 vasp.5.3.5 31Mar14 (build Jun 29 2016 14:45:05) complex                        
  
 executed on             LinuxIFC date 2017.04.13  00:22:08
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE O_h 06Feb2004                 
 POTCAR:   PAW_PBE Al 04Jan2001                   
 POTCAR:   PAW_PBE Ca_pv 06Sep2000                
 POTCAR:    PAW_PBE O_h 06Feb2004                 
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O_h 06Feb2004                                               
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .800    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =     .741    wigner-seitz radius (au A)           
   ENMAX  =  700.000; ENMIN  =  500.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  888.804                                                            
   DEXC   =     .000                                                            
   RMAX   =    1.666    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.125    radius for radial grids                                 
   QCUT   =   -7.501; QGAM   =   15.002    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.100                                                     
     0   .000     23  1.100                                                     
     1   .000     23  1.100                                                     
     1   .000     23  1.100                                                     
     2   .000      7  1.100                                                     
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE Al 04Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.041                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   QCUT   =   -4.203; QGAM   =    8.405    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE Ca_pv 06Sep2000                
   VRHFIN =Ca: p6s2d0.01                                                        
   LEXCH  = PE                                                                  
   EATOM  =   612.5326 eV,   45.0199 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.300    partial core radius                                     
   POMASS =   40.078; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    3.000    outmost cutoff radius                                   
   RWIGS  =    3.300; RWIGS  =    1.746    wigner-seitz radius (au A)           
   ENMAX  =  119.554; ENMIN  =   89.665 eV                                      
   RCLOC  =    1.709    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  325.799                                                            
   DEXC   =    -.003                                                            
   RMAX   =    4.217    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.090    radius for radial grids                                 
   QCUT   =   -2.964; QGAM   =    5.929    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     1   .000     23  3.000                                                     
     1   .100     23  3.000                                                     
     0   .000     23  3.000                                                     
     0   .000     23  3.000                                                     
     2   .000     23  3.000                                                     
     2   .000     23  3.000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           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=           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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 15.73, 31.81] = [ 69.32,283.35] Ry 
 Optimized for a Real-space Cutoff    0.83 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    15.734     3.352    0.23E-04    0.59E-05    0.20E-07
   0      8    15.734   163.154    0.18E-03    0.18E-03    0.11E-06
   1      7    15.734     1.687    0.14E-04    0.52E-04    0.52E-07
   1      7    15.734    55.558    0.73E-04    0.30E-03    0.14E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 15.87, 31.95] = [ 70.56,285.78] Ry 
 Optimized for a Real-space Cutoff    1.05 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    15.874    13.410    0.10E-04    0.49E-05    0.36E-08
   0     10    15.874   140.052    0.33E-04    0.64E-04    0.13E-06
   1     10    15.874     9.624    0.14E-04    0.28E-05    0.22E-07
   1     10    15.874    53.353    0.90E-04    0.37E-04    0.12E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.47
 optimisation between [QCUT,QGAM] = [ 15.96, 32.05] = [ 71.37,287.71] Ry 
 Optimized for a Real-space Cutoff  ****** Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     19    15.964    10.124         NaN         NaN         NaN
   1     19    15.964    15.688         NaN         NaN         NaN
   0     19    15.964    30.891         NaN         NaN         NaN
   0     19    15.964    82.306         NaN         NaN         NaN
   2     19    15.964     5.654         NaN         NaN         NaN
   2     19    15.964    12.029         NaN         NaN         NaN
 WARNING: PSMAXN for non-local potential too small
          PSMAXN should be >   16.0379707585488       NTYP=           3
  PAW_PBE O_h 06Feb2004                 :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
 PAW_PBE Al 04Jan2001                   :
 energy of atom  2       EATOM=  -53.5387
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
 PAW_PBE Ca_pv 06Sep2000                :
 energy of atom  3       EATOM= -612.5326
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
 
 
 POSCAR: Ca24 Al28 O66                           
  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

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using FIRE optimizer
 OPT: FIRE, Init
 OPT: FIRE, MAXMOVE       0.02000
 OPT: FIRE, TIMESTEP      0.01000
 OPT: FIRE, FTIMEMAX      0.10000
 OPT: FIRE, FTIMEINC      1.10000
 OPT: FIRE, FTIMEDEC      0.50000
 OPT: FIRE, FALPHADEC     0.99000
 OPT: FIRE, FALPHA        0.10000
 OPT: FIRE, FNMIN         3
 
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ca24 Al28 O66                           
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.846  0.280  0.178-  76 1.76  87 1.79  97 2.37  96 2.43
   2  0.965  0.691  0.473-  92 1.75  85 1.78  98 2.41 113 2.47
   3  0.963  0.809  0.275-  92 1.76  86 1.79 105 2.36 113 2.50
   4  0.570  0.806  0.557-  91 1.73  99 2.35 106 2.40 117 2.50
   5  0.067  0.182  0.687-  68 1.75 109 2.42 103 2.43 116 2.45
   6  0.288  0.352  0.935-  75 1.76  70 1.80 102 2.36 116 2.56
   7  0.809  0.465  0.027-  76 1.75  71 1.78 104 2.41 100 2.47
   8  0.780  0.654  0.322-  92 1.76  77 1.79 100 2.37  99 2.43
   9  0.691  0.035  0.527-  81 1.75  67 1.78 117 2.41 106 2.47
  10  0.942  0.097  0.091-  84 1.75  87 1.79  96 2.40 105 2.48
  11  0.154  0.720  0.178-  78 1.76  86 1.79 113 2.37 110 2.43
  12  0.465  0.191  0.973-  75 1.75  82 1.78 107 2.41  95 2.47
  13  0.191  0.535  0.027-  78 1.75  70 1.78 104 2.41 102 2.47
  14  0.306  0.930  0.943-  83 1.73 110 2.35 114 2.40 107 2.50
  15  0.309  0.537  0.225-  78 1.76  88 1.79 108 2.36 102 2.50
  16  0.933  0.818  0.687-  85 1.75 109 2.42 106 2.43 101 2.45
  17  0.182  0.933  0.313-  79 1.75 105 2.42 113 2.43 110 2.45
  18  0.852  0.212  0.565-  81 1.76  68 1.80  97 2.36 111 2.56
  19  0.818  0.067  0.313-  67 1.75 105 2.42  97 2.43  96 2.45
  20  0.691  0.463  0.225-  76 1.76  77 1.79 108 2.36 100 2.50
  21  0.346  0.780  0.678-  69 1.76  91 1.79 114 2.37 115 2.43
  22  0.694  0.070  0.943-  93 1.73  96 2.35  95 2.40 107 2.50
  23  0.939  0.393  0.671-  90 1.76  68 1.76 111 2.31
  24  0.558  0.403  0.591-  89 1.75  74 1.79 111 2.40 112 2.48
  25  0.433  0.318  0.187-  82 1.75 108 2.42 102 2.43 118 2.45
  26  0.806  0.430  0.443-  77 1.73 111 2.35  97 2.40  98 2.50
  27  0.654  0.220  0.678-  81 1.76  74 1.79  95 2.37 111 2.43
  28  0.035  0.309  0.473-  72 1.75  68 1.78  98 2.41  97 2.47
  29  0.567  0.682  0.187-  73 1.75 108 2.42 100 2.43  99 2.45
  30  0.148  0.788  0.565-  69 1.76  85 1.80 113 2.36 115 2.56
  31  0.430  0.194  0.557-  74 1.73 118 2.35 103 2.40 117 2.50
  32  0.070  0.306  0.057-  87 1.73 116 2.35 102 2.40 104 2.50
  33  0.061  0.607  0.671-  90 1.76  85 1.76 115 2.31
  34  0.000  0.500  0.250-  98 2.13 104 2.13
  35  0.607  0.939  0.329-  94 1.76  67 1.76  99 2.31
  36  0.318  0.567  0.813-  70 1.75 112 2.42 114 2.43 115 2.45
  37  0.280  0.154  0.822-  75 1.76  83 1.79 103 2.37 116 2.43
  38  0.439  0.893  0.171-  94 1.76  73 1.76 110 2.31
  39  0.682  0.433  0.813-  71 1.75 112 2.42  95 2.43 111 2.45
  40  0.194  0.570  0.443-  88 1.73 115 2.35 113 2.40  98 2.50
  41  0.648  0.288  0.065-  76 1.76  82 1.80  95 2.36  96 2.56
  42  0.058  0.903  0.091-  84 1.75  86 1.79 110 2.40 105 2.48
  43  0.212  0.148  0.435-  72 1.76  79 1.80 103 2.36 118 2.56
  44  0.597  0.558  0.409-  89 1.75  77 1.79  99 2.40 108 2.48
  45  0.893  0.561  0.829-  90 1.76  71 1.76 101 2.31
  46  0.809  0.037  0.725-  81 1.76  93 1.79 109 2.36 106 2.50
  47  0.191  0.963  0.725-  69 1.76  83 1.79 109 2.36 103 2.50
  48  0.788  0.852  0.435-  92 1.76  67 1.80 106 2.36  99 2.56
  49  0.500  0.000  0.750- 107 2.13 117 2.13
  50  0.220  0.346  0.322-  72 1.76  88 1.79 102 2.37 118 2.43
  51  0.097  0.058  0.909-  84 1.75  83 1.79 116 2.40 109 2.48
  52  0.535  0.809  0.973-  80 1.75  73 1.78 107 2.41 114 2.47
  53  0.442  0.597  0.591-  89 1.75  91 1.79 115 2.40 112 2.48
  54  0.537  0.691  0.775-  80 1.76  91 1.79 112 2.36 114 2.50
  55  0.561  0.107  0.171-  94 1.76  82 1.76  96 2.31
  56  0.930  0.694  0.057-  86 1.73 101 2.35 100 2.40 104 2.50
  57  0.107  0.439  0.829-  90 1.76  70 1.76 116 2.31
  58  0.903  0.942  0.909-  84 1.75  93 1.79 101 2.40 109 2.48
  59  0.309  0.965  0.527-  69 1.75  79 1.78 117 2.41 103 2.47
  60  0.037  0.191  0.275-  72 1.76  87 1.79 105 2.36  97 2.50
  61  0.403  0.442  0.409-  89 1.75  88 1.79 118 2.40 108 2.48
  62  0.352  0.712  0.065-  78 1.76  73 1.80 114 2.36 110 2.56
  63  0.720  0.846  0.822-  80 1.76  93 1.79 106 2.37 101 2.43
  64  0.712  0.648  0.935-  80 1.76  71 1.80 100 2.36 101 2.56
  65  0.463  0.309  0.775-  75 1.76  74 1.79 112 2.36  95 2.50
  66  0.393  0.061  0.329-  94 1.76  79 1.76 118 2.31
  67  0.731  0.983  0.393-  19 1.75  35 1.76   9 1.78  48 1.80  99 3.14 106 3.15  81 3.27  94 3.28
                            92 3.31 117 3.52  96 3.55 105 3.61  97 3.65
  68  0.983  0.269  0.607-   5 1.75  23 1.76  28 1.78  18 1.80 111 3.14  97 3.15  72 3.27  90 3.28
                            81 3.31  98 3.52 116 3.55 109 3.61 103 3.65
  69  0.250  0.874  0.624-  59 1.75  21 1.76  30 1.76  47 1.76 103 3.15 115 3.17  79 3.27  83 3.30
                            91 3.31  85 3.31 117 3.44 114 3.60 109 3.63 113 3.65
  70  0.231  0.483  0.893-  36 1.75  57 1.76  13 1.78   6 1.80 116 3.14 102 3.15  78 3.27  90 3.28
                            75 3.31 104 3.52 115 3.55 112 3.61 114 3.65
  71  0.769  0.517  0.893-  39 1.75  45 1.76   7 1.78  64 1.80 101 3.14 100 3.15  76 3.27  90 3.28
                            80 3.31 104 3.52 111 3.55 112 3.61  95 3.65
  72  0.126  0.250  0.376-  28 1.75  50 1.76  43 1.76  60 1.76  97 3.15 118 3.17  68 3.27  87 3.30
                            88 3.31  79 3.31  98 3.44 102 3.60 105 3.63 103 3.65
  73  0.483  0.769  0.107-  29 1.75  38 1.76  52 1.78  62 1.80 110 3.14 114 3.15  80 3.27  94 3.28
                            78 3.31 107 3.52  99 3.55 108 3.61 100 3.65
  74  0.518  0.270  0.643-  31 1.73  65 1.79  24 1.79  27 1.79  95 3.12 112 3.15 111 3.19  89 3.27
                            75 3.30  81 3.31 117 3.37 103 3.59 118 3.60
  75  0.374  0.250  0.876-  12 1.75  37 1.76   6 1.76  65 1.76  95 3.15 116 3.17  82 3.27  74 3.30
                            83 3.31  70 3.31 107 3.44 103 3.60 112 3.63 102 3.65
  76  0.750  0.374  0.124-   7 1.75   1 1.76  41 1.76  20 1.76 100 3.15  96 3.17  71 3.27  77 3.30
                            87 3.31  82 3.31 104 3.44  97 3.60 108 3.63  95 3.65
  77  0.730  0.518  0.357-  26 1.73  20 1.79  44 1.79   8 1.79 100 3.12 108 3.15  99 3.19  89 3.27
                            76 3.30  92 3.31  98 3.37  97 3.59 111 3.60
  78  0.250  0.626  0.124-  13 1.75  11 1.76  62 1.76  15 1.76 102 3.15 110 3.17  70 3.27  88 3.30
                            86 3.31  73 3.31 104 3.44 113 3.60 108 3.63 114 3.65
  79  0.269  0.017  0.393-  17 1.75  66 1.76  59 1.78  43 1.80 118 3.14 103 3.15  69 3.27  94 3.28
                            72 3.31 117 3.52 110 3.55 105 3.61 113 3.65
  80  0.626  0.750  0.876-  52 1.75  63 1.76  64 1.76  54 1.76 114 3.15 101 3.17  73 3.27  91 3.30
                            93 3.31  71 3.31 107 3.44 106 3.60 112 3.63 100 3.65
  81  0.750  0.126  0.624-   9 1.75  27 1.76  18 1.76  46 1.76 106 3.15 111 3.17  67 3.27  93 3.30
                            74 3.31  68 3.31 117 3.44  95 3.60 109 3.63  97 3.65
  82  0.517  0.231  0.107-  25 1.75  55 1.76  12 1.78  41 1.80  96 3.14  95 3.15  75 3.27  94 3.28
                            76 3.31 107 3.52 118 3.55 108 3.61 102 3.65
  83  0.230  0.018  0.857-  14 1.73  47 1.79  51 1.79  37 1.79 103 3.12 109 3.15 116 3.19  84 3.27
                            69 3.30  75 3.31 107 3.37 114 3.59 110 3.60
  84  0.000  0.000  0.000-  10 1.75  42 1.75  51 1.75  58 1.75 105 3.16 109 3.16  87 3.27  93 3.27
                            83 3.27  86 3.27  96 3.67 101 3.67 110 3.67 116 3.67
  85  0.017  0.731  0.607-  16 1.75  33 1.76   2 1.78  30 1.80 115 3.14 113 3.15  92 3.27  90 3.28
                            69 3.31  98 3.52 101 3.55 109 3.61 106 3.65
  86  0.018  0.770  0.143-  56 1.73   3 1.79  42 1.79  11 1.79 113 3.12 105 3.15 110 3.19  84 3.27
                            92 3.30  78 3.31 104 3.37 100 3.59 101 3.60
  87  0.982  0.230  0.143-  32 1.73  60 1.79  10 1.79   1 1.79  97 3.12 105 3.15  96 3.19  84 3.27
                            72 3.30  76 3.31 104 3.37 102 3.59 116 3.60
  88  0.270  0.482  0.357-  40 1.73  15 1.79  61 1.79  50 1.79 102 3.12 108 3.15 118 3.19  89 3.27
                            78 3.30  72 3.31  98 3.37 113 3.59 115 3.60
  89  0.500  0.500  0.500-  24 1.75  44 1.75  53 1.75  61 1.75 108 3.16 112 3.16  88 3.27  91 3.27
                            74 3.27  77 3.27 111 3.67  99 3.67 115 3.67 118 3.67
  90  0.000  0.500  0.750-  23 1.76  33 1.76  45 1.76  57 1.76  68 3.28  70 3.28  71 3.28  85 3.28
                           101 3.59 111 3.59 115 3.59 116 3.59
  91  0.482  0.730  0.643-   4 1.73  54 1.79  53 1.79  21 1.79 114 3.12 112 3.15 115 3.19  89 3.27
                            80 3.30  69 3.31 117 3.37 106 3.59  99 3.60
  92  0.874  0.750  0.376-   2 1.75   8 1.76  48 1.76   3 1.76 113 3.15  99 3.17  85 3.27  86 3.30
                            77 3.31  67 3.31  98 3.44 100 3.60 105 3.63 106 3.65
  93  0.770  0.982  0.857-  22 1.73  46 1.79  58 1.79  63 1.79 106 3.12 109 3.15 101 3.19  84 3.27
                            81 3.30  80 3.31 107 3.37  95 3.59  96 3.60
  94  0.500  0.000  0.250-  35 1.76  38 1.76  55 1.76  66 1.76  67 3.28  73 3.28  79 3.28  82 3.28
                            96 3.59  99 3.59 110 3.59 118 3.59
  95  0.635  0.246  0.873-  41 2.36  27 2.37  22 2.40  39 2.43  12 2.47  65 2.50  74 3.12  82 3.15
                            75 3.15 107 3.46  93 3.59  81 3.60  76 3.65  71 3.65 111 3.70  96 3.70
  96  0.747  0.112  0.127-  55 2.31  22 2.35  10 2.40   1 2.43  19 2.45  41 2.56  82 3.14  76 3.17
                            87 3.19  67 3.55  94 3.59  93 3.60  84 3.67  97 3.70  95 3.70 105 3.72
  97  0.865  0.254  0.373-  18 2.36   1 2.37  26 2.40  19 2.43  28 2.47  60 2.50  87 3.12  68 3.15
                            72 3.15  98 3.46  77 3.59  76 3.60  81 3.65  67 3.65  96 3.70 111 3.70
  98  0.000  0.500  0.428-  34 2.13  28 2.41   2 2.41  26 2.50  40 2.50  77 3.37  88 3.37  72 3.44
                            92 3.44  97 3.46 113 3.46  68 3.52  85 3.52 111 4.05 115 4.05
  99  0.612  0.753  0.373-  35 2.31   4 2.35  44 2.40   8 2.43  29 2.45  48 2.56  67 3.14  92 3.17
                            77 3.19  73 3.55  94 3.59  91 3.60  89 3.67 100 3.70 106 3.70 108 3.72
 100  0.754  0.635  0.127-  64 2.36   8 2.37  56 2.40  29 2.43   7 2.47  20 2.50  77 3.12  71 3.15
                            76 3.15 104 3.46  86 3.59  92 3.60  80 3.65  73 3.65  99 3.70 101 3.70
 101  0.888  0.747  0.873-  45 2.31  56 2.35  58 2.40  63 2.43  16 2.45  64 2.56  71 3.14  80 3.17
                            93 3.19  85 3.55  90 3.59  86 3.60  84 3.67 106 3.70 100 3.70 109 3.72
 102  0.246  0.365  0.127-   6 2.36  50 2.37  32 2.40  25 2.43  13 2.47  15 2.50  88 3.12  70 3.15
                            78 3.15 104 3.46  87 3.59  72 3.60  75 3.65  82 3.65 118 3.70 116 3.70
 103  0.254  0.135  0.627-  43 2.36  37 2.37  31 2.40   5 2.43  59 2.47  47 2.50  83 3.12  79 3.15
                            69 3.15 117 3.46  74 3.59  75 3.60  72 3.65  68 3.65 116 3.70 118 3.70
 104  0.000  0.500  0.072-  34 2.13  13 2.41   7 2.41  32 2.50  56 2.50  86 3.37  87 3.37  76 3.44
                            78 3.44 100 3.46 102 3.46  70 3.52  71 3.52 101 4.05 116 4.05
 105  0.000  0.000  0.264-   3 2.36  60 2.36  19 2.42  17 2.42  42 2.48  10 2.48  86 3.15  87 3.15
                            84 3.16  79 3.61  67 3.61  72 3.63  92 3.63  97 3.71 113 3.71 110 3.72
 106  0.746  0.865  0.627-  48 2.36  63 2.37   4 2.40  16 2.43   9 2.47  46 2.50  93 3.12  67 3.15
                            81 3.15 117 3.46  91 3.59  80 3.60  92 3.65  85 3.65 101 3.70  99 3.70
 107  0.500  0.000  0.928-  49 2.13  12 2.41  52 2.41  14 2.50  22 2.50  83 3.37  93 3.37  75 3.44
                            80 3.44  95 3.46 114 3.46  73 3.52  82 3.52 110 4.05  96 4.05
 108  0.500  0.500  0.236-  15 2.36  20 2.36  25 2.42  29 2.42  44 2.48  61 2.48  77 3.15  88 3.15
                            89 3.16  73 3.61  82 3.61  78 3.63  76 3.63 100 3.71 102 3.71  99 3.72
 109  0.000  0.000  0.736-  46 2.36  47 2.36   5 2.42  16 2.42  51 2.48  58 2.48  83 3.15  93 3.15
                            84 3.16  85 3.61  68 3.61  69 3.63  81 3.63 103 3.71 106 3.71 101 3.72
 110  0.253  0.888  0.127-  38 2.31  14 2.35  42 2.40  11 2.43  17 2.45  62 2.56  73 3.14  78 3.17
                            86 3.19  79 3.55  94 3.59  83 3.60  84 3.67 113 3.70 114 3.70 105 3.72
 111  0.753  0.388  0.627-  23 2.31  26 2.35  24 2.40  27 2.43  39 2.45  18 2.56  68 3.14  81 3.17
                            74 3.19  71 3.55  90 3.59  77 3.60  89 3.67  95 3.70  97 3.70 112 3.72
 112  0.500  0.500  0.764-  54 2.36  65 2.36  36 2.42  39 2.42  24 2.48  53 2.48  74 3.15  91 3.15
                            89 3.16  71 3.61  70 3.61  75 3.63  80 3.63  95 3.71 114 3.71 111 3.72
 113  0.135  0.746  0.373-  30 2.36  11 2.37  40 2.40  17 2.43   2 2.47   3 2.50  86 3.12  85 3.15
                            92 3.15  98 3.46  88 3.59  78 3.60  69 3.65  79 3.65 110 3.70 115 3.70
 114  0.365  0.754  0.873-  62 2.36  21 2.37  14 2.40  36 2.43  52 2.47  54 2.50  91 3.12  73 3.15
                            80 3.15 107 3.46  83 3.59  69 3.60  78 3.65  70 3.65 115 3.70 110 3.70
 115  0.247  0.612  0.627-  33 2.31  40 2.35  53 2.40  21 2.43  36 2.45  30 2.56  85 3.14  69 3.17
                            91 3.19  70 3.55  90 3.59  88 3.60  89 3.67 114 3.70 113 3.70 112 3.72
 116  0.112  0.253  0.873-  57 2.31  32 2.35  51 2.40  37 2.43   5 2.45   6 2.56  70 3.14  75 3.17
                            83 3.19  68 3.55  90 3.59  87 3.60  84 3.67 103 3.70 102 3.70 109 3.72
 117  0.500  0.000  0.572-  49 2.13   9 2.41  59 2.41   4 2.50  31 2.50  74 3.37  91 3.37  81 3.44
                            69 3.44 103 3.46 106 3.46  67 3.52  79 3.52  99 4.05 118 4.05
 118  0.388  0.247  0.373-  66 2.31  31 2.35  61 2.40  50 2.43  25 2.45  43 2.56  79 3.14  72 3.17
                            88 3.19  82 3.55  94 3.59  74 3.60  89 3.67 102 3.70 103 3.70 108 3.72
 

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

 
 
 KPOINTS: Fully automatic kpoint scheme           

Automatic generation of k-mesh.
 generate k-points for:    3    3    3
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     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.000000  0.333333      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
 -0.333333  0.333333  0.333333      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333 -0.333333  0.333333      2.000000
 -0.333333 -0.333333  0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.027597  0.000000  0.000000      2.000000
  0.000000  0.027597  0.000000      2.000000
  0.027597  0.027597  0.000000      2.000000
 -0.027597  0.027597  0.000000      2.000000
  0.000000  0.000000  0.027847      2.000000
  0.027597  0.000000  0.027847      2.000000
 -0.027597  0.000000  0.027847      2.000000
  0.000000  0.027597  0.027847      2.000000
  0.027597  0.027597  0.027847      2.000000
 -0.027597  0.027597  0.027847      2.000000
  0.000000 -0.027597  0.027847      2.000000
  0.027597 -0.027597  0.027847      2.000000
 -0.027597 -0.027597  0.027847      2.000000
 
 TETIRR: Found     78 inequivalent tetrahedra from      162


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=    404
   number of dos      NEDOS =    301   number of ions     NIONS =    118
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX = ******   max aug-charges    IRDMAX= 641994
   dimension x,y,z NGX =   126 NGY =  126 NGZ =  126
   dimension x,y,z NGXF=   252 NGYF=  252 NGZF=  252
   support grid    NGXF=   504 NGYF=  504 NGZF=  504
   ions per type =              66  28  24
 NGX,Y,Z   is equivalent  to a cutoff of  17.34, 17.34, 17.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  34.68, 34.68, 35.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   123 NGY =  123 NGZ =  122
 SYSTEM =  unknown system                          
 POSCAR =  Ca24 Al28 O66                           

 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  =  980.0 eV  72.03 Ry    8.49 a.u.  30.83 30.83 30.55*2*pi/ulx,y,z
   ENINI  =  980.0     initial cutoff
   ENAUG  =  888.8 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN= 10; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-09   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.2E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      3    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0000    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 =  0.00 mass=  -0.333E-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 =  16.00 26.98 40.08
  Ionic Valenz
   ZVAL   =   6.00  3.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     672.0000    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 =    -5;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.62E-13  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.80        99.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.190735  2.250163 19.291020  1.417850
  Thomas-Fermi vector in A             =   2.326813
 
 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



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


 quickmin algorithm: (dynamic with friction)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           68
 real space projection 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      980.00
  volume of cell :     1746.42
      direct lattice vectors                 reciprocal lattice vectors
    12.078800000  0.000000000  0.000000000     0.082789681  0.000000000  0.000000000
     0.000000000 12.078800000  0.000000000     0.000000000  0.082789681  0.000000000
     0.000000000  0.000000000 11.970182000     0.000000000  0.000000000  0.083540919

  length of vectors
    12.078800000 12.078800000 11.970182000     0.082789681  0.082789681  0.083540919


 
 k-points in units of 2pi/SCALE and weight: Fully automatic kpoint scheme           
   0.00000000  0.00000000  0.00000000       0.037
   0.02759656  0.00000000  0.00000000       0.074
   0.00000000  0.02759656  0.00000000       0.074
   0.02759656  0.02759656  0.00000000       0.074
  -0.02759656  0.02759656  0.00000000       0.074
   0.00000000  0.00000000  0.02784697       0.074
   0.02759656  0.00000000  0.02784697       0.074
  -0.02759656  0.00000000  0.02784697       0.074
   0.00000000  0.02759656  0.02784697       0.074
   0.02759656  0.02759656  0.02784697       0.074
  -0.02759656  0.02759656  0.02784697       0.074
   0.00000000 -0.02759656  0.02784697       0.074
   0.02759656 -0.02759656  0.02784697       0.074
  -0.02759656 -0.02759656  0.02784697       0.074
 
 k-points in reciprocal lattice and weights: Fully automatic kpoint scheme           
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.33333333  0.33333333  0.00000000       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.00000000  0.33333333       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
  -0.33333333  0.33333333  0.33333333       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333 -0.33333333  0.33333333       0.074
  -0.33333333 -0.33333333  0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.84642000  0.27954600  0.17784300
   0.96474500  0.69125700  0.47331400
   0.96302500  0.80867000  0.27542100
   0.56969900  0.80613800  0.55715300
   0.06732900  0.18186700  0.68664400
   0.28847300  0.35244900  0.93450500
   0.80874300  0.46474500  0.02668600
   0.77954600  0.65358000  0.32215700
   0.69125700  0.03525500  0.52668600
   0.94171600  0.09710300  0.09122600
   0.15358000  0.72045400  0.17784300
   0.46474500  0.19125700  0.97331400
   0.19125700  0.53525500  0.02668600
   0.30613800  0.93030100  0.94284700
   0.30867000  0.53697500  0.22457900
   0.93267100  0.81813300  0.68664400
   0.18186700  0.93267100  0.31335600
   0.85244900  0.21152700  0.56549500
   0.81813300  0.06732900  0.31335600
   0.69133000  0.46302500  0.22457900
   0.34642000  0.77954600  0.67784300
   0.69386200  0.06969900  0.94284700
   0.93945000  0.39325400  0.67115100
   0.55828400  0.40289700  0.59122600
   0.43267100  0.31813300  0.18664400
   0.80613800  0.43030100  0.44284700
   0.65358000  0.22045400  0.67784300
   0.03525500  0.30874300  0.47331400
   0.56732900  0.68186700  0.18664400
   0.14755100  0.78847300  0.56549500
   0.43030100  0.19386200  0.55715300
   0.06969900  0.30613800  0.05715300
   0.06055000  0.60674600  0.67115100
   0.00000000  0.50000000  0.25000000
   0.60674600  0.93944900  0.32884900
   0.31813300  0.56732900  0.81335600
   0.27954600  0.15358000  0.82215700
   0.43944900  0.89325400  0.17115100
   0.68186700  0.43267100  0.81335600
   0.19386200  0.56969900  0.44284700
   0.64755100  0.28847300  0.06549600
   0.05828400  0.90289700  0.09122600
   0.21152700  0.14755100  0.43450400
   0.59710300  0.55828400  0.40877400
   0.89325400  0.56055000  0.82884900
   0.80867000  0.03697500  0.72457900
   0.19133000  0.96302500  0.72457900
   0.78847300  0.85244900  0.43450400
   0.50000000  0.00000000  0.75000000
   0.22045400  0.34642000  0.32215700
   0.09710300  0.05828400  0.90877400
   0.53525500  0.80874300  0.97331400
   0.44171600  0.59710300  0.59122600
   0.53697500  0.69133000  0.77542100
   0.56055100  0.10674600  0.17115100
   0.93030100  0.69386200  0.05715300
   0.10674600  0.43945000  0.82884900
   0.90289700  0.94171600  0.90877400
   0.30874300  0.96474500  0.52668600
   0.03697500  0.19133000  0.27542100
   0.40289700  0.44171600  0.40877400
   0.35244900  0.71152700  0.06549600
   0.72045400  0.84642000  0.82215700
   0.71152700  0.64755100  0.93450500
   0.46302500  0.30867000  0.77542100
   0.39325400  0.06055100  0.32884900
   0.73064600  0.98336300  0.39297800
   0.98336300  0.26935400  0.60702200
   0.24967100  0.87415800  0.62423900
   0.23064600  0.48336300  0.89297800
   0.76935400  0.51663700  0.89297800
   0.12584200  0.24967100  0.37576100
   0.48336300  0.76935400  0.10702200
   0.51793200  0.26954200  0.64263100
   0.37415800  0.25032900  0.87576100
   0.74967100  0.37415800  0.12423900
   0.73045800  0.51793200  0.35736900
   0.25032900  0.62584200  0.12423900
   0.26935400  0.01663700  0.39297800
   0.62584200  0.74967100  0.87576100
   0.75032900  0.12584200  0.62423900
   0.51663700  0.23064600  0.10702200
   0.23045800  0.01793200  0.85736900
   0.00000000  0.00000000  0.00000000
   0.01663700  0.73064600  0.60702200
   0.01793200  0.76954200  0.14263100
   0.98206800  0.23045800  0.14263100
   0.26954200  0.48206800  0.35736900
   0.50000000  0.50000000  0.50000000
   0.00000000  0.50000000  0.75000000
   0.48206800  0.73045800  0.64263100
   0.87415800  0.75032900  0.37576100
   0.76954200  0.98206800  0.85736900
   0.50000000  0.00000000  0.25000000
   0.63522900  0.24638100  0.87332100
   0.74694000  0.11164700  0.12692600
   0.86477100  0.25361900  0.37332100
   0.00000000  0.50000000  0.42758500
   0.61164700  0.75306000  0.37307400
   0.75361900  0.63522900  0.12667900
   0.88835300  0.74694000  0.87307400
   0.24638100  0.36477100  0.12667900
   0.25361900  0.13522900  0.62667900
   0.00000000  0.50000000  0.07241500
   0.00000000  0.00000000  0.26407700
   0.74638100  0.86477100  0.62667900
   0.50000000  0.00000000  0.92758500
   0.50000000  0.50000000  0.23592300
   0.00000000  0.00000000  0.73592300
   0.25306000  0.88835300  0.12692600
   0.75306000  0.38835300  0.62692600
   0.50000000  0.50000000  0.76407700
   0.13522900  0.74638100  0.37332100
   0.36477100  0.75361900  0.87332100
   0.24694000  0.61164700  0.62692600
   0.11164700  0.25306000  0.87307400
   0.50000000  0.00000000  0.57241500
   0.38835300  0.24694000  0.37307400
 
 position of ions in cartesian coordinates  (Angst):
  10.22373790  3.37658022  2.12881308
  11.65296191  8.34955505  5.66565472
  11.63218637  9.76776320  3.29683950
   6.88128028  9.73717967  6.66922281
   0.81325353  2.19673512  8.21925365
   3.48440767  4.25716098 11.18619493
   9.76864495  5.61356191  0.31943628
   9.41598022  7.89446210  3.85627792
   8.34955505  0.42583809  6.30452728
  11.37479922  1.17288772  1.09199182
   1.85506210  8.70221978  2.12881308
   5.61356191  2.31015505 11.65074572
   2.31015505  6.46523809  0.31943628
   3.69777967 11.23691972 11.28605019
   3.72836320  6.48601363  2.68825150
  11.26554647  9.88206488  8.21925365
   2.19673512 11.26554647  3.75092835
  10.29656098  2.55499233  6.76907807
   9.88206488  0.81325353  3.75092835
   8.35043680  5.59278637  2.68825150
   4.18433790  9.41598022  8.11390408
   8.38102033  0.84188028 11.28605019
  11.34742866  4.75003642  8.03379962
   6.74340078  4.86651228  7.07708282
   5.22614647  3.84266488  2.23416265
   9.73717967  5.19751972  5.30095919
   7.89446210  2.66281978  8.11390408
   0.42583809  3.72924495  5.66565472
   6.85265353  8.23613512  2.23416265
   1.78223902  9.52380767  6.76907807
   5.19751972  2.34162033  6.66922281
   0.84188028  3.69777967  0.68413181
   0.73137134  7.32876358  8.03379962
   0.00000000  6.03940000  2.99254550
   7.32876358 11.34741658  3.93638238
   3.84266488  6.85265353  9.73601935
   3.37658022  1.85506210  9.84136892
   5.30801658 10.78943642  2.04870862
   8.23613512  5.22614647  9.73601935
   2.34162033  6.88128028  5.30095919
   7.82163902  3.48440767  0.78399904
   0.70400078 10.90591228  1.09199182
   2.55499233  1.78223902  5.20109196
   7.21228772  6.74340078  4.89309918
  10.78943642  6.77077134  9.92147338
   9.76776320  0.44661363  8.67334250
   2.31103680 11.63218637  8.67334250
   9.52380767 10.29656098  5.20109196
   6.03940000  0.00000000  8.97763650
   2.66281978  4.18433790  3.85627792
   1.17288772  0.70400078 10.87819018
   6.46523809  9.76864495 11.65074572
   5.33539922  7.21228772  7.07708282
   6.48601363  8.35043680  9.28193050
   6.77078342  1.28936358  2.04870862
  11.23691972  8.38102033  0.68413181
   1.28936358  5.30802866  9.92147338
  10.90591228 11.37479922 10.87819018
   3.72924495 11.65296191  6.30452728
   0.44661363  2.31103680  3.29683950
   4.86651228  5.33539922  4.89309918
   4.25716098  8.59439233  0.78399904
   8.70221978 10.22373790  9.84136892
   8.59439233  7.82163902 11.18619493
   5.59278637  3.72836320  9.28193050
   4.75003642  0.73138342  3.93638238
   8.82532690 11.87784500  4.70401818
  11.87784500  3.25347310  7.26616382
   3.01572607 10.55877965  7.47225444
   2.78592690  5.83844500 10.68910918
   9.29287310  6.24035500 10.68910918
   1.52002035  3.01572607  4.49792756
   5.83844500  9.29287310  1.28107282
   6.25599704  3.25574391  7.69241003
   4.51937965  3.02367393 10.48301856
   9.05512607  4.51937965  1.48716344
   8.82305609  6.25599704  4.27777197
   3.02367393  7.55942035  1.48716344
   3.25347310  0.20095500  4.70401818
   7.55942035  9.05512607 10.48301856
   9.06307393  1.52002035  7.47225444
   6.24035500  2.78592690  1.28107282
   2.78365609  0.21659704 10.26286297
   0.00000000  0.00000000  0.00000000
   0.20095500  8.82532690  7.26616382
   0.21659704  9.29514391  1.70731903
  11.86220296  2.78365609  1.70731903
   3.25574391  5.82280296  4.27777197
   6.03940000  6.03940000  5.98509100
   0.00000000  6.03940000  8.97763650
   5.82280296  8.82305609  7.69241003
  10.55877965  9.06307393  4.49792756
   9.29514391 11.86220296 10.26286297
   6.03940000  0.00000000  2.99254550
   7.67280405  2.97598682 10.45381131
   9.02213887  1.34856178  1.51932732
  10.44539595  3.06341318  4.46872031
   0.00000000  6.03940000  5.11827027
   7.38796178  9.09606113  4.46576368
   9.10281318  7.67280405  1.51637069
  10.73023822  9.02213887 10.45085468
   2.97598682  4.40599595  1.51637069
   3.06341318  1.63340405  7.50146169
   0.00000000  6.03940000  0.86682073
   0.00000000  0.00000000  3.16104975
   9.01538682 10.44539595  7.50146169
   6.03940000  0.00000000 11.10336127
   6.03940000  6.03940000  2.82404125
   0.00000000  0.00000000  8.80913225
   3.05666113 10.73023822  1.51932732
   9.09606113  4.69083822  7.50441832
   6.03940000  6.03940000  9.14614075
   1.63340405  9.01538682  4.46872031
   4.40599595  9.10281318 10.45381131
   2.98273887  7.38796178  7.50441832
   1.34856178  3.05666113 10.45085468
   6.03940000  0.00000000  6.85191173
   4.69083822  2.98273887  4.46576368
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  121745
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:  121668
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:  121668
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:  121686
 k-point  5 :  -0.3333 0.3333 0.0000  plane waves:  121686
 k-point  6 :   0.0000 0.0000 0.3333  plane waves:  121673
 k-point  7 :   0.3333 0.0000 0.3333  plane waves:  121648
 k-point  8 :  -0.3333 0.0000 0.3333  plane waves:  121648
 k-point  9 :   0.0000 0.3333 0.3333  plane waves:  121648
 k-point 10 :   0.3333 0.3333 0.3333  plane waves:  121669
 k-point 11 :  -0.3333 0.3333 0.3333  plane waves:  121669
 k-point 12 :   0.0000-0.3333 0.3333  plane waves:  121648
 k-point 13 :   0.3333-0.3333 0.3333  plane waves:  121669
 k-point 14 :  -0.3333-0.3333 0.3333  plane waves:  121669

 maximum and minimum number of plane-waves per node :     15307    15134

 maximum number of plane-waves:    121745
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   31   IZMAX=   30
   IXMIN=  -31   IYMIN=  -31   IZMIN=  -30

 NGX is ok and might be reduce to 126
 NGY is ok and might be reduce to 126
 NGZ is ok and might be reduce to 122
