 vasp.5.3.3 18Dez12 (build Jun 28 2013 00:51:59) complex                        
  
 executed on LinuxIFC_ifort2013_a date 2014.02.07  10:57:50
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE Ge_d 06Sep2000                 
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.2255 eV,   51.4651 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.210; ENMIN  =  140.408 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =     .000                                                            
   RMAX   =    3.370    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   QCUT   =   -3.709; QGAM   =    7.419    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.800                                                     
     0   .000     23  2.800                                                     
     1   .000     23  2.700                                                     
     1  2.000     23  2.700                                                     
     2   .000     23  2.700                                                     
     2   .000     23  2.700                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2149.0616 eV,  157.9516 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  282.697; ENMIN  =  212.022 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  490.690                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.742    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.413    radius for radial grids                                 
   QCUT   =   -4.558; QGAM   =    9.117    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.400     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE Ge_d 06Sep2000                 
   VRHFIN =Ge: 3d4s4p                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2596.4246 eV,  190.8318 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ge_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   72.610; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  287.568; ENMIN  =  215.676 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  531.356                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.719    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.318    radius for radial grids                                 
   QCUT   =   -4.597; QGAM   =    9.195    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.100     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Ba_sv 06Sep2000                :
 energy of atom  1       EATOM= -700.2255
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
 PAW_PBE Ga_d 06Sep2000                 :
 energy of atom  2       EATOM=-2149.0616
 kinetic energy error for atom=    0.0252 (will be added to EATOM!!)
 PAW_PBE Ge_d 06Sep2000                 :
 energy of atom  3       EATOM=-2596.4246
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: BGG_0.04_-3y_+29x                       
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   9 3.52  10 3.52  11 3.52  12 3.52  17 3.52  18 3.52  19 3.52  20 3.52
                            31 3.60  32 3.60  33 3.60  34 3.60  35 3.60  36 3.60  37 3.60  38 3.60
   2  0.500  0.500  0.500-  13 3.52  14 3.52  15 3.52  16 3.52  21 3.52  22 3.52  23 3.52  24 3.52
                            43 3.60  44 3.60  45 3.60  46 3.60  47 3.60  48 3.60  49 3.60  50 3.60
   3  0.250  0.496  0.000-  31 3.67  33 3.67  49 3.68  50 3.68  47 3.71  48 3.71  32 3.72  34 3.72

   4  0.750  0.500  0.000-  31 3.69  32 3.69  33 3.69  34 3.69  47 3.69  48 3.69  49 3.69  50 3.69

   5  0.000  0.250  0.500-  43 3.69  44 3.69  45 3.69  46 3.69  35 3.69  36 3.69  37 3.69  38 3.69

   6  0.000  0.750  0.500-  43 3.69  44 3.69  45 3.69  46 3.69  35 3.69  36 3.69  37 3.69  38 3.69

   7  0.500  0.000  0.250-  39 3.69  40 3.69  41 3.69  42 3.69  51 3.69  52 3.69  53 3.69  54 3.69

   8  0.500  0.000  0.750-  39 3.69  40 3.69  41 3.69  42 3.69  51 3.69  52 3.69  53 3.69  54 3.69

   9  0.186  0.186  0.186-  14 2.44  31 2.54  35 2.54  39 2.54   1 3.52
  10  0.814  0.814  0.186-  13 2.44  32 2.54  37 2.54  42 2.54   1 3.52
  11  0.814  0.186  0.814-  15 2.44  33 2.54  38 2.54  40 2.54   1 3.52
  12  0.186  0.814  0.814-  16 2.44  34 2.54  36 2.54  41 2.54   1 3.52
  13  0.686  0.686  0.314-  10 2.44  43 2.54  47 2.54  51 2.54   2 3.52
  14  0.314  0.314  0.314-   9 2.44  44 2.54  49 2.54  54 2.54   2 3.52
  15  0.686  0.314  0.686-  11 2.44  45 2.54  50 2.54  52 2.54   2 3.52
  16  0.314  0.686  0.686-  12 2.44  46 2.54  48 2.54  53 2.54   2 3.52
  17  0.814  0.814  0.814-  22 2.44  34 2.54  38 2.54  42 2.54   1 3.52
  18  0.186  0.186  0.814-  21 2.44  33 2.54  36 2.54  39 2.54   1 3.52
  19  0.186  0.814  0.186-  23 2.44  32 2.54  35 2.54  41 2.54   1 3.52
  20  0.814  0.186  0.186-  24 2.44  31 2.54  37 2.54  40 2.54   1 3.52
  21  0.314  0.314  0.686-  18 2.44  46 2.54  50 2.54  54 2.54   2 3.52
  22  0.686  0.686  0.686-  17 2.44  45 2.54  48 2.54  51 2.54   2 3.52
  23  0.314  0.686  0.314-  19 2.44  44 2.54  47 2.54  53 2.54   2 3.52
  24  0.686  0.314  0.314-  20 2.44  43 2.54  49 2.54  52 2.54   2 3.52
  25  0.250  0.000  0.500-  35 2.56  36 2.56  53 2.56  54 2.56
  26  0.750  0.000  0.500-  37 2.56  38 2.56  51 2.56  52 2.56
  27  0.500  0.250  0.000-  39 2.56  40 2.56  49 2.56  50 2.56
  28  0.500  0.750  0.000-  41 2.56  42 2.56  47 2.56  48 2.56
  29  0.004  0.500  0.250-  44 2.53  32 2.56  31 2.56  43 2.60
  30  0.000  0.500  0.750-  33 2.56  34 2.56  45 2.56  46 2.56
  31  0.000  0.307  0.118-   9 2.54  20 2.54  29 2.56  33 2.58   1 3.60   3 3.67   4 3.69
  32  0.000  0.693  0.118-  10 2.54  19 2.54  29 2.56  34 2.58   1 3.60   4 3.69   3 3.72
  33  0.000  0.307  0.882-  11 2.54  18 2.54  30 2.56  31 2.58   1 3.60   3 3.67   4 3.69
  34  0.000  0.693  0.882-  12 2.54  17 2.54  30 2.56  32 2.58   1 3.60   4 3.69   3 3.72
  35  0.118  0.000  0.307-   9 2.54  19 2.54  25 2.56  37 2.58   1 3.60   5 3.69   6 3.69
  36  0.118  0.000  0.693-  12 2.54  18 2.54  25 2.56  38 2.58   1 3.60   5 3.69   6 3.69
  37  0.882  0.000  0.307-  10 2.54  20 2.54  26 2.56  35 2.58   1 3.60   5 3.69   6 3.69
  38  0.882  0.000  0.693-  11 2.54  17 2.54  26 2.56  36 2.58   1 3.60   5 3.69   6 3.69
  39  0.307  0.118  0.000-   9 2.54  18 2.54  27 2.56  41 2.58   1 3.60   7 3.69   8 3.69
  40  0.693  0.118  0.000-  11 2.54  20 2.54  27 2.56  42 2.58   1 3.60   7 3.69   8 3.69
  41  0.307  0.882  0.000-  12 2.54  19 2.54  28 2.56  39 2.58   1 3.60   7 3.69   8 3.69
  42  0.693  0.882  0.000-  10 2.54  17 2.54  28 2.56  40 2.58   1 3.60   7 3.69   8 3.69
  43  0.807  0.500  0.382-  13 2.54  24 2.54  45 2.58  29 2.60   2 3.60   5 3.69   6 3.69
  44  0.193  0.500  0.382-  29 2.53  23 2.54  14 2.54  46 2.58   2 3.60   5 3.69   6 3.69
  45  0.807  0.500  0.618-  15 2.54  22 2.54  30 2.56  43 2.58   2 3.60   5 3.69   6 3.69
  46  0.193  0.500  0.618-  16 2.54  21 2.54  30 2.56  44 2.58   2 3.60   5 3.69   6 3.69
  47  0.500  0.618  0.193-  13 2.54  23 2.54  28 2.56  49 2.58   2 3.60   4 3.69   3 3.71
  48  0.500  0.618  0.807-  16 2.54  22 2.54  28 2.56  50 2.58   2 3.60   4 3.69   3 3.71
  49  0.500  0.382  0.193-  14 2.54  24 2.54  27 2.56  47 2.58   2 3.60   3 3.68   4 3.69
  50  0.500  0.382  0.807-  15 2.54  21 2.54  27 2.56  48 2.58   2 3.60   3 3.68   4 3.69
  51  0.618  0.807  0.500-  13 2.54  22 2.54  26 2.56  53 2.58   2 3.60   7 3.69   8 3.69
  52  0.618  0.193  0.500-  15 2.54  24 2.54  26 2.56  54 2.58   2 3.60   7 3.69   8 3.69
  53  0.382  0.807  0.500-  16 2.54  23 2.54  25 2.56  51 2.58   2 3.60   7 3.69   8 3.69
  54  0.382  0.193  0.500-  14 2.54  21 2.54  25 2.56  52 2.58   2 3.60   7 3.69   8 3.69
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.9540000000
  
  Lattice vectors:
  
 A1 = (  10.9540000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.9540000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.9540000000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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 cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 irot  :   1
 --------------------------------------------------------------------
 isymop:   1   0   0
           0   1   0
           0   0   1

 gtrans:     0.0000000     0.0000000     0.0000000

 ptrans:     0.0000000     0.0000000     0.0000000
 rotmap:
 (   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) 
 
 
 KPOINTS: 4x4x4 Monkhorst-Pack grid               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     32 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      2.000000
  0.375000  0.125000  0.125000      2.000000
 -0.375000  0.125000  0.125000      2.000000
 -0.125000  0.125000  0.125000      2.000000
  0.125000  0.375000  0.125000      2.000000
  0.375000  0.375000  0.125000      2.000000
 -0.375000  0.375000  0.125000      2.000000
 -0.125000  0.375000  0.125000      2.000000
  0.125000 -0.375000  0.125000      2.000000
  0.375000 -0.375000  0.125000      2.000000
 -0.375000 -0.375000  0.125000      2.000000
 -0.125000 -0.375000  0.125000      2.000000
  0.125000 -0.125000  0.125000      2.000000
  0.375000 -0.125000  0.125000      2.000000
 -0.375000 -0.125000  0.125000      2.000000
 -0.125000 -0.125000  0.125000      2.000000
  0.125000  0.125000  0.375000      2.000000
  0.375000  0.125000  0.375000      2.000000
 -0.375000  0.125000  0.375000      2.000000
 -0.125000  0.125000  0.375000      2.000000
  0.125000  0.375000  0.375000      2.000000
  0.375000  0.375000  0.375000      2.000000
 -0.375000  0.375000  0.375000      2.000000
 -0.125000  0.375000  0.375000      2.000000
  0.125000 -0.375000  0.375000      2.000000
  0.375000 -0.375000  0.375000      2.000000
 -0.375000 -0.375000  0.375000      2.000000
 -0.125000 -0.375000  0.375000      2.000000
  0.125000 -0.125000  0.375000      2.000000
  0.375000 -0.125000  0.375000      2.000000
 -0.375000 -0.125000  0.375000      2.000000
 -0.125000 -0.125000  0.375000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      2.000000
  0.375000  0.125000  0.125000      2.000000
 -0.375000  0.125000  0.125000      2.000000
 -0.125000  0.125000  0.125000      2.000000
  0.125000  0.375000  0.125000      2.000000
  0.375000  0.375000  0.125000      2.000000
 -0.375000  0.375000  0.125000      2.000000
 -0.125000  0.375000  0.125000      2.000000
  0.125000 -0.375000  0.125000      2.000000
  0.375000 -0.375000  0.125000      2.000000
 -0.375000 -0.375000  0.125000      2.000000
 -0.125000 -0.375000  0.125000      2.000000
  0.125000 -0.125000  0.125000      2.000000
  0.375000 -0.125000  0.125000      2.000000
 -0.375000 -0.125000  0.125000      2.000000
 -0.125000 -0.125000  0.125000      2.000000
  0.125000  0.125000  0.375000      2.000000
  0.375000  0.125000  0.375000      2.000000
 -0.375000  0.125000  0.375000      2.000000
 -0.125000  0.125000  0.375000      2.000000
  0.125000  0.375000  0.375000      2.000000
  0.375000  0.375000  0.375000      2.000000
 -0.375000  0.375000  0.375000      2.000000
 -0.125000  0.375000  0.375000      2.000000
  0.125000 -0.375000  0.375000      2.000000
  0.375000 -0.375000  0.375000      2.000000
 -0.375000 -0.375000  0.375000      2.000000
 -0.125000 -0.375000  0.375000      2.000000
  0.125000 -0.125000  0.375000      2.000000
  0.375000 -0.125000  0.375000      2.000000
 -0.375000 -0.125000  0.375000      2.000000
 -0.125000 -0.125000  0.375000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     32   k-points in BZ     NKDIM =     32   number of bands    NBANDS=    424
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 262144
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 100064
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  128
   support grid    NGXF=   256 NGYF=  256 NGZF=  256
   ions per type =               8  16  30
 NGX,Y,Z   is equivalent  to a cutoff of   9.71,  9.71,  9.71 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  19.43, 19.43, 19.43 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
 SYSTEM =  BGG_disp                                
 POSCAR =  BGG_0.04_-3y_+29x                       

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

 Electronic Relaxation 1
   ENCUT  =  320.0 eV  23.52 Ry    4.85 a.u.  15.98 15.98 15.98*2*pi/ulx,y,z
   ENINI  =  320.0     initial cutoff
   ENAUG  =  531.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-07   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 =****** mass=  -0.274E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 137.33 69.72 72.61
  Ionic Valenz
   ZVAL   =  10.00 13.00 14.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     708.0000    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 =     2;   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=      T    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 =  0.59E-12  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.34       164.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.332027  2.517167 24.140779  1.774297
  Thomas-Fermi vector in A             =   2.460994
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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

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



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


 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           70
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   0.20


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


  energy-cutoff  :      320.00
  volume of cell :     1314.37
      direct lattice vectors                 reciprocal lattice vectors
    10.954000000  0.000000000  0.000000000     0.091290853  0.000000000  0.000000000
     0.000000000 10.954000000  0.000000000     0.000000000  0.091290853  0.000000000
     0.000000000  0.000000000 10.954000000     0.000000000  0.000000000  0.091290853

  length of vectors
    10.954000000 10.954000000 10.954000000     0.091290853  0.091290853  0.091290853


 
 k-points in units of 2pi/SCALE and weight: 4x4x4 Monkhorst-Pack grid               
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.031
  -0.37500000  0.12500000  0.12500000       0.031
  -0.12500000  0.12500000  0.12500000       0.031
   0.12500000  0.37500000  0.12500000       0.031
   0.37500000  0.37500000  0.12500000       0.031
  -0.37500000  0.37500000  0.12500000       0.031
  -0.12500000  0.37500000  0.12500000       0.031
   0.12500000 -0.37500000  0.12500000       0.031
   0.37500000 -0.37500000  0.12500000       0.031
  -0.37500000 -0.37500000  0.12500000       0.031
  -0.12500000 -0.37500000  0.12500000       0.031
   0.12500000 -0.12500000  0.12500000       0.031
   0.37500000 -0.12500000  0.12500000       0.031
  -0.37500000 -0.12500000  0.12500000       0.031
  -0.12500000 -0.12500000  0.12500000       0.031
   0.12500000  0.12500000  0.37500000       0.031
   0.37500000  0.12500000  0.37500000       0.031
  -0.37500000  0.12500000  0.37500000       0.031
  -0.12500000  0.12500000  0.37500000       0.031
   0.12500000  0.37500000  0.37500000       0.031
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.031
  -0.12500000  0.37500000  0.37500000       0.031
   0.12500000 -0.37500000  0.37500000       0.031
   0.37500000 -0.37500000  0.37500000       0.031
  -0.37500000 -0.37500000  0.37500000       0.031
  -0.12500000 -0.37500000  0.37500000       0.031
   0.12500000 -0.12500000  0.37500000       0.031
   0.37500000 -0.12500000  0.37500000       0.031
  -0.37500000 -0.12500000  0.37500000       0.031
  -0.12500000 -0.12500000  0.37500000       0.031
 
 k-points in reciprocal lattice and weights: 4x4x4 Monkhorst-Pack grid               
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.031
  -0.37500000  0.12500000  0.12500000       0.031
  -0.12500000  0.12500000  0.12500000       0.031
   0.12500000  0.37500000  0.12500000       0.031
   0.37500000  0.37500000  0.12500000       0.031
  -0.37500000  0.37500000  0.12500000       0.031
  -0.12500000  0.37500000  0.12500000       0.031
   0.12500000 -0.37500000  0.12500000       0.031
   0.37500000 -0.37500000  0.12500000       0.031
  -0.37500000 -0.37500000  0.12500000       0.031
  -0.12500000 -0.37500000  0.12500000       0.031
   0.12500000 -0.12500000  0.12500000       0.031
   0.37500000 -0.12500000  0.12500000       0.031
  -0.37500000 -0.12500000  0.12500000       0.031
  -0.12500000 -0.12500000  0.12500000       0.031
   0.12500000  0.12500000  0.37500000       0.031
   0.37500000  0.12500000  0.37500000       0.031
  -0.37500000  0.12500000  0.37500000       0.031
  -0.12500000  0.12500000  0.37500000       0.031
   0.12500000  0.37500000  0.37500000       0.031
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.031
  -0.12500000  0.37500000  0.37500000       0.031
   0.12500000 -0.37500000  0.37500000       0.031
   0.37500000 -0.37500000  0.37500000       0.031
  -0.37500000 -0.37500000  0.37500000       0.031
  -0.12500000 -0.37500000  0.37500000       0.031
   0.12500000 -0.12500000  0.37500000       0.031
   0.37500000 -0.12500000  0.37500000       0.031
  -0.37500000 -0.12500000  0.37500000       0.031
  -0.12500000 -0.12500000  0.37500000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.25000000  0.49634837  0.00000000
   0.75000000  0.50000000  0.00000000
   0.00000000  0.25000000  0.50000000
   0.00000000  0.75000000  0.50000000
   0.50000000  0.00000000  0.25000000
   0.50000000  0.00000000  0.75000000
   0.18572467  0.18572467  0.18572467
   0.81427533  0.81427533  0.18572467
   0.81427533  0.18572467  0.81427533
   0.18572467  0.81427533  0.81427533
   0.68572467  0.68572467  0.31427533
   0.31427533  0.31427533  0.31427533
   0.68572467  0.31427533  0.68572467
   0.31427533  0.68572467  0.68572467
   0.81427533  0.81427533  0.81427533
   0.18572467  0.18572467  0.81427533
   0.18572467  0.81427533  0.18572467
   0.81427533  0.18572467  0.18572467
   0.31427533  0.31427533  0.68572467
   0.68572467  0.68572467  0.68572467
   0.31427533  0.68572467  0.31427533
   0.68572467  0.31427533  0.31427533
   0.25000000  0.00000000  0.50000000
   0.75000000  0.00000000  0.50000000
   0.50000000  0.25000000  0.00000000
   0.50000000  0.75000000  0.00000000
   0.00365163  0.50000000  0.25000000
   0.00000000  0.50000000  0.75000000
   0.00000000  0.30679744  0.11776541
   0.00000000  0.69320256  0.11776541
   0.00000000  0.30679744  0.88223459
   0.00000000  0.69320256  0.88223459
   0.11776541  0.00000000  0.30679744
   0.11776541  0.00000000  0.69320256
   0.88223459  0.00000000  0.30679744
   0.88223459  0.00000000  0.69320256
   0.30679744  0.11776541  0.00000000
   0.69320256  0.11776541  0.00000000
   0.30679744  0.88223459  0.00000000
   0.69320256  0.88223459  0.00000000
   0.80679744  0.50000000  0.38223459
   0.19320256  0.50000000  0.38223459
   0.80679744  0.50000000  0.61776541
   0.19320256  0.50000000  0.61776541
   0.50000000  0.61776541  0.19320256
   0.50000000  0.61776541  0.80679744
   0.50000000  0.38223459  0.19320256
   0.50000000  0.38223459  0.80679744
   0.61776541  0.80679744  0.50000000
   0.61776541  0.19320256  0.50000000
   0.38223459  0.80679744  0.50000000
   0.38223459  0.19320256  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   5.47700000  5.47700000  5.47700000
   2.73850000  5.43700000  0.00000000
   8.21550000  5.47700000  0.00000000
   0.00000000  2.73850000  5.47700000
   0.00000000  8.21550000  5.47700000
   5.47700000  0.00000000  2.73850000
   5.47700000  0.00000000  8.21550000
   2.03442800  2.03442800  2.03442800
   8.91957200  8.91957200  2.03442800
   8.91957200  2.03442800  8.91957200
   2.03442800  8.91957200  8.91957200
   7.51142800  7.51142800  3.44257200
   3.44257200  3.44257200  3.44257200
   7.51142800  3.44257200  7.51142800
   3.44257200  7.51142800  7.51142800
   8.91957200  8.91957200  8.91957200
   2.03442800  2.03442800  8.91957200
   2.03442800  8.91957200  2.03442800
   8.91957200  2.03442800  2.03442800
   3.44257200  3.44257200  7.51142800
   7.51142800  7.51142800  7.51142800
   3.44257200  7.51142800  3.44257200
   7.51142800  3.44257200  3.44257200
   2.73850000  0.00000000  5.47700000
   8.21550000  0.00000000  5.47700000
   5.47700000  2.73850000  0.00000000
   5.47700000  8.21550000  0.00000000
   0.04000000  5.47700000  2.73850000
   0.00000000  5.47700000  8.21550000
   0.00000000  3.36065914  1.29000232
   0.00000000  7.59334086  1.29000232
   0.00000000  3.36065914  9.66399768
   0.00000000  7.59334086  9.66399768
   1.29000232  0.00000000  3.36065914
   1.29000232  0.00000000  7.59334086
   9.66399768  0.00000000  3.36065914
   9.66399768  0.00000000  7.59334086
   3.36065914  1.29000232  0.00000000
   7.59334086  1.29000232  0.00000000
   3.36065914  9.66399768  0.00000000
   7.59334086  9.66399768  0.00000000
   8.83765914  5.47700000  4.18699768
   2.11634086  5.47700000  4.18699768
   8.83765914  5.47700000  6.76700232
   2.11634086  5.47700000  6.76700232
   5.47700000  6.76700232  2.11634086
   5.47700000  6.76700232  8.83765914
   5.47700000  4.18699768  2.11634086
   5.47700000  4.18699768  8.83765914
   6.76700232  8.83765914  5.47700000
   6.76700232  2.11634086  5.47700000
   4.18699768  8.83765914  5.47700000
   4.18699768  2.11634086  5.47700000
 


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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:   17068
 k-point  2 :   0.3750 0.1250 0.1250  plane waves:   17086
 k-point  3 :  -0.3750 0.1250 0.1250  plane waves:   17086
 k-point  4 :  -0.1250 0.1250 0.1250  plane waves:   17068
 k-point  5 :   0.1250 0.3750 0.1250  plane waves:   17086
 k-point  6 :   0.3750 0.3750 0.1250  plane waves:   17086
 k-point  7 :  -0.3750 0.3750 0.1250  plane waves:   17086
 k-point  8 :  -0.1250 0.3750 0.1250  plane waves:   17086
 k-point  9 :   0.1250-0.3750 0.1250  plane waves:   17086
 k-point 10 :   0.3750-0.3750 0.1250  plane waves:   17086
 k-point 11 :  -0.3750-0.3750 0.1250  plane waves:   17086
 k-point 12 :  -0.1250-0.3750 0.1250  plane waves:   17086
 k-point 13 :   0.1250-0.1250 0.1250  plane waves:   17068
 k-point 14 :   0.3750-0.1250 0.1250  plane waves:   17086
 k-point 15 :  -0.3750-0.1250 0.1250  plane waves:   17086
 k-point 16 :  -0.1250-0.1250 0.1250  plane waves:   17068
 k-point 17 :   0.1250 0.1250 0.3750  plane waves:   17086
 k-point 18 :   0.3750 0.1250 0.3750  plane waves:   17086
 k-point 19 :  -0.3750 0.1250 0.3750  plane waves:   17086
 k-point 20 :  -0.1250 0.1250 0.3750  plane waves:   17086
 k-point 21 :   0.1250 0.3750 0.3750  plane waves:   17086
 k-point 22 :   0.3750 0.3750 0.3750  plane waves:   17130
 k-point 23 :  -0.3750 0.3750 0.3750  plane waves:   17130
 k-point 24 :  -0.1250 0.3750 0.3750  plane waves:   17086
 k-point 25 :   0.1250-0.3750 0.3750  plane waves:   17086
 k-point 26 :   0.3750-0.3750 0.3750  plane waves:   17130
 k-point 27 :  -0.3750-0.3750 0.3750  plane waves:   17130
 k-point 28 :  -0.1250-0.3750 0.3750  plane waves:   17086
 k-point 29 :   0.1250-0.1250 0.3750  plane waves:   17086
 k-point 30 :   0.3750-0.1250 0.3750  plane waves:   17086
 k-point 31 :  -0.3750-0.1250 0.3750  plane waves:   17086
 k-point 32 :  -0.1250-0.1250 0.3750  plane waves:   17086

 maximum and minimum number of plane-waves per node :      2179     2092

 maximum number of plane-waves:     17130
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   15
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

 WARNING: aliasing errors must be expected set NGX to  66 to avoid them
 WARNING: aliasing errors must be expected set NGY to  66 to avoid them
 NGZ is ok and might be reduce to  64
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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 on root node   132823. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31608. kBytes
   fftplans  :       5797. kBytes
   grid      :       3440. kBytes
   one-center:        108. kBytes
   wavefun   :      61870. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 31
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  29791 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     708.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2561 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.162
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

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


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


    POTLOK:  cpu time    0.06: real time    0.07
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time   51.11: real time   51.28
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   51.25: real time   52.36

 eigenvalue-minimisations  : 27800
 total energy-change (2. order) : 0.1055924E+05  (-0.1800220E+05)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35846.79675859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.43987677
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00604572
  eigenvalues    EBANDS =      1306.87876114
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =     10559.24003524 eV

  energy without entropy =    10559.24608096  energy(sigma->0) =    10559.24154667


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




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


     EDDAV:  cpu time   50.44: real time   50.73
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   50.45: real time   52.76

 eigenvalue-minimisations  : 27136
 total energy-change (2. order) :-0.8168962E+04  (-0.7778915E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35846.79675859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.43987677
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00449407
  eigenvalues    EBANDS =     -6862.08442911
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      2390.27839665 eV

  energy without entropy =     2390.28289072  energy(sigma->0) =     2390.27952016


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




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


     EDDAV:  cpu time   52.52: real time   53.04
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   52.53: real time   53.81

 eigenvalue-minimisations  : 27632
 total energy-change (2. order) :-0.2233597E+04  (-0.2119930E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35846.79675859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.43987677
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00725891
  eigenvalues    EBANDS =     -9095.67849540
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =       156.68156551 eV

  energy without entropy =      156.68882443  energy(sigma->0) =      156.68338024


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




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


     EDDAV:  cpu time   56.29: real time   56.47
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   56.30: real time   58.44

 eigenvalue-minimisations  : 31072
 total energy-change (2. order) :-0.3521351E+03  (-0.3357275E+03)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35846.79675859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.43987677
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00915594
  eigenvalues    EBANDS =     -9447.83005278
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -195.45357702 eV

  energy without entropy =     -195.46273296  energy(sigma->0) =     -195.45586600


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




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


     EDDAV:  cpu time   55.80: real time   55.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.93: real time    0.93
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   56.75: real time   57.81

 eigenvalue-minimisations  : 31296
 total energy-change (2. order) :-0.2462731E+02  (-0.2420289E+02)
 number of electron     708.0000037 magnetization 
 augmentation part      378.1180559 magnetization 

 Broyden mixing:
  rms(total) = 0.12032E+01    rms(broyden)= 0.12021E+01
  rms(prec ) = 0.16244E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35846.79675859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.43987677
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00830994
  eigenvalues    EBANDS =     -9472.45651602
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -220.08088626 eV

  energy without entropy =     -220.08919620  energy(sigma->0) =     -220.08296374


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   74.63: real time   74.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   75.68: real time   78.53

 eigenvalue-minimisations  : 46000
 total energy-change (2. order) : 0.1181444E+01  (-0.1751636E+01)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5224883 magnetization 

 Broyden mixing:
  rms(total) = 0.63835E+00    rms(broyden)= 0.63829E+00
  rms(prec ) = 0.83166E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9926
  1.9926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35794.60043733
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.95049871
  PAW double counting   =     75693.19062756   -94180.20674745
  entropy T*S    EENTRO =         0.01934205
  eigenvalues    EBANDS =     -9481.60084859
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.89944212 eV

  energy without entropy =     -218.91878417  energy(sigma->0) =     -218.90427763


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   59.10: real time   59.61
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   60.14: real time   62.85

 eigenvalue-minimisations  : 32976
 total energy-change (2. order) : 0.5916595E+00  (-0.3337205E+00)
 number of electron     708.0000037 magnetization 
 augmentation part      377.6765872 magnetization 

 Broyden mixing:
  rms(total) = 0.15805E+00    rms(broyden)= 0.15801E+00
  rms(prec ) = 0.20198E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  1.0948  2.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35746.63203256
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3395.17973410
  PAW double counting   =     76770.32642715   -95307.70120725
  entropy T*S    EENTRO =         0.00782515
  eigenvalues    EBANDS =     -9473.83665217
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.30778265 eV

  energy without entropy =     -218.31560780  energy(sigma->0) =     -218.30973894


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.07: real time    0.07
     EDDAV:  cpu time   62.44: real time   62.68
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.91: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   63.50: real time   65.61

 eigenvalue-minimisations  : 35768
 total energy-change (2. order) :-0.2676154E-01  (-0.5756941E-01)
 number of electron     708.0000037 magnetization 
 augmentation part      377.6086037 magnetization 

 Broyden mixing:
  rms(total) = 0.48751E-01    rms(broyden)= 0.48730E-01
  rms(prec ) = 0.62682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6490
  2.4232  1.0269  1.4969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35731.47434898
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.26630362
  PAW double counting   =     77024.21458600   -95588.16572013
  entropy T*S    EENTRO =         0.00673879
  eigenvalues    EBANDS =     -9461.53022643
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.33454419 eV

  energy without entropy =     -218.34128298  energy(sigma->0) =     -218.33622889


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   62.95: real time   63.19
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   64.00: real time   66.88

 eigenvalue-minimisations  : 36888
 total energy-change (2. order) :-0.7710485E-02  (-0.7767655E-02)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5940015 magnetization 

 Broyden mixing:
  rms(total) = 0.23114E-01    rms(broyden)= 0.23110E-01
  rms(prec ) = 0.28848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6189
  2.5533  1.8605  1.0310  1.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35726.54926418
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.11976759
  PAW double counting   =     77048.01230118   -95616.98688162
  entropy T*S    EENTRO =         0.00703605
  eigenvalues    EBANDS =     -9461.29333664
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34225468 eV

  energy without entropy =     -218.34929073  energy(sigma->0) =     -218.34401369


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   61.96: real time   62.23
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.94: real time    0.95
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   63.04: real time   65.85

 eigenvalue-minimisations  : 36304
 total energy-change (2. order) :-0.2334404E-02  (-0.1396406E-02)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5882464 magnetization 

 Broyden mixing:
  rms(total) = 0.75347E-02    rms(broyden)= 0.75318E-02
  rms(prec ) = 0.94940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5520
  2.6658  2.0272  1.1099  1.1099  0.8471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35723.50232196
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.05981881
  PAW double counting   =     77046.36113970   -95617.75393791
  entropy T*S    EENTRO =         0.00767620
  eigenvalues    EBANDS =     -9461.86508687
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34458908 eV

  energy without entropy =     -218.35226529  energy(sigma->0) =     -218.34650813


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   58.65: real time   58.85
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.93: real time    0.93
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   59.71: real time   62.13

 eigenvalue-minimisations  : 33416
 total energy-change (2. order) :-0.5425792E-03  (-0.3905389E-03)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5890511 magnetization 

 Broyden mixing:
  rms(total) = 0.40767E-02    rms(broyden)= 0.40753E-02
  rms(prec ) = 0.51868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5798
  2.6827  2.1823  1.6676  1.0915  1.0915  0.7633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35723.36759961
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.05437326
  PAW double counting   =     77044.04714146   -95615.71725006
  entropy T*S    EENTRO =         0.00781635
  eigenvalues    EBANDS =     -9461.71773600
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34513166 eV

  energy without entropy =     -218.35294801  energy(sigma->0) =     -218.34708575


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   63.80: real time   64.15
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.93: real time    0.93
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   64.86: real time   67.29

 eigenvalue-minimisations  : 36312
 total energy-change (2. order) :-0.1887659E-03  (-0.1751669E-03)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5902759 magnetization 

 Broyden mixing:
  rms(total) = 0.17565E-02    rms(broyden)= 0.17556E-02
  rms(prec ) = 0.21948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5435
  2.7547  2.4865  1.8417  1.0800  1.0800  0.8971  0.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35723.82463268
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.06051213
  PAW double counting   =     77039.91054436   -95611.26508147
  entropy T*S    EENTRO =         0.00779293
  eigenvalues    EBANDS =     -9461.58257864
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34532043 eV

  energy without entropy =     -218.35311335  energy(sigma->0) =     -218.34726866


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   59.46: real time   59.69
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   60.51: real time   63.05

 eigenvalue-minimisations  : 33896
 total energy-change (2. order) :-0.2473780E-04  (-0.2931127E-04)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5913478 magnetization 

 Broyden mixing:
  rms(total) = 0.71944E-03    rms(broyden)= 0.71879E-03
  rms(prec ) = 0.95578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4847
  2.8362  2.4677  1.7067  1.0862  1.0862  1.0020  1.0020  0.6906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35723.98853128
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.06503722
  PAW double counting   =     77037.79775518   -95608.96886901
  entropy T*S    EENTRO =         0.00778010
  eigenvalues    EBANDS =     -9461.60664032
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34534517 eV

  energy without entropy =     -218.35312527  energy(sigma->0) =     -218.34729019


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   68.94: real time   69.18
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   69.99: real time   72.24

 eigenvalue-minimisations  : 41696
 total energy-change (2. order) :-0.7546943E-05  (-0.9377221E-05)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5911003 magnetization 

 Broyden mixing:
  rms(total) = 0.37681E-03    rms(broyden)= 0.37660E-03
  rms(prec ) = 0.47336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
  2.9792  2.5156  1.8194  1.8194  1.0680  1.0680  0.9695  0.8937  0.6458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35724.04205758
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.06857475
  PAW double counting   =     77037.47840964   -95608.65851459
  entropy T*S    EENTRO =         0.00778795
  eigenvalues    EBANDS =     -9461.54767581
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34535271 eV

  energy without entropy =     -218.35314066  energy(sigma->0) =     -218.34729970


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   56.22: real time   56.40
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.94
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   57.28: real time   59.19

 eigenvalue-minimisations  : 31656
 total energy-change (2. order) :-0.6902847E-06  (-0.1382152E-05)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5912062 magnetization 

 Broyden mixing:
  rms(total) = 0.13558E-03    rms(broyden)= 0.13517E-03
  rms(prec ) = 0.17195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4767
  3.0591  2.5767  1.9546  1.5569  1.1942  1.0661  1.0661  0.9345  0.7199  0.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35724.10694629
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.07087819
  PAW double counting   =     77037.35218113   -95608.51532262
  entropy T*S    EENTRO =         0.00779229
  eigenvalues    EBANDS =     -9461.50205903
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34535340 eV

  energy without entropy =     -218.35314569  energy(sigma->0) =     -218.34730148


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   58.89: real time   59.10
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.92: real time    0.92
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   59.94: real time   60.73

 eigenvalue-minimisations  : 33528
 total energy-change (2. order) :-0.2939778E-06  (-0.4662903E-06)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5911345 magnetization 

 Broyden mixing:
  rms(total) = 0.88497E-04    rms(broyden)= 0.88019E-04
  rms(prec ) = 0.10237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4210
  3.0907  2.5889  2.0151  1.3959  1.3959  1.0830  1.0830  0.9276  0.7232  0.7232
  0.6045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35724.12874292
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.07127607
  PAW double counting   =     77037.35382771   -95608.50918876
  entropy T*S    EENTRO =         0.00779136
  eigenvalues    EBANDS =     -9461.48844011
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34535370 eV

  energy without entropy =     -218.35314506  energy(sigma->0) =     -218.34730154


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time   61.58: real time   62.14
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.93: real time    0.93
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   62.64: real time   66.05

 eigenvalue-minimisations  : 34648
 total energy-change (2. order) :-0.1262524E-06  (-0.1214249E-06)
 number of electron     708.0000037 magnetization 
 augmentation part      377.5911644 magnetization 

 Broyden mixing:
  rms(total) = 0.62751E-04    rms(broyden)= 0.62139E-04
  rms(prec ) = 0.71702E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  3.1247  2.5869  2.0026  1.5540  1.5540  1.1378  1.1378  0.9717  0.9579  0.9579
  0.6478  0.5514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4778.91427652
  Ewald energy   TEWEN  =    -62513.04573792
  -1/2 Hartree   DENC   =    -35724.13048524
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.07127704
  PAW double counting   =     77037.36929449   -95608.52159433
  entropy T*S    EENTRO =         0.00779159
  eigenvalues    EBANDS =     -9461.48976031
  atomic energy  EATOM  =    117878.47958434
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34535382 eV

  energy without entropy =     -218.35314541  energy(sigma->0) =     -218.34730172


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




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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.06: real time    0.06
