03
   -.220E+03 -.262E+00 0.522E+03   0.222E+03 0.297E+00 -.526E+03   -.221E+01 -.678E-02 0.436E+01   0.179E-04 0.887E-07 0.126E-03
   -.127E+03 -.108E+00 0.390E+02   0.131E+03 0.729E-01 -.377E+02   -.395E+01 0.350E-01 -.130E+01   -.362E-04 0.511E-06 0.384E-06
   -.201E+03 0.373E+00 -.258E+03   0.206E+03 -.355E+00 0.260E+03   -.332E+01 0.979E-02 -.233E+01   0.169E-04 -.587E-06 -.497E-04
   -.379E+02 0.229E+01 0.453E+03   0.420E+02 -.222E+01 -.453E+03   -.428E+01 -.294E+00 -.579E+00   0.903E-05 0.129E-04 0.187E-05
   -.818E+02 -.299E-01 0.516E+02   0.824E+02 0.357E-01 -.546E+02   -.453E+00 -.100E-01 0.397E+01   -.763E-05 0.441E-06 -.106E-03
   0.312E+02 -.503E+01 0.452E+03   -.302E+02 0.554E+01 -.456E+03   -.103E+01 -.466E+00 0.377E+01   -.635E-05 0.521E-05 0.528E-04
   -.217E+03 -.700E-01 -.477E+03   0.220E+03 0.684E-01 0.480E+03   -.274E+01 0.507E-02 -.309E+01   -.332E-04 0.121E-05 -.350E-04
   0.524E+02 0.239E+00 -.235E+02   -.497E+02 -.394E+00 0.271E+02   -.275E+01 0.153E+00 -.356E+01   -.522E-04 -.110E-05 0.382E-04
   -.550E+02 0.540E+00 0.529E+03   0.539E+02 -.293E+00 -.533E+03   0.946E+00 -.311E+00 0.467E+01   -.169E-04 -.391E-05 0.474E-04
   -.265E+02 -.212E+00 -.871E+01   0.234E+02 0.216E+00 0.636E+01   0.264E+01 -.503E-02 0.320E+01   0.216E-06 -.119E-05 -.489E-04
   0.174E+03 0.404E+01 0.477E+03   -.177E+03 -.429E+01 -.480E+03   0.329E+01 0.125E+00 0.307E+01   0.198E-05 0.310E-05 0.523E-04
   0.714E+02 0.114E+00 -.505E+03   -.709E+02 -.961E-01 0.510E+03   -.565E+00 -.394E-01 -.492E+01   0.221E-04 -.119E-05 -.861E-05
   0.233E+03 -.259E-01 -.523E+03   -.234E+03 0.446E-01 0.527E+03   0.107E+01 -.428E-01 -.520E+01   0.117E-04 0.229E-05 -.858E-04
   0.146E+03 -.243E+01 -.142E+02   -.149E+03 0.265E+01 0.128E+02   0.366E+01 -.240E+00 0.145E+01   0.578E-04 0.541E-06 0.402E-05
   0.754E+02 -.810E-02 -.468E+03   -.796E+02 0.636E-02 0.467E+03   0.371E+01 -.189E-02 0.658E+00   -.332E-04 0.694E-06 -.189E-04
   0.163E+03 0.513E+00 0.275E+03   -.167E+03 -.421E+00 -.277E+03   0.429E+01 -.961E-01 0.252E+01   -.769E-04 -.154E-05 -.526E-05
   -.379E+02 0.515E-02 -.473E+03   0.372E+02 -.288E-02 0.476E+03   0.462E+00 -.346E-02 -.390E+01   0.148E-04 -.589E-06 -.174E-04
   0.670E+02 0.279E+01 -.693E+02   -.681E+02 -.306E+01 0.731E+02   0.110E+01 0.252E+00 -.406E+01   0.329E-04 -.604E-06 0.112E-03
   -.227E+03 -.369E+00 0.508E+03   0.230E+03 0.329E+00 -.513E+03   -.243E+01 0.111E+00 0.412E+01   0.165E-04 0.362E-06 0.120E-03
   -.128E+03 -.133E+00 0.471E+02   0.132E+03 0.171E+00 -.454E+02   -.377E+01 -.299E-01 -.149E+01   -.320E-04 -.263E-06 -.272E-05
   -.202E+03 -.218E+00 -.256E+03   0.206E+03 0.239E+00 0.259E+03   -.335E+01 0.687E-02 -.234E+01   0.122E-04 0.637E-06 -.529E-04
   -.437E+02 -.157E+01 0.476E+03   0.481E+02 0.143E+01 -.476E+03   -.458E+01 0.343E+00 0.868E-01   0.701E-05 -.101E-04 0.747E-05
   -.820E+02 -.174E-01 0.517E+02   0.825E+02 0.237E-01 -.547E+02   -.433E+00 -.984E-02 0.396E+01   -.543E-05 -.940E-06 -.106E-03
   0.334E+02 0.381E+01 0.456E+03   -.326E+02 -.424E+01 -.460E+03   -.811E+00 0.462E+00 0.377E+01   -.706E-05 -.473E-05 0.568E-04
   -.217E+03 0.893E-02 -.477E+03   0.220E+03 -.132E-01 0.480E+03   -.274E+01 0.110E-01 -.309E+01   -.309E-04 -.547E-06 -.329E-04
   0.425E+02 0.396E+00 -.748E+01   -.392E+02 -.282E+00 0.106E+02   -.311E+01 -.108E+00 -.359E+01   -.478E-04 0.664E-06 0.542E-04
   -.527E+02 -.170E+00 0.532E+03   0.517E+02 -.770E-01 -.536E+03   0.962E+00 0.276E+00 0.466E+01   -.149E-04 0.457E-05 0.517E-04
   -.266E+02 0.226E+00 -.865E+01   0.234E+02 -.228E+00 0.631E+01   0.263E+01 -.264E-02 0.320E+01   0.903E-06 0.116E-05 -.489E-04
   0.174E+03 -.500E+01 0.482E+03   -.177E+03 0.539E+01 -.486E+03   0.306E+01 -.282E+00 0.324E+01   0.111E-05 -.391E-05 0.542E-04
   0.708E+02 -.484E-01 -.505E+03   -.702E+02 0.562E-01 0.509E+03   -.837E+00 -.778E-02 -.462E+01   0.225E-04 0.159E-05 -.175E-04
 -----------------------------------------------------------------------------------------------
   -.678E+00 -.215E+00 0.355E+01   -.156E-12 -.404E-13 -.625E-12   0.678E+00 0.207E+00 -.355E+01   -.192E-03 0.498E-05 0.226E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     14.32324      0.01517     17.33732         0.356122     -0.035722      0.095841
     20.51933      1.82156     17.02764         0.162563     -0.001073      0.429786
      4.68033      1.95174     11.84433        -0.110588     -0.021587     -0.103863
     13.58271      1.80894     13.97770         0.141244      0.027544     -0.065010
     22.74719      0.01517     19.85424         0.179188     -0.000545     -0.508553
      7.05481      0.11966     14.48724        -0.012953      0.105763     -0.034155
     10.83180      1.82156     17.89732        -0.166478      0.002018      1.238243
     18.18210      0.01517     19.89680         0.344730     -0.006640     -0.727847
      2.29658      0.10004     14.44659        -0.250690     -0.031105      0.115439
     17.19829      0.01130     13.41787         0.221047      0.201409     -0.165814
     25.08442      1.82156     16.98480        -0.812882      0.034585      0.354749
      9.57223      1.95411     11.92650         0.076627     -0.055106     -0.189837
     14.32287      3.62795     17.33732         0.363231      0.031457      0.088984
     20.51896      5.43434     17.02764         0.165029      0.004317      0.431987
      4.83373      5.57044     11.79303        -0.295622     -0.033839      0.299895
     13.64768      5.42149     13.90468         0.199544      0.000576     -0.054136
     22.74682      3.62795     19.85424         0.178068     -0.002659     -0.508804
      7.11171      3.77573     14.46334        -0.026914     -0.111965      0.020651
     10.83142      5.43434     17.89732        -0.121794     -0.000950      1.265853
     18.18173      3.62795     19.89680         0.343887      0.008497     -0.727493
      2.26646      3.71653     14.39409        -0.210526      0.022032      0.127764
     17.16835      3.56025     13.41853         0.239425     -0.211211     -0.194470
     25.08405      5.43434     16.98480        -0.809594     -0.001541      0.332461
      9.61697      5.60492     11.72606         0.178248     -0.055519      0.732479
     10.21594      0.01517     19.58012        -0.008251      0.014310     -0.953267
     12.42859      7.21937     15.77057        -0.025785      0.020004      0.034871
     16.54616      1.82156     19.53896        -0.478253     -0.001704      0.098356
      0.55661      1.89213     14.06641         0.139398      0.016315     -0.064679
     20.67810      1.82156     19.68064        -0.246514      0.000624     -1.054271
      4.88654      1.94914     14.29632         0.074960     -0.005101     -0.006140
     18.06167      1.78534     11.84023        -0.296579      0.027685      0.488582
     15.48174      1.81405     15.53480        -0.042098     -0.000346     -0.015158
      1.31643      0.01517     17.34292         0.934687      0.027231      0.228696
     11.31340      0.17692     12.15538        -0.206158     -0.228144     -0.221290
     22.58841      0.01517     17.20124         0.068560     -0.004007      0.980920
      6.91680      0.12975     12.03899         0.024902      0.045050      0.021998
     24.59387      1.82156     19.64144         0.395244      0.003586     -0.485215
      9.04850      1.95104     14.36707         0.001598     -0.001018      0.031255
     14.88045      0.03586     12.43456        -0.104511     -0.064303     -0.032611
     18.67265      0.01517     17.24044        -0.526423     -0.000587      0.856461
      2.82034      0.13001     11.94372         0.165907     -0.122895     -0.240181
     13.15117      1.82156     18.90056        -0.112094     -0.021389     -0.392131
     10.21556      3.62795     19.58012        -0.006484     -0.023951     -0.964417
     12.42176      3.63994     15.78126        -0.033175     -0.019505      0.017986
     16.54578      5.43434     19.53896        -0.462360     -0.003502      0.108921
      0.54972      5.53329     14.05065         0.118440     -0.004135     -0.043105
     20.67773      5.43434     19.68064        -0.250901     -0.001052     -1.054821
      4.93571      5.55108     14.29355         0.029613     -0.019179     -0.316127
     18.06422      5.38914     12.02360         0.034572      0.071827     -0.116251
     15.56327      5.41917     15.44476        -0.169217      0.008841      0.120420
      1.31606      3.62795     17.34292         0.929514      0.028025      0.183436
     11.28398      3.75415     11.97055        -0.132568      0.207932     -0.033482
     22.58804      3.62795     17.20124         0.076848     -0.003415      0.979215
      6.95013      3.74214     12.01410         0.002169      0.038302      0.049561
     24.59350      5.43434     19.64144         0.394714      0.006800     -0.486345
      9.01315      5.56662     14.30496         0.126141      0.005252     -0.481382
     14.87207      3.59520     12.39974        -0.108426      0.029241      0.054856
     18.67228      3.62795     17.24044        -0.526374     -0.004080      0.855855
      2.80405      3.74956     11.89094         0.169566      0.108403     -0.070800
     13.15080      5.43434     18.90056        -0.281576      0.000147     -0.333864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000100     -0.007971      0.000956


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -257.90914654 eV

  energy  without entropy=     -257.85245692  energy(sigma->0) =     -257.88080173
 


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


    POTLOK:  cpu time      0.4292: real time      0.4372


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


 stress matrix after NEB project (eV)
     16.63458      0.06140      1.58536
      0.06140     53.16851      0.21582
      1.58536      0.21582    -18.54664
  FORCES: max atom, RMS     0.755897    0.203679
  FORCE total and by dimension    1.577691    0.732479
  Stress total and by dimension   58.759726   53.168512
     LOOP+:  cpu time     80.1625: real time     80.7953
    4ORBIT:  cpu time      0.0003: real time      0.0006

 total amount of memory used by VASP MPI-rank0    50574. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9598. kBytes
   fftplans  :       3157. kBytes
   grid      :       4866. kBytes
   one-center:         32. kBytes
   wavefun   :       2921. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      102.246
                            User time (sec):       96.808
                          System time (sec):        5.438
                         Elapsed time (sec):      108.394
  
                   Maximum memory used (kb):      374092.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        65636
                          Major page faults:           17
                 Voluntary context switches:        11029
