OUTCAR_3

 vasp.6.4.2 20Jul23 (build Mar 06 2024 09:06:46) complex                        
  
 executed on             LinuxIFC date 2024.03.31  00:08:54
 running   64 mpi-ranks, on    4 nodes
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = Au_FRESH_TRAIN	
   ISMEAR = 0 		
   SIGMA = 0.05           	
   IVDW = 12
   ENCUT = 450
   PREC = Accurate 	
   LASPH = TRUE 		
   NELM = 400
   NELMIN = 5
   EDIFF = 1E-6
   IBRION = 0
   ISIF = 3
   NSW = 0
   EDIFFG = -0.01
   ALGO = Fast
   LREAL = Auto
   LWAVE = False
   LCHARG = False
   AMIN = 0.01
   ADDGRID = TRUE
   NCORE = 8

 POTCAR:    PAW_PBE Au 04Oct2007                  
 POTCAR:    PAW_PBE Au 04Oct2007                  
   VRHFIN =Au: s1d10                                                                                
   LEXCH  = PE                                                                                      
   EATOM  =   926.0867 eV,   68.0654 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Au 04Oct2007                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  196.966; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    2.500    outmost cutoff radius                                                       
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)                               
   ENMAX  =  229.943; ENMIN  =  172.457 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  356.670                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.562    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.598    radius for radial grids                                                     
   RDEPT  =    2.193    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -80748.5001   2.0000                                                             
     2  0  0.50    -14244.7466   2.0000                                                             
     2  1  1.50    -12310.9591   6.0000                                                             
     3  0  0.50     -3362.1768   2.0000                                                             
     3  1  1.50     -2801.5463   6.0000                                                             
     3  2  2.50     -2203.8206  10.0000                                                             
     4  0  0.50      -729.8168   2.0000                                                             
     4  1  1.50      -546.0527   6.0000                                                             
     4  2  2.50      -325.7302  10.0000                                                             
     4  3  3.50       -81.1472  14.0000                                                             
     5  0  0.50      -108.3201   2.0000                                                             
     5  1  1.50       -59.7479   6.0000                                                             
     5  2  2.50        -6.8783  10.0000                                                             
     6  0  0.50        -5.7602   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.8782861     23  2.500                                                                 
     2     -8.2388687     23  2.500                                                                 
     0     -5.7601759     23  2.500                                                                 
     0     -0.8493231     23  2.500                                                                 
     1     -2.7211652     23  2.500                                                                 
     1     27.2116520     23  2.500                                                                 
     3     -1.3605826     23  2.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.73, 21.62] = [ 32.26,130.87] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    10.734    60.898    0.91E-04    0.24E-03    0.27E-06
   2      9    10.734    58.894    0.92E-04    0.24E-03    0.27E-06
   0     10    10.734   109.617    0.32E-04    0.87E-04    0.14E-06
   0     10    10.734    75.026    0.29E-04    0.84E-04    0.14E-06
   1      9    10.734    16.344    0.16E-03    0.95E-04    0.12E-06
   1      9    10.734    10.160    0.13E-03    0.80E-04    0.97E-07
  PAW_PBE Au 04Oct2007                  :
 energy of atom  1       EATOM= -926.0867
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR: System 3
  positions in cartesian coordinates
  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 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: System 3
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  67 2.93  37 2.93  42 2.93  31 2.94   7 2.94  12 2.94  32 2.94   6 2.94
                             2 2.94
   2  0.167  0.000  0.000-  68 2.93  38 2.93  37 2.93  32 2.94   8 2.94   7 2.94  33 2.94   3 2.94
                             1 2.94
   3  0.333  0.000  0.000-  69 2.93  39 2.93  38 2.93  33 2.94   9 2.94   8 2.94  34 2.94   2 2.94
                             4 2.94
   4  0.500  0.000  0.000-  70 2.93  40 2.93  39 2.93  10 2.94  34 2.94  35 2.94   9 2.94   5 2.94
                             3 2.94
   5  0.667  0.000  0.000-  71 2.93  41 2.93  40 2.93  11 2.94  35 2.94  36 2.94  10 2.94   4 2.94
                             6 2.94
   6  0.833  0.000  0.000-  72 2.93  42 2.93  41 2.93  12 2.94  36 2.94  31 2.94  11 2.94   1 2.94
                             5 2.94
   7  0.000  0.167  0.000-  37 2.93  43 2.93  48 2.93  13 2.94   1 2.94   2 2.94  18 2.94   8 2.94
                            12 2.94
   8  0.167  0.167  0.000-  38 2.93  44 2.93  43 2.93  14 2.94   2 2.94   3 2.94  13 2.94   7 2.94
                             9 2.94
   9  0.333  0.167  0.000-  39 2.93  45 2.93  44 2.93  15 2.94   3 2.94   4 2.94  14 2.94  10 2.94
                             8 2.94
  10  0.500  0.167  0.000-  40 2.93  46 2.93  45 2.93   4 2.94  16 2.94  15 2.94   5 2.94   9 2.94
                            11 2.94
  11  0.667  0.167  0.000-  41 2.93  47 2.93  46 2.93   5 2.94  17 2.94  16 2.94   6 2.94  12 2.94
                            10 2.94
  12  0.833  0.167  0.000-  42 2.93  48 2.93  47 2.93   6 2.94  18 2.94  17 2.94   1 2.94  11 2.94
                             7 2.94
  13  0.000  0.333  0.000-  43 2.93  49 2.93  54 2.93   7 2.94  19 2.94  24 2.94   8 2.94  18 2.94
                            14 2.94
  14  0.167  0.333  0.000-  44 2.93  50 2.93  49 2.93   8 2.94  20 2.94  19 2.94   9 2.94  13 2.94
                            15 2.94
  15  0.333  0.333  0.000-  45 2.93  51 2.93  50 2.93  21 2.94   9 2.94  10 2.94  20 2.94  16 2.94
                            14 2.94
  16  0.500  0.333  0.000-  46 2.93  52 2.93  51 2.93  22 2.94  10 2.94  11 2.94  21 2.94  17 2.94
                            15 2.94
  17  0.667  0.333  0.000-  47 2.93  53 2.93  52 2.93  23 2.94  11 2.94  12 2.94  22 2.94  18 2.94
                            16 2.94
  18  0.833  0.333  0.000-  48 2.93  54 2.93  53 2.93  24 2.94  12 2.94  23 2.94   7 2.94  13 2.94
                            17 2.94
  19  0.000  0.500  0.000-  49 2.93  55 2.93  60 2.93  13 2.94  30 2.94  14 2.94  29 2.94  24 2.94
                            20 2.94
  20  0.167  0.500  0.000-  50 2.93  56 2.93  55 2.93  14 2.94  25 2.94  15 2.94  30 2.94  19 2.94
                            21 2.94
  21  0.333  0.500  0.000-  51 2.93  57 2.93  56 2.93  15 2.94  26 2.94  16 2.94  25 2.94  22 2.94
                            20 2.94
  22  0.500  0.500  0.000-  52 2.93  58 2.93  57 2.93  16 2.94  27 2.94  17 2.94  26 2.94  21 2.94
                            23 2.94
  23  0.667  0.500  0.000-  53 2.93  59 2.93  58 2.93  17 2.94  28 2.94  18 2.94  27 2.94  24 2.94
                            22 2.94
  24  0.833  0.500  0.000-  54 2.93  60 2.93  59 2.93  18 2.94  29 2.94  13 2.94  28 2.94  19 2.94
                            23 2.94
  25  0.167  0.667  0.000-  56 2.93  62 2.93  61 2.93  32 2.94  20 2.94  31 2.94  21 2.94  26 2.94
                            30 2.94
  26  0.333  0.667  0.000-  57 2.93  63 2.93  62 2.93  33 2.94  21 2.94  32 2.94  22 2.94  27 2.94
                            25 2.94
  27  0.500  0.667  0.000-  58 2.93  64 2.93  63 2.93  34 2.94  22 2.94  33 2.94  23 2.94  26 2.94
                            28 2.94
  28  0.667  0.667  0.000-  59 2.93  65 2.93  64 2.93  35 2.94  23 2.94  34 2.94  24 2.94  29 2.94
                            27 2.94
  29  0.833  0.667  0.000-  60 2.93  66 2.93  65 2.93  36 2.94  24 2.94  35 2.94  19 2.94  30 2.94
                            28 2.94
  30  1.000  0.667  0.000-  55 2.93  61 2.93  66 2.93  31 2.94  19 2.94  36 2.94  20 2.94  29 2.94
                            25 2.94
  31  1.000  0.833  0.000-  61 2.93  67 2.93  72 2.93   1 2.94  30 2.94   6 2.94  25 2.94  36 2.94
                            32 2.94
  32  0.167  0.833  0.000-  62 2.93  68 2.93  67 2.93  25 2.94   2 2.94   1 2.94  26 2.94  33 2.94
                            31 2.94
  33  0.333  0.833  0.000-  63 2.93  69 2.93  68 2.93  26 2.94   3 2.94   2 2.94  27 2.94  32 2.94
                            34 2.94
  34  0.500  0.833  0.000-  64 2.93  70 2.93  69 2.93  27 2.94   4 2.94   3 2.94  28 2.94  33 2.94
                            35 2.94
  35  0.667  0.833  0.000-  65 2.93  71 2.93  70 2.93   5 2.94  28 2.94  29 2.94   4 2.94  36 2.94
                            34 2.94
  36  0.833  0.833  0.000-  66 2.93  72 2.93  71 2.93   6 2.94  29 2.94  30 2.94   5 2.94  31 2.94
                            35 2.94
  37  0.056  0.056  0.034-  94 2.89 107 2.90 105 2.90   7 2.93   1 2.93   2 2.93  67 2.94  43 2.94
                            48 2.94  68 2.94  42 2.94  38 2.94
  38  0.222  0.056  0.034-  84 2.82  94 2.89   8 2.93   2 2.93   3 2.93  68 2.94  44 2.94  43 2.94
                            69 2.94  37 2.94  39 2.94 101 2.97
  39  0.389  0.056  0.034-  86 2.83  95 2.90   9 2.93   3 2.93   4 2.93  45 2.94  69 2.94  70 2.94
                            44 2.94  40 2.94  38 2.94 101 2.97
  40  0.556  0.056  0.034-  95 2.89 102 2.90 106 2.91  10 2.93   4 2.93   5 2.93  46 2.94  70 2.94
                            71 2.94  45 2.94  39 2.94  41 2.94
  41  0.722  0.056  0.034- 102 2.89  97 2.90  91 2.91  11 2.93   5 2.93   6 2.93  71 2.94  47 2.94
                            72 2.94  46 2.94  42 2.94  40 2.94
  42  0.889  0.056  0.034-  97 2.89 105 2.89  93 2.92  12 2.93   6 2.93   1 2.93  72 2.94  48 2.94
                            67 2.94  47 2.94  37 2.94  41 2.94
  43  0.056  0.222  0.034-  85 2.83  94 2.90  13 2.93   7 2.93   8 2.93  37 2.94  49 2.94  38 2.94
                            54 2.94  48 2.94  44 2.94 108 2.97
  44  0.222  0.222  0.034-  14 2.93   8 2.93   9 2.93 108 2.94  38 2.94  50 2.94  39 2.94  49 2.94
                            45 2.94  43 2.94 101 2.95 100 2.96
  45  0.389  0.222  0.034-  81 2.84  95 2.89  15 2.93   9 2.93  10 2.93  39 2.94  51 2.94  40 2.94
                            50 2.94  44 2.94  46 2.94 100 2.97
  46  0.556  0.222  0.034-  81 2.83  73 2.83  16 2.93  10 2.93  11 2.93  40 2.94  52 2.94  41 2.94
                            51 2.94  45 2.94  47 2.94 102 2.96
  47  0.722  0.222  0.034-  75 2.82  73 2.82  17 2.93  11 2.93  12 2.93  41 2.94  53 2.94  42 2.94
                            52 2.94  48 2.94  46 2.94  97 2.99
  48  0.889  0.222  0.034-  85 2.82  75 2.83  18 2.93  12 2.93   7 2.93  42 2.94  54 2.94  37 2.94
                            53 2.94  43 2.94  47 2.94 105 2.96
  49  0.056  0.389  0.034-  88 2.83  96 2.90  19 2.93  13 2.93  14 2.93  55 2.94  43 2.94  60 2.94
                            44 2.94  54 2.94  50 2.94 108 2.97
  50  0.222  0.389  0.034-  83 2.84  96 2.89  20 2.93  14 2.93  15 2.93  56 2.94  44 2.94  55 2.94
                            45 2.94  51 2.94  49 2.94 100 2.97
  51  0.389  0.389  0.034-  82 2.81  21 2.93  15 2.93  16 2.93  81 2.94  57 2.94  45 2.94  56 2.94
                            46 2.94  52 2.94  50 2.94  83 2.95
  52  0.556  0.389  0.034-  90 2.81  82 2.83  22 2.93  16 2.93  17 2.93  58 2.94  46 2.94  57 2.94
                            47 2.94  51 2.94  53 2.94  73 2.97
  53  0.722  0.389  0.034-  90 2.81  80 2.83  23 2.93  17 2.93  18 2.93  59 2.94  47 2.94  58 2.94
                            48 2.94  52 2.94  54 2.94  75 2.97
  54  0.889  0.389  0.034-  80 2.80  24 2.93  18 2.93  13 2.93  60 2.94  48 2.94  59 2.94  43 2.94
                            49 2.94  53 2.94  88 2.94  85 2.95
  55  0.056  0.556  0.034-  96 2.88 104 2.90 103 2.91  30 2.93  19 2.93  20 2.93  61 2.94  49 2.94
                            66 2.94  50 2.94  60 2.94  56 2.94
  56  0.222  0.556  0.034-  74 2.82  83 2.83  25 2.93  20 2.93  21 2.93  50 2.94  62 2.94  61 2.94
                            51 2.94  55 2.94  57 2.94 103 2.97
  57  0.389  0.556  0.034-  89 2.82  82 2.84  26 2.93  21 2.93  22 2.93  51 2.94  63 2.94  62 2.94
                            52 2.94  56 2.94  58 2.94  74 2.96
  58  0.556  0.556  0.034-  87 2.84  90 2.85  89 2.86  27 2.93  22 2.93  23 2.93  64 2.94  52 2.94
                            53 2.94  63 2.94  59 2.94  57 2.94
  59  0.722  0.556  0.034-  87 2.81  80 2.83  28 2.93  23 2.93  24 2.93  65 2.94  53 2.94  54 2.94
                            64 2.94  60 2.94  58 2.94  78 2.98
  60  0.889  0.556  0.034-  78 2.82  88 2.83  29 2.93  24 2.93  19 2.93  66 2.94  54 2.94  49 2.94
                            65 2.94  55 2.94  59 2.94 104 2.97
  61  0.056  0.722  0.034- 103 2.89  98 2.89  92 2.91  31 2.93  30 2.93  25 2.93  67 2.94  55 2.94
                            56 2.94  72 2.94  66 2.94  62 2.94
  62  0.222  0.722  0.034-  74 2.81  76 2.82  32 2.93  25 2.93  26 2.93  68 2.94  56 2.94  57 2.94
                            67 2.94  61 2.94  63 2.94  98 2.98
  63  0.389  0.722  0.034-  79 2.82  89 2.86  33 2.93  26 2.93  27 2.93  57 2.94  69 2.94  58 2.94
                            68 2.94  62 2.94  64 2.94  76 2.97
  64  0.556  0.722  0.034-  87 2.80  79 2.83  34 2.93  27 2.93  28 2.93  58 2.94  70 2.94  69 2.94
                            59 2.94  65 2.94  63 2.94  77 2.97
  65  0.722  0.722  0.034-  77 2.81  78 2.82  35 2.93  28 2.93  29 2.93  59 2.94  71 2.94  70 2.94
                            60 2.94  64 2.94  66 2.94  99 2.98
  66  0.889  0.722  0.034-  99 2.88 104 2.90  92 2.92  36 2.93  29 2.93  30 2.93  72 2.94  60 2.94
                            55 2.94  71 2.94  61 2.94  65 2.94
  67  0.056  0.889  0.034-  98 2.88 107 2.90  93 2.91   1 2.93  31 2.93  32 2.93  61 2.94  37 2.94
                            42 2.94  62 2.94  72 2.94  68 2.94
  68  0.222  0.889  0.034-  76 2.81  84 2.83   2 2.93  32 2.93  33 2.93  62 2.94  38 2.94  37 2.94
                            63 2.94  67 2.94  69 2.94 107 2.96
  69  0.389  0.889  0.034-  79 2.80   3 2.93  33 2.93  34 2.93  84 2.94  39 2.94  63 2.94  64 2.94
                            38 2.94  70 2.94  68 2.94  86 2.95
  70  0.556  0.889  0.034-  77 2.82  86 2.83   4 2.93  34 2.93  35 2.93  40 2.94  64 2.94  65 2.94
                            39 2.94  69 2.94  71 2.94 106 2.97
  71  0.722  0.889  0.034-  99 2.88 106 2.90  91 2.91   5 2.93  35 2.93  36 2.93  41 2.94  65 2.94
                            40 2.94  66 2.94  72 2.94  70 2.94
  72  0.889  0.889  0.034-  92 2.90  91 2.90  93 2.90   6 2.93  36 2.93  31 2.93  66 2.94  42 2.94
                            61 2.94  41 2.94  67 2.94  71 2.94
  73  0.617  0.267  0.067- 110 2.75 119 2.79  47 2.82  46 2.83 102 2.86  97 2.89  75 2.93  81 2.94
                            52 2.97  90 3.04  82 3.08
  74  0.267  0.617  0.067- 111 2.75 118 2.78  62 2.81  56 2.82 103 2.87  98 2.89  76 2.94  83 2.95
                            57 2.96  89 3.04  82 3.10
  75  0.783  0.267  0.067- 115 2.75 119 2.78  47 2.82  48 2.83 105 2.86  97 2.89  73 2.93  85 2.94
                            53 2.97  90 3.05  80 3.09
  76  0.267  0.784  0.067- 112 2.74 118 2.77  68 2.81  62 2.82 107 2.86  98 2.89  74 2.94  84 2.94
                            63 2.97  79 3.08  89 3.09
  77  0.617  0.783  0.067- 113 2.75 120 2.77  65 2.81  70 2.82 106 2.86  99 2.89  78 2.94  86 2.95
                            64 2.97  87 3.05  79 3.11
  78  0.784  0.617  0.067- 116 2.75 120 2.77  60 2.82  65 2.82 104 2.85  99 2.89  77 2.94  88 2.94
                            59 2.98  87 3.07  80 3.10
  79  0.443  0.780  0.066-  69 2.80  63 2.82 121 2.83  64 2.83 112 2.89 113 2.90  87 2.96  89 3.00
                            84 3.03  86 3.04  76 3.08  77 3.11
  80  0.780  0.443  0.066-  54 2.80  53 2.83  59 2.83 123 2.83 116 2.90 115 2.90  90 2.97  87 2.98
                            85 3.03  88 3.03  75 3.09  78 3.10
  81  0.449  0.270  0.067- 109 2.78 110 2.82  46 2.83  45 2.84  95 2.84 102 2.91  51 2.94  73 2.94
                           100 2.97  82 3.01  83 3.17
  82  0.444  0.443  0.066-  51 2.81  52 2.83  57 2.84 122 2.85 111 2.89 110 2.91  89 2.94  90 2.97
                            81 3.01  83 3.03  73 3.08  74 3.10
  83  0.269  0.449  0.067- 109 2.78 111 2.82  56 2.83  96 2.83  50 2.84 103 2.90  74 2.95  51 2.95
                           100 2.97  82 3.03  81 3.17
  84  0.269  0.949  0.067- 114 2.79 112 2.82  38 2.82  94 2.83  68 2.83 107 2.91  69 2.94  76 2.94
                           101 2.97  79 3.03  86 3.17
  85  0.948  0.269  0.067- 117 2.78 115 2.82  48 2.82  43 2.83  94 2.83 105 2.90  75 2.94  54 2.95
                           108 2.99  80 3.03  88 3.18
  86  0.449  0.949  0.067- 114 2.77 113 2.82  70 2.83  95 2.83  39 2.83 106 2.90  77 2.95  69 2.95
                           101 2.97  79 3.04  84 3.17
  87  0.612  0.613  0.066-  64 2.80  59 2.81 123 2.82 121 2.83  58 2.84 120 2.92  79 2.96  80 2.98
                            89 3.02  90 3.02  77 3.05  78 3.07
  88  0.949  0.449  0.067- 117 2.78 116 2.81  60 2.83  49 2.83  96 2.84 104 2.90  78 2.94  54 2.94
                           108 2.97  80 3.03  85 3.18
  89  0.443  0.610  0.067- 121 2.81  57 2.82  63 2.86  58 2.86 122 2.88 118 2.90  82 2.94  90 2.99
                            79 3.00  87 3.02  74 3.04  76 3.09
  90  0.613  0.441  0.066-  53 2.81  52 2.81 123 2.83  58 2.85 122 2.85 119 2.91  82 2.97  80 2.97
                            89 2.99  87 3.02  73 3.04  75 3.05
  91  0.779  0.944  0.068-  97 2.85  99 2.85 102 2.88 106 2.89  72 2.90  41 2.91  71 2.91  92 2.92
                            93 2.92
  92  0.944  0.779  0.068-  99 2.85  98 2.86 103 2.89 104 2.89  72 2.90  93 2.91  61 2.91  91 2.92
                            66 2.92
  93  0.944  0.944  0.068-  98 2.85  97 2.85 105 2.88 107 2.89  72 2.90  92 2.91  67 2.91  91 2.92
                            42 2.92
  94  0.111  0.111  0.068-  84 2.83  85 2.83  37 2.89  38 2.89  43 2.90 107 2.94 105 2.95 108 2.96
                           101 2.96
  95  0.445  0.111  0.068-  86 2.83  81 2.84  40 2.89  45 2.89  39 2.90 106 2.95 102 2.95 100 2.95
                           101 2.95
  96  0.111  0.445  0.068-  83 2.83  88 2.84  55 2.88  50 2.89  49 2.90 103 2.94 104 2.94 100 2.96
                           108 2.96
  97  0.782  0.104  0.068-  91 2.85  93 2.85  75 2.89  73 2.89  42 2.89  41 2.90 105 2.92 102 2.93
                            47 2.99
  98  0.104  0.782  0.068-  93 2.85  92 2.86  67 2.88  74 2.89  76 2.89  61 2.89 107 2.93 103 2.94
                            62 2.98
  99  0.781  0.781  0.068-  91 2.85  92 2.85  71 2.88  66 2.88  78 2.89  77 2.89 106 2.93 104 2.94
                            65 2.98
 100  0.277  0.277  0.069- 109 2.84 101 2.90 108 2.90  95 2.95  96 2.96  44 2.96  83 2.97  45 2.97
                            50 2.97  81 2.97
 101  0.277  0.113  0.069- 114 2.82 108 2.89 100 2.90  44 2.95  95 2.95  94 2.96  84 2.97  39 2.97
                            86 2.97  38 2.97
 102  0.615  0.106  0.068- 106 2.82  73 2.86  91 2.88  41 2.89  40 2.90  81 2.91  97 2.93  95 2.95
                            46 2.96
 103  0.106  0.614  0.068- 104 2.82  74 2.87  92 2.89  61 2.89  83 2.90  55 2.91  98 2.94  96 2.94
                            56 2.97
 104  0.947  0.614  0.068- 103 2.82  78 2.85  92 2.89  66 2.90  88 2.90  55 2.90  99 2.94  96 2.94
                            60 2.97
 105  0.946  0.106  0.068- 107 2.82  75 2.86  93 2.88  42 2.89  85 2.90  37 2.90  97 2.92  94 2.95
                            48 2.96
 106  0.614  0.946  0.068- 102 2.82  77 2.86  91 2.89  71 2.90  86 2.90  40 2.91  99 2.93  95 2.95
                            70 2.97
 107  0.106  0.947  0.068- 105 2.82  76 2.86  93 2.89  67 2.90  37 2.90  84 2.91  98 2.93  94 2.94
                            68 2.96
 108  0.113  0.277  0.069- 117 2.82 101 2.89 100 2.90  44 2.94  96 2.96  94 2.96  49 2.97  43 2.97
                            88 2.97  85 2.99
 109  0.340  0.340  0.099- 124 2.74  83 2.78  81 2.78 100 2.84 110 2.86 111 2.87
 110  0.510  0.323  0.099-  73 2.75 127 2.77 124 2.79  81 2.82 109 2.86 119 2.86  82 2.91 122 2.96
                           111 3.28
 111  0.325  0.510  0.098-  74 2.75 128 2.76 124 2.76  83 2.82 118 2.87 109 2.87  82 2.89 122 3.01
                           110 3.28
 112  0.324  0.834  0.098-  76 2.74 129 2.75 125 2.79  84 2.82 118 2.84 114 2.88  79 2.89 121 3.02
                           113 3.26
 113  0.510  0.832  0.098-  77 2.75 131 2.75 125 2.77  86 2.82 120 2.86 114 2.89  79 2.90 121 3.02
                           112 3.26
 114  0.340  0.989  0.099- 125 2.74  86 2.77  84 2.79 101 2.82 112 2.88 113 2.89
 115  0.833  0.324  0.099-  75 2.75 130 2.75 126 2.79  85 2.82 119 2.85 117 2.88  80 2.90 123 3.04
                           116 3.26
 116  0.834  0.508  0.098-  78 2.75 132 2.75 126 2.77  88 2.81 117 2.87 120 2.87  80 2.90 123 3.02
                           115 3.26
 117  0.989  0.339  0.099- 126 2.72  85 2.78  88 2.78 108 2.82 116 2.87 115 2.88
 118  0.321  0.674  0.099- 128 2.74 129 2.76  76 2.77  74 2.78 112 2.84 111 2.87  89 2.90 121 3.08
                           122 3.19
 119  0.673  0.322  0.099- 130 2.75 127 2.75  75 2.78  73 2.79 115 2.85 110 2.86  90 2.91 122 3.02
                           123 3.10
 120  0.673  0.673  0.098- 131 2.74 132 2.75  78 2.77  77 2.77 113 2.86 116 2.87  87 2.92 123 3.09
                           121 3.13
 121  0.499  0.667  0.098- 133 2.80  89 2.81  87 2.83  79 2.83 129 2.92 131 2.93 123 2.94 122 3.01
                           112 3.02 113 3.02 118 3.08 120 3.13
 122  0.503  0.494  0.099- 133 2.78  90 2.85  82 2.85  89 2.88 128 2.92 123 2.96 127 2.96 110 2.96
                           111 3.01 121 3.01 119 3.02 118 3.19
 123  0.667  0.501  0.098- 133 2.82  87 2.82  90 2.83  80 2.83 130 2.90 132 2.93 121 2.94 122 2.96
                           116 3.02 115 3.04 120 3.09 119 3.10
 124  0.395  0.398  0.129- 134 2.73 109 2.74 111 2.76 110 2.79 128 2.84 127 2.88
 125  0.396  0.877  0.129- 136 2.72 114 2.74 113 2.77 112 2.79 129 2.84 131 2.85
 126  0.879  0.394  0.129- 135 2.72 117 2.72 116 2.77 115 2.79 130 2.85 132 2.86
 127  0.571  0.367  0.131- 119 2.75 138 2.76 110 2.77 134 2.84 130 2.85 124 2.88 122 2.96 133 3.21
                           128 3.51
 128  0.374  0.568  0.130- 137 2.74 118 2.74 111 2.76 134 2.76 129 2.82 124 2.84 122 2.92 133 3.09
                           127 3.51
 129  0.376  0.727  0.130- 137 2.72 112 2.75 118 2.76 136 2.79 128 2.82 125 2.84 121 2.92 133 3.10
                           131 3.35
 130  0.726  0.379  0.130- 138 2.74 119 2.75 115 2.75 135 2.79 127 2.85 126 2.85 123 2.90 133 3.07
                           132 3.30
 131  0.566  0.725  0.130- 139 2.73 120 2.74 113 2.75 136 2.77 132 2.83 125 2.85 121 2.93 133 3.09
                           129 3.35
 132  0.727  0.565  0.130- 139 2.72 120 2.75 116 2.75 135 2.79 131 2.83 126 2.86 123 2.93 133 3.13
                           130 3.30
 133  0.555  0.556  0.130- 122 2.78 121 2.80 123 2.82 138 2.82 137 2.94 139 2.96 130 3.07 131 3.09
                           128 3.09 129 3.10 132 3.13 127 3.21
 134  0.445  0.454  0.160- 140 2.69 124 2.73 128 2.76 137 2.83 127 2.84 138 2.90
 135  0.773  0.448  0.160- 141 2.69 126 2.72 130 2.79 132 2.79 138 2.86 139 2.87
 136  0.451  0.770  0.160- 142 2.69 125 2.72 131 2.77 129 2.79 137 2.85 139 2.87
 137  0.427  0.622  0.162- 129 2.72 128 2.74 140 2.76 142 2.78 134 2.83 136 2.85 133 2.94 138 3.32
                           139 3.43
 138  0.617  0.437  0.161- 130 2.74 140 2.76 141 2.76 127 2.76 133 2.82 135 2.86 134 2.90 139 3.27
                           137 3.32
 139  0.622  0.620  0.161- 132 2.72 131 2.73 142 2.76 141 2.78 136 2.87 135 2.87 133 2.96 138 3.27
                           137 3.43
 140  0.501  0.504  0.191- 134 2.69 143 2.71 138 2.76 137 2.76 142 2.87 141 2.93
 141  0.669  0.501  0.191- 135 2.69 143 2.71 138 2.76 139 2.78 142 2.90 140 2.93
 142  0.504  0.665  0.191- 136 2.69 143 2.72 139 2.76 137 2.78 140 2.87 141 2.90
 143  0.559  0.555  0.222- 144 2.57 141 2.71 140 2.71 142 2.72
 144  0.547  0.561  0.258- 143 2.57 147 2.71 146 2.72 145 2.72
 145  0.601  0.449  0.289- 151 2.70 144 2.72 149 2.75 150 2.77 146 2.88 147 2.94
 146  0.440  0.614  0.289- 152 2.68 144 2.72 149 2.77 148 2.77 147 2.88 145 2.88
 147  0.602  0.616  0.289- 153 2.69 144 2.71 148 2.76 150 2.77 146 2.88 145 2.94
 148  0.486  0.688  0.319- 155 2.71 159 2.72 147 2.76 146 2.77 152 2.86 153 2.87 154 2.96 150 3.27
                           149 3.43
 149  0.486  0.494  0.319- 156 2.72 158 2.74 145 2.75 146 2.77 151 2.83 152 2.86 154 2.95 150 3.25
                           148 3.43
 150  0.667  0.499  0.319- 160 2.75 145 2.77 147 2.77 157 2.78 154 2.81 153 2.86 151 2.88 149 3.25
                           148 3.27
 151  0.654  0.342  0.319- 145 2.70 161 2.73 158 2.75 149 2.83 157 2.85 150 2.88
 152  0.337  0.666  0.320- 146 2.68 162 2.71 155 2.77 156 2.78 148 2.86 149 2.86
 153  0.659  0.665  0.319- 147 2.69 163 2.72 159 2.79 160 2.79 150 2.86 148 2.87
 154  0.551  0.557  0.350- 165 2.77 167 2.78 164 2.81 150 2.81 149 2.95 148 2.96 160 3.06 156 3.06
                           158 3.08 155 3.09 159 3.11 157 3.30
 155  0.382  0.738  0.350- 148 2.71 171 2.75 166 2.75 152 2.77 159 2.83 162 2.86 165 2.94 154 3.09
                           156 3.35
 156  0.382  0.548  0.350- 149 2.72 169 2.75 173 2.75 152 2.78 158 2.83 162 2.86 165 2.92 154 3.06
                           155 3.35
 157  0.745  0.378  0.348- 175 2.77 150 2.78 168 2.78 161 2.85 151 2.85 160 2.86 167 3.00 154 3.30
                           158 3.51
 158  0.542  0.387  0.350- 169 2.73 149 2.74 151 2.75 176 2.75 156 2.83 161 2.86 167 2.91 154 3.08
                           157 3.51
 159  0.543  0.737  0.350- 148 2.72 166 2.74 177 2.76 153 2.79 155 2.83 163 2.85 164 2.93 154 3.11
                           160 3.30
 160  0.728  0.548  0.350- 150 2.75 168 2.75 178 2.76 153 2.79 163 2.85 157 2.86 164 2.89 154 3.06
                           159 3.30
 161  0.713  0.236  0.351- 151 2.73 172 2.74 176 2.77 175 2.79 157 2.85 158 2.86
 162  0.231  0.718  0.351- 152 2.71 170 2.71 171 2.77 173 2.77 156 2.86 155 2.86
 163  0.714  0.716  0.351- 153 2.72 174 2.74 177 2.78 178 2.78 160 2.85 159 2.85
 164  0.609  0.612  0.382- 197 2.80 154 2.81 198 2.83 206 2.83 160 2.89 159 2.93 165 2.94 167 2.96
                           177 3.01 178 3.03 166 3.11 168 3.14
 165  0.443  0.611  0.382- 154 2.77 200 2.80 207 2.82 197 2.82 156 2.92 164 2.94 155 2.94 173 3.03
                           167 3.03 171 3.04 169 3.09 166 3.14
 166  0.436  0.792  0.381- 159 2.74 155 2.75 213 2.76 214 2.78 177 2.87 171 2.87 197 2.93 164 3.11
                           165 3.14
 167  0.616  0.441  0.381- 154 2.78 198 2.85 208 2.85 200 2.88 158 2.91 164 2.96 175 2.96 176 3.00
                           157 3.00 165 3.03 168 3.03 169 3.19
 168  0.790  0.438  0.381- 160 2.75 157 2.78 212 2.78 211 2.79 178 2.84 175 2.85 198 2.94 167 3.03
                           164 3.14
 169  0.437  0.439  0.381- 158 2.73 156 2.75 209 2.77 210 2.78 176 2.86 173 2.87 200 2.91 165 3.09
                           167 3.19
 170  0.120  0.774  0.382- 162 2.71 204 2.78 199 2.79 179 2.81 171 2.89 173 2.89
 171  0.276  0.788  0.382- 213 2.74 155 2.75 162 2.77 204 2.80 166 2.87 170 2.89 207 2.90 165 3.04
                           173 3.27
 172  0.771  0.124  0.381- 161 2.74 203 2.78 201 2.79 184 2.84 175 2.86 176 2.88
 173  0.276  0.603  0.382- 209 2.74 156 2.75 162 2.77 199 2.80 169 2.87 170 2.89 207 2.89 165 3.03
                           171 3.27
 174  0.771  0.771  0.381- 163 2.74 202 2.78 205 2.78 187 2.85 177 2.87 178 2.88
 175  0.788  0.277  0.381- 212 2.76 157 2.77 161 2.79 203 2.83 168 2.85 172 2.86 208 2.92 167 2.96
                           176 3.28
 176  0.601  0.280  0.382- 210 2.74 158 2.75 161 2.77 201 2.82 169 2.86 172 2.88 208 2.89 167 3.00
                           175 3.28
 177  0.601  0.787  0.382- 214 2.75 159 2.76 163 2.78 205 2.81 166 2.87 174 2.87 206 2.89 164 3.01
                           178 3.27
 178  0.785  0.601  0.381- 211 2.75 160 2.76 163 2.78 168 2.84 202 2.84 174 2.88 206 2.90 164 3.03
                           177 3.27
 179  0.996  0.835  0.411- 170 2.81 184 2.89 187 2.89 250 2.92 193 2.95 191 2.96 245 2.97 239 2.97
                           199 2.98 204 2.98
 180  0.005  0.165  0.412- 185 2.81 212 2.86 196 2.90 221 2.90 215 2.90 203 2.90 189 2.93 193 2.94
                           226 2.96
 181  0.497  0.165  0.412- 186 2.82 210 2.86 223 2.89 195 2.89 201 2.90 218 2.90 188 2.93 192 2.95
                           224 2.96
 182  0.005  0.497  0.412- 183 2.82 211 2.87 194 2.89 227 2.89 202 2.89 233 2.90 189 2.93 191 2.94
                           238 2.96
 183  0.164  0.497  0.412- 182 2.82 209 2.87 194 2.89 228 2.90 233 2.90 199 2.90 188 2.93 191 2.95
                           234 2.97
 184  0.833  0.999  0.411- 172 2.84 179 2.89 187 2.91 192 2.95 250 2.96 193 2.96 201 2.96 219 2.96
                           203 2.97 220 2.97
 185  0.164  0.006  0.412- 180 2.81 213 2.86 196 2.89 216 2.89 215 2.90 204 2.90 190 2.94 193 2.95
                           246 2.97
 186  0.497  0.006  0.412- 181 2.82 214 2.87 195 2.88 217 2.89 218 2.90 205 2.91 190 2.94 192 2.95
                           248 2.97
 187  0.833  0.834  0.411- 174 2.85 179 2.89 184 2.91 191 2.95 192 2.95 250 2.96 249 2.97 205 2.97
                           244 2.97 202 2.98
 188  0.330  0.330  0.412- 195 2.85 194 2.86 228 2.88 210 2.89 209 2.89 223 2.89 183 2.93 181 2.93
                           229 2.98
 189  0.007  0.330  0.412- 196 2.85 194 2.85 211 2.88 212 2.89 221 2.89 227 2.89 182 2.93 180 2.93
                           232 2.98
 190  0.330  0.007  0.412- 196 2.85 195 2.85 214 2.88 213 2.88 216 2.88 217 2.89 186 2.94 185 2.94
                           247 2.98
 191  0.999  0.666  0.412- 202 2.83 199 2.84 244 2.88 233 2.89 239 2.90 182 2.94 187 2.95 183 2.95
                           179 2.96
 192  0.666  0.000  0.412- 201 2.84 205 2.84 218 2.89 249 2.90 219 2.90 184 2.95 181 2.95 186 2.95
                           187 2.95
 193  1.000  0.001  0.412- 204 2.83 203 2.83 215 2.89 220 2.89 245 2.90 180 2.94 185 2.95 179 2.95
                           184 2.96
 194  0.167  0.332  0.412- 189 2.85 188 2.86 182 2.89 183 2.89 222 2.90 196 2.90 195 2.91 227 2.91
                           228 2.91
 195  0.332  0.167  0.412- 190 2.85 188 2.85 186 2.88 181 2.89 222 2.89 194 2.91 196 2.91 223 2.91
                           217 2.91
 196  0.167  0.168  0.412- 190 2.85 189 2.85 185 2.89 180 2.90 222 2.90 194 2.90 195 2.91 221 2.91
                           216 2.92
 197  0.498  0.669  0.414- 164 2.80 241 2.80 242 2.82 165 2.82 236 2.85 166 2.93 207 2.97 206 2.98
                           200 3.02 198 3.03 213 3.05 214 3.06
 198  0.669  0.498  0.413- 231 2.81 237 2.82 164 2.83 167 2.85 236 2.85 168 2.94 208 2.96 206 2.98
                           200 2.98 197 3.03 211 3.04 212 3.04
 199  0.161  0.663  0.413- 170 2.79 173 2.80 239 2.81 234 2.83 191 2.84 183 2.90 240 2.94 209 2.95
                           179 2.98 207 3.03 204 3.17
 200  0.501  0.497  0.413- 165 2.80 230 2.81 235 2.85 236 2.86 167 2.88 169 2.91 208 2.94 198 2.98
                           207 3.01 197 3.02 210 3.04 209 3.08
 201  0.662  0.163  0.413- 172 2.79 176 2.82 224 2.83 219 2.84 192 2.84 181 2.90 225 2.94 210 2.95
                           184 2.96 208 3.03 203 3.16
 202  0.841  0.661  0.413- 174 2.78 191 2.83 238 2.83 178 2.84 244 2.85 182 2.89 211 2.94 243 2.95
                           187 2.98 206 3.02 205 3.17
 203  0.841  0.163  0.413- 172 2.78 175 2.83 226 2.83 193 2.83 220 2.84 180 2.90 225 2.94 212 2.94
                           184 2.97 208 3.00 201 3.16
 204  0.161  0.843  0.413- 170 2.78 171 2.80 245 2.81 246 2.82 193 2.83 185 2.90 240 2.94 213 2.96
                           179 2.98 207 3.04 199 3.17
 205  0.662  0.841  0.413- 174 2.78 177 2.81 248 2.83 249 2.84 192 2.84 186 2.91 243 2.94 214 2.95
                           187 2.97 206 3.02 202 3.17
 206  0.668  0.668  0.414- 243 2.80 237 2.83 242 2.83 164 2.83 177 2.89 178 2.90 198 2.98 197 2.98
                           202 3.02 205 3.02 211 3.09 214 3.10
 207  0.331  0.668  0.414- 240 2.79 165 2.82 235 2.82 241 2.83 173 2.89 171 2.90 197 2.97 200 3.01
                           199 3.03 204 3.04 209 3.08 213 3.11
 208  0.668  0.331  0.413- 225 2.80 231 2.83 230 2.84 167 2.85 176 2.89 175 2.92 200 2.94 198 2.96
                           203 3.00 201 3.03 212 3.08 210 3.11
 209  0.328  0.495  0.413- 173 2.74 169 2.77 234 2.81 229 2.81 183 2.87 188 2.89 210 2.93 199 2.95
                           235 2.96 207 3.08 200 3.08
 210  0.494  0.329  0.413- 176 2.74 169 2.78 229 2.81 224 2.82 181 2.86 188 2.89 209 2.93 201 2.95
                           230 2.96 200 3.04 208 3.11
 211  0.844  0.494  0.413- 178 2.75 168 2.79 232 2.82 238 2.84 182 2.87 189 2.88 212 2.92 202 2.94
                           237 2.97 198 3.04 206 3.09
 212  0.844  0.328  0.413- 175 2.76 168 2.78 232 2.83 226 2.84 180 2.86 189 2.89 211 2.92 203 2.94
                           231 2.98 198 3.04 208 3.08
 213  0.328  0.845  0.413- 171 2.74 166 2.76 247 2.81 246 2.81 185 2.86 190 2.88 214 2.93 204 2.96
                           241 2.96 197 3.05 207 3.11
 214  0.494  0.845  0.413- 177 2.75 166 2.78 247 2.81 248 2.82 186 2.87 190 2.88 213 2.93 205 2.95
                           242 2.97 197 3.06 206 3.10
 215  0.056  0.056  0.446- 193 2.89 185 2.90 180 2.90 281 2.93 251 2.93 256 2.93 221 2.94 245 2.94
                           246 2.94 226 2.94 216 2.94 220 2.94
 216  0.222  0.056  0.446- 190 2.88 185 2.89 196 2.92 282 2.93 252 2.93 251 2.93 222 2.94 246 2.94
                           247 2.94 221 2.94 217 2.94 215 2.94
 217  0.389  0.056  0.446- 190 2.89 186 2.89 195 2.91 283 2.93 253 2.93 252 2.93 247 2.94 223 2.94
                           222 2.94 248 2.94 216 2.94 218 2.94
 218  0.556  0.056  0.446- 192 2.89 186 2.90 181 2.90 284 2.93 254 2.93 253 2.93 248 2.94 224 2.94
                           223 2.94 249 2.94 219 2.94 217 2.94
 219  0.722  0.056  0.446- 201 2.84 192 2.90 285 2.93 255 2.93 254 2.93 249 2.94 225 2.94 224 2.94
                           250 2.94 218 2.94 220 2.94 184 2.96
 220  0.889  0.056  0.446- 203 2.84 193 2.89 286 2.93 256 2.93 255 2.93 226 2.94 250 2.94 245 2.94
                           225 2.94 215 2.94 219 2.94 184 2.97
 221  0.056  0.222  0.446- 189 2.89 180 2.90 196 2.91 251 2.93 257 2.93 262 2.93 215 2.94 227 2.94
                           232 2.94 216 2.94 222 2.94 226 2.94
 222  0.222  0.222  0.446- 195 2.89 194 2.90 196 2.90 252 2.93 258 2.93 257 2.93 216 2.94 228 2.94
                           217 2.94 227 2.94 223 2.94 221 2.94
 223  0.389  0.222  0.446- 188 2.89 181 2.89 195 2.91 253 2.93 259 2.93 258 2.93 229 2.94 217 2.94
                           218 2.94 228 2.94 224 2.94 222 2.94
 224  0.556  0.222  0.446- 210 2.82 201 2.83 254 2.93 260 2.93 259 2.93 218 2.94 230 2.94 219 2.94
                           229 2.94 223 2.94 225 2.94 181 2.96
 225  0.722  0.222  0.446- 208 2.80 255 2.93 261 2.93 260 2.93 203 2.94 231 2.94 219 2.94 230 2.94
                           220 2.94 226 2.94 224 2.94 201 2.94
 226  0.889  0.222  0.446- 203 2.83 212 2.84 256 2.93 262 2.93 261 2.93 220 2.94 232 2.94 231 2.94
                           215 2.94 225 2.94 221 2.94 180 2.96
 227  0.056  0.389  0.446- 189 2.89 182 2.89 194 2.91 257 2.93 263 2.93 268 2.93 221 2.94 233 2.94
                           222 2.94 238 2.94 228 2.94 232 2.94
 228  0.222  0.389  0.446- 188 2.88 183 2.90 194 2.91 258 2.93 264 2.93 263 2.93 222 2.94 234 2.94
                           223 2.94 233 2.94 229 2.94 227 2.94
 229  0.389  0.389  0.446- 210 2.81 209 2.81 259 2.93 265 2.93 264 2.93 223 2.94 235 2.94 224 2.94
                           234 2.94 228 2.94 230 2.94 188 2.98
 230  0.556  0.389  0.446- 200 2.81 208 2.84 260 2.93 266 2.93 265 2.93 224 2.94 236 2.94 225 2.94
                           235 2.94 231 2.94 229 2.94 210 2.96
 231  0.722  0.389  0.446- 198 2.81 208 2.83 261 2.93 267 2.93 266 2.93 225 2.94 237 2.94 226 2.94
                           236 2.94 232 2.94 230 2.94 212 2.98
 232  0.889  0.389  0.446- 211 2.82 212 2.83 262 2.93 268 2.93 267 2.93 226 2.94 238 2.94 221 2.94
                           237 2.94 231 2.94 227 2.94 189 2.98
 233  0.056  0.556  0.446- 191 2.89 183 2.90 182 2.90 263 2.93 269 2.93 274 2.93 239 2.94 227 2.94
                           244 2.94 228 2.94 234 2.94 238 2.94
 234  0.222  0.556  0.446- 209 2.81 199 2.83 264 2.93 270 2.93 269 2.93 240 2.94 228 2.94 239 2.94
                           229 2.94 233 2.94 235 2.94 183 2.97
 235  0.389  0.556  0.446- 207 2.82 200 2.85 265 2.93 271 2.93 270 2.93 241 2.94 229 2.94 240 2.94
                           230 2.94 236 2.94 234 2.94 209 2.96
 236  0.556  0.556  0.446- 197 2.85 198 2.85 200 2.86 266 2.93 272 2.93 271 2.93 242 2.94 230 2.94
                           241 2.94 231 2.94 237 2.94 235 2.94
 237  0.722  0.556  0.446- 198 2.82 206 2.83 267 2.93 273 2.93 272 2.93 243 2.94 231 2.94 242 2.94
                           232 2.94 236 2.94 238 2.94 211 2.97
 238  0.889  0.556  0.446- 202 2.83 211 2.84 268 2.93 274 2.93 273 2.93 244 2.94 232 2.94 243 2.94
                           227 2.94 237 2.94 233 2.94 182 2.96
 239  0.056  0.722  0.446- 199 2.81 191 2.90 269 2.93 275 2.93 280 2.93 245 2.94 233 2.94 234 2.94
                           250 2.94 240 2.94 244 2.94 179 2.97
 240  0.222  0.722  0.446- 207 2.79 270 2.93 276 2.93 275 2.93 246 2.94 234 2.94 235 2.94 245 2.94
                           199 2.94 204 2.94 241 2.94 239 2.94
 241  0.389  0.722  0.446- 197 2.80 207 2.83 271 2.93 277 2.93 276 2.93 247 2.94 235 2.94 236 2.94
                           246 2.94 242 2.94 240 2.94 213 2.96
 242  0.556  0.722  0.446- 197 2.82 206 2.83 272 2.93 278 2.93 277 2.93 248 2.94 236 2.94 237 2.94
                           247 2.94 241 2.94 243 2.94 214 2.97
 243  0.722  0.722  0.446- 206 2.80 273 2.93 279 2.93 278 2.93 205 2.94 249 2.94 237 2.94 238 2.94
                           248 2.94 244 2.94 242 2.94 202 2.95
 244  0.889  0.722  0.446- 202 2.85 191 2.88 274 2.93 280 2.93 279 2.93 250 2.94 238 2.94 233 2.94
                           249 2.94 243 2.94 239 2.94 187 2.97
 245  0.056  0.889  0.446- 204 2.81 193 2.90 275 2.93 281 2.93 286 2.93 239 2.94 215 2.94 220 2.94
                           240 2.94 246 2.94 250 2.94 179 2.97
 246  0.222  0.889  0.446- 213 2.81 204 2.82 276 2.93 282 2.93 281 2.93 240 2.94 216 2.94 215 2.94
                           241 2.94 247 2.94 245 2.94 185 2.97
 247  0.389  0.889  0.446- 214 2.81 213 2.81 277 2.93 283 2.93 282 2.93 241 2.94 217 2.94 216 2.94
                           242 2.94 246 2.94 248 2.94 190 2.98
 248  0.556  0.889  0.446- 214 2.82 205 2.83 278 2.93 284 2.93 283 2.93 242 2.94 218 2.94 217 2.94
                           243 2.94 249 2.94 247 2.94 186 2.97
 249  0.722  0.889  0.446- 205 2.84 192 2.90 279 2.93 285 2.93 284 2.93 243 2.94 219 2.94 218 2.94
                           244 2.94 250 2.94 248 2.94 187 2.97
 250  0.889  0.889  0.446- 179 2.92 280 2.93 286 2.93 285 2.93 244 2.94 220 2.94 219 2.94 239 2.94
                           249 2.94 245 2.94 184 2.96 187 2.96
 251  0.111  0.111  0.480- 221 2.93 215 2.93 216 2.93 281 2.94 257 2.94 282 2.94 262 2.94 252 2.94
                           256 2.94
 252  0.278  0.111  0.480- 222 2.93 216 2.93 217 2.93 282 2.94 258 2.94 283 2.94 257 2.94 253 2.94
                           251 2.94
 253  0.444  0.111  0.480- 223 2.93 217 2.93 218 2.93 283 2.94 259 2.94 284 2.94 258 2.94 252 2.94
                           254 2.94
 254  0.611  0.111  0.480- 224 2.93 218 2.93 219 2.93 284 2.94 260 2.94 285 2.94 259 2.94 253 2.94
                           255 2.94
 255  0.778  0.111  0.480- 225 2.93 219 2.93 220 2.93 285 2.94 261 2.94 286 2.94 260 2.94 256 2.94
                           254 2.94
 256  0.944  0.111  0.480- 226 2.93 220 2.93 215 2.93 286 2.94 262 2.94 281 2.94 261 2.94 255 2.94
                           251 2.94
 257  0.111  0.278  0.480- 227 2.93 221 2.93 222 2.93 263 2.94 251 2.94 268 2.94 252 2.94 258 2.94
                           262 2.94
 258  0.278  0.278  0.480- 228 2.93 222 2.93 223 2.93 264 2.94 252 2.94 263 2.94 253 2.94 259 2.94
                           257 2.94
 259  0.444  0.278  0.480- 229 2.93 223 2.93 224 2.93 265 2.94 253 2.94 264 2.94 254 2.94 258 2.94
                           260 2.94
 260  0.611  0.278  0.480- 230 2.93 224 2.93 225 2.93 266 2.94 254 2.94 265 2.94 255 2.94 261 2.94
                           259 2.94
 261  0.778  0.278  0.480- 231 2.93 225 2.93 226 2.93 267 2.94 255 2.94 266 2.94 256 2.94 260 2.94
                           262 2.94
 262  0.944  0.278  0.480- 232 2.93 226 2.93 221 2.93 268 2.94 256 2.94 267 2.94 251 2.94 261 2.94
                           257 2.94
 263  0.111  0.444  0.480- 233 2.93 227 2.93 228 2.93 269 2.94 257 2.94 258 2.94 274 2.94 264 2.94
                           268 2.94
 264  0.278  0.444  0.480- 234 2.93 228 2.93 229 2.93 270 2.94 258 2.94 259 2.94 269 2.94 263 2.94
                           265 2.94
 265  0.444  0.444  0.480- 235 2.93 229 2.93 230 2.93 271 2.94 259 2.94 260 2.94 270 2.94 266 2.94
                           264 2.94
 266  0.611  0.444  0.480- 236 2.93 230 2.93 231 2.93 272 2.94 260 2.94 261 2.94 271 2.94 265 2.94
                           267 2.94
 267  0.778  0.444  0.480- 237 2.93 231 2.93 232 2.93 273 2.94 261 2.94 262 2.94 272 2.94 266 2.94
                           268 2.94
 268  0.944  0.444  0.480- 238 2.93 232 2.93 227 2.93 274 2.94 262 2.94 257 2.94 273 2.94 267 2.94
                           263 2.94
 269  0.111  0.611  0.480- 239 2.93 233 2.93 234 2.93 263 2.94 275 2.94 280 2.94 264 2.94 270 2.94
                           274 2.94
 270  0.278  0.611  0.480- 240 2.93 234 2.93 235 2.93 264 2.94 276 2.94 275 2.94 265 2.94 271 2.94
                           269 2.94
 271  0.444  0.611  0.480- 241 2.93 235 2.93 236 2.93 265 2.94 277 2.94 276 2.94 266 2.94 270 2.94
                           272 2.94
 272  0.611  0.611  0.480- 242 2.93 236 2.93 237 2.93 266 2.94 278 2.94 277 2.94 267 2.94 271 2.94
                           273 2.94
 273  0.778  0.611  0.480- 243 2.93 237 2.93 238 2.93 267 2.94 279 2.94 278 2.94 268 2.94 274 2.94
                           272 2.94
 274  0.944  0.611  0.480- 244 2.93 238 2.93 233 2.93 268 2.94 280 2.94 279 2.94 263 2.94 273 2.94
                           269 2.94
 275  0.111  0.778  0.480- 245 2.93 239 2.93 240 2.93 281 2.94 269 2.94 270 2.94 286 2.94 276 2.94
                           280 2.94
 276  0.278  0.778  0.480- 246 2.93 240 2.93 241 2.93 270 2.94 282 2.94 271 2.94 281 2.94 275 2.94
                           277 2.94
 277  0.444  0.778  0.480- 247 2.93 241 2.93 242 2.93 271 2.94 283 2.94 272 2.94 282 2.94 276 2.94
                           278 2.94
 278  0.611  0.778  0.480- 248 2.93 242 2.93 243 2.93 284 2.94 272 2.94 273 2.94 283 2.94 279 2.94
                           277 2.94
 279  0.778  0.778  0.480- 249 2.93 243 2.93 244 2.93 285 2.94 273 2.94 274 2.94 284 2.94 278 2.94
                           280 2.94
 280  0.944  0.778  0.480- 250 2.93 244 2.93 239 2.93 274 2.94 286 2.94 269 2.94 285 2.94 279 2.94
                           275 2.94
 281  0.111  0.944  0.480- 215 2.93 245 2.93 246 2.93 275 2.94 251 2.94 256 2.94 276 2.94 286 2.94
                           282 2.94
 282  0.278  0.944  0.480- 216 2.93 246 2.93 247 2.93 252 2.94 276 2.94 277 2.94 251 2.94 283 2.94
                           281 2.94
 283  0.444  0.944  0.480- 217 2.93 247 2.93 248 2.93 253 2.94 277 2.94 278 2.94 252 2.94 284 2.94
                           282 2.94
 284  0.611  0.944  0.480- 218 2.93 248 2.93 249 2.93 278 2.94 254 2.94 253 2.94 279 2.94 283 2.94
                           285 2.94
 285  0.778  0.944  0.480- 219 2.93 249 2.93 250 2.93 279 2.94 255 2.94 254 2.94 280 2.94 284 2.94
                           286 2.94
 286  0.944  0.944  0.480- 220 2.93 250 2.93 245 2.93 256 2.94 280 2.94 275 2.94 255 2.94 281 2.94
                           285 2.94
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    17.6538925193
 B/A-ratio  =     3.9651311983
 C/A-ratio  =     1.0000320357
 COS(beta)  =    -0.4993888782
  
  Lattice vectors:
  
 A1 = (   8.8319152200,  15.2858494900,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  70.0000000000)
 A3 = (   8.8330456400, -15.2858494900,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :   18901.6753

  direct lattice vectors                    reciprocal lattice vectors
    17.664960860  0.000000000  0.000000000     0.056609239 -0.032707898  0.000000000
     8.831915220 15.285849490  0.000000000     0.000000000  0.065419982  0.000000000
     0.000000000  0.000000000 70.000000000     0.000000000  0.000000000  0.014285714

  length of vectors
    17.664960860 17.653892519 70.000000000     0.065378992  0.065419982  0.014285714

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.166666659  0.000000000  0.000000000
     0.333333317  0.000000000  0.000000000
     0.500000542  0.000000000  0.000000000
     0.666667200  0.000000000  0.000000000
     0.833333859  0.000000000  0.000000000
     0.000000286  0.166666563  0.000000000
     0.166666944  0.166666563  0.000000000
     0.333333603  0.166666563  0.000000000
     0.500000261  0.166666563  0.000000000
     0.666666920  0.166666563  0.000000000
     0.833333578  0.166666563  0.000000000
     0.000000005  0.333333126  0.000000000
     0.166666664  0.333333126  0.000000000
     0.333333888  0.333333126  0.000000000
     0.500000547  0.333333126  0.000000000
     0.666667205  0.333333126  0.000000000
     0.833333864  0.333333126  0.000000000
     0.000000290  0.499999690  0.000000000
     0.166666949  0.499999690  0.000000000
     0.333333608  0.499999690  0.000000000
     0.500000266  0.499999690  0.000000000
     0.666667491  0.499999690  0.000000000
     0.833334149  0.499999690  0.000000000
     0.166666907  0.666666907  0.000000000
     0.333333566  0.666666907  0.000000000
     0.500000225  0.666666907  0.000000000
     0.666666883  0.666666907  0.000000000
     0.833333542  0.666666907  0.000000000
     0.999999634  0.666666907  0.000000000
     0.999999968  0.833333470  0.000000000
     0.166666627  0.833333470  0.000000000
     0.333333285  0.833333470  0.000000000
     0.499999944  0.833333470  0.000000000
     0.666667169  0.833333470  0.000000000
     0.833333827  0.833333470  0.000000000
     0.055557392  0.055552032  0.034161857
     0.222224051  0.055552032  0.034161857
     0.388891276  0.055552032  0.034161857
     0.555557934  0.055552032  0.034161857
     0.722224593  0.055552032  0.034161857
     0.888891251  0.055552032  0.034161857
     0.055557678  0.222218595  0.034161857
     0.222224337  0.222218595  0.034161857
     0.388890995  0.222218595  0.034161857
     0.555557654  0.222218595  0.034161857
     0.722224878  0.222218595  0.034161857
     0.888891537  0.222218595  0.034161857
     0.055557070  0.388885813  0.034161857
     0.222224295  0.388885813  0.034161857
     0.388890954  0.388885813  0.034161857
     0.555557612  0.388885813  0.034161857
     0.722224271  0.388885813  0.034161857
     0.888890929  0.388885813  0.034161857
     0.055557356  0.555552376  0.034161857
     0.222224014  0.555552376  0.034161857
     0.388890673  0.555552376  0.034161857
     0.555557898  0.555552376  0.034161857
     0.722224556  0.555552376  0.034161857
     0.888891215  0.555552376  0.034161857
     0.055557641  0.722218939  0.034161857
     0.222224300  0.722218939  0.034161857
     0.388890958  0.722218939  0.034161857
     0.555557617  0.722218939  0.034161857
     0.722224276  0.722218939  0.034161857
     0.888891500  0.722218939  0.034161857
     0.055557361  0.888885502  0.034161857
     0.222224019  0.888885502  0.034161857
     0.388891244  0.888885502  0.034161857
     0.555557903  0.888885502  0.034161857
     0.722224561  0.888885502  0.034161857
     0.888891220  0.888885502  0.034161857
     0.617181017  0.266861350  0.067194585
     0.266953737  0.617258742  0.067046206
     0.782839139  0.266890065  0.067156131
     0.266704216  0.783757029  0.067065615
     0.617204782  0.783050311  0.067030199
     0.783753625  0.616875421  0.067128463
     0.442997484  0.779688972  0.066310763
     0.779990734  0.443137443  0.066283423
     0.449169962  0.269828929  0.067131431
     0.443860297  0.442674254  0.066462101
     0.269478535  0.449156068  0.067207772
     0.269483849  0.949094621  0.067042501
     0.948460964  0.268936025  0.067101380
     0.448989581  0.948559553  0.067199446
     0.611977744  0.612931068  0.066292659
     0.948779608  0.448819363  0.067079603
     0.442714522  0.609995541  0.066798230
     0.612595713  0.441486606  0.066396446
     0.778803090  0.944211757  0.067863655
     0.943992668  0.779152482  0.067873968
     0.944137157  0.943747177  0.067944810
     0.110924951  0.110665341  0.067607767
     0.445234232  0.110964460  0.067597469
     0.111124058  0.445456840  0.067622526
     0.781644235  0.104088415  0.068125737
     0.104426683  0.781608809  0.068048080
     0.781473949  0.781474797  0.067951717
     0.277486549  0.277168752  0.068921382
     0.277287018  0.112967147  0.068833526
     0.614502969  0.106116989  0.068035009
     0.106152661  0.614444395  0.068099443
     0.946648145  0.614106436  0.068120702
     0.946170860  0.106100306  0.068052614
     0.614243166  0.946328011  0.068129095
     0.106108351  0.946807198  0.068067685
     0.113381489  0.276917400  0.068793701
     0.340409515  0.340167740  0.098754178
     0.510355818  0.322926234  0.098817638
     0.325164668  0.509761984  0.098495447
     0.324455164  0.833611883  0.098428499
     0.509756819  0.832411439  0.098442260
     0.339754105  0.988696860  0.098600741
     0.833374313  0.324185673  0.098501347
     0.834140132  0.508189497  0.098392841
     0.988879588  0.338687856  0.098519592
     0.320993064  0.674232089  0.098526536
     0.672815554  0.322234724  0.098808550
     0.673418912  0.672660697  0.098490026
     0.499290785  0.666592764  0.098368774
     0.502590001  0.494430253  0.099304576
     0.666670746  0.501061821  0.098266587
     0.394765267  0.397660415  0.129302720
     0.396362016  0.876724895  0.129090246
     0.878964542  0.394262523  0.129092464
     0.570680315  0.366992983  0.131132497
     0.374435513  0.567948819  0.130095168
     0.375544393  0.727160297  0.130156328
     0.725666359  0.378924352  0.129964450
     0.566388066  0.725029723  0.129954805
     0.727243111  0.565173521  0.130003719
     0.554924570  0.556126730  0.130242989
     0.445481576  0.453745760  0.160471428
     0.773486508  0.447930777  0.160384505
     0.450560993  0.770351792  0.160232449
     0.426766001  0.622302244  0.161514043
     0.617487433  0.436903694  0.161070216
     0.622306583  0.619578715  0.161378932
     0.501356151  0.503755692  0.191093722
     0.668660277  0.501074496  0.191322023
     0.504239561  0.664920912  0.191030088
     0.558791190  0.554826509  0.221645022
     0.546952409  0.560786111  0.258249429
     0.601117310  0.449206758  0.288522770
     0.439682378  0.614241552  0.289184849
     0.601826796  0.615592353  0.288670993
     0.486144695  0.687633597  0.318738250
     0.485895701  0.493660657  0.318575577
     0.667164295  0.498699545  0.318879250
     0.654102415  0.342258365  0.319275976
     0.336645329  0.665572565  0.320122320
     0.658544508  0.665105892  0.319368882
     0.550874614  0.556990785  0.350043181
     0.382171561  0.737517967  0.350147154
     0.382419614  0.547563921  0.350085581
     0.745030435  0.378497734  0.348247599
     0.542323550  0.387040413  0.349955892
     0.542933288  0.736943717  0.349908532
     0.728191748  0.548121061  0.349785921
     0.712904576  0.235803312  0.350527688
     0.231094452  0.718024981  0.351262116
     0.713671762  0.716115577  0.350553634
     0.608694849  0.612446362  0.381709731
     0.442893803  0.611015331  0.381841297
     0.436316592  0.791860480  0.381418393
     0.616342102  0.441299540  0.380636564
     0.789709449  0.437896367  0.380791575
     0.436747417  0.439217949  0.381401920
     0.120095667  0.773728259  0.381513945
     0.276006995  0.787989342  0.381761859
     0.770987680  0.124327915  0.381114221
     0.275621553  0.602746258  0.381694420
     0.770838746  0.770588624  0.381167312
     0.787584069  0.277256977  0.380960484
     0.600960678  0.279585185  0.381504209
     0.601117738  0.786666602  0.381528585
     0.785424020  0.600902861  0.381116366
     0.996415567  0.835261805  0.411285505
     0.004563754  0.164747931  0.411843910
     0.496914988  0.165120857  0.411897136
     0.004798070  0.496953560  0.411856017
     0.164205001  0.497077233  0.411830853
     0.833174368  0.999067049  0.411069701
     0.164141057  0.005508393  0.411856010
     0.496523160  0.005599400  0.411857524
     0.833385670  0.834208066  0.411044379
     0.329618412  0.330183782  0.411908324
     0.006596902  0.329947478  0.411893064
     0.329605223  0.007124150  0.411905714
     0.998997460  0.666191020  0.412352647
     0.665841205  0.000387046  0.412300936
     0.999580944  0.000907303  0.412339554
     0.167014689  0.332070004  0.412072936
     0.331930629  0.167434863  0.412057601
     0.167128665  0.167518965  0.412008562
     0.497850945  0.669459838  0.413568453
     0.669436329  0.498114536  0.413463311
     0.161260856  0.662862223  0.412952269
     0.501094356  0.496976752  0.413222051
     0.662025784  0.162870773  0.412777297
     0.841478559  0.661497373  0.412719732
     0.840981183  0.163226648  0.412757127
     0.161389030  0.842632834  0.412952581
     0.661981344  0.841401175  0.412790421
     0.667795099  0.667507169  0.413608648
     0.330508845  0.667502581  0.413713099
     0.668498480  0.330894580  0.413491838
     0.327707805  0.494726300  0.412940277
     0.493861457  0.328651327  0.412874345
     0.843760830  0.493804739  0.412635924
     0.844121305  0.328202483  0.412554358
     0.327735168  0.844788040  0.412967910
     0.493607443  0.844754133  0.412913142
     0.055584754  0.055502967  0.445761286
     0.222251412  0.055502967  0.445761286
     0.388917505  0.055502967  0.445761286
     0.555584163  0.055502967  0.445761286
     0.722250822  0.055502967  0.445761286
     0.888918047  0.055502967  0.445761286
     0.055584473  0.222169530  0.445761286
     0.222251132  0.222169530  0.445761286
     0.388917790  0.222169530  0.445761286
     0.555584449  0.222169530  0.445761286
     0.722251107  0.222169530  0.445761286
     0.888917766  0.222169530  0.445761286
     0.055584759  0.388836093  0.445761286
     0.222251417  0.388836093  0.445761286
     0.388918076  0.388836093  0.445761286
     0.555584734  0.388836093  0.445761286
     0.722251393  0.388836093  0.445761286
     0.888918052  0.388836093  0.445761286
     0.055584151  0.555503311  0.445761286
     0.222250810  0.555503311  0.445761286
     0.388917468  0.555503311  0.445761286
     0.555584127  0.555503311  0.445761286
     0.722250785  0.555503311  0.445761286
     0.888917444  0.555503311  0.445761286
     0.055584437  0.722169874  0.445761286
     0.222251095  0.722169874  0.445761286
     0.388917754  0.722169874  0.445761286
     0.555584412  0.722169874  0.445761286
     0.722251071  0.722169874  0.445761286
     0.888917729  0.722169874  0.445761286
     0.055584156  0.888836437  0.445761286
     0.222250815  0.888836437  0.445761286
     0.388917473  0.888836437  0.445761286
     0.555584132  0.888836437  0.445761286
     0.722250790  0.888836437  0.445761286
     0.888917449  0.888836437  0.445761286
     0.111142146  0.111054999  0.479923143
     0.277808805  0.111054999  0.479923143
     0.444475463  0.111054999  0.479923143
     0.611142122  0.111054999  0.479923143
     0.777808780  0.111054999  0.479923143
     0.944475439  0.111054999  0.479923143
     0.111141539  0.277722216  0.479923143
     0.277808197  0.277722216  0.479923143
     0.444474856  0.277722216  0.479923143
     0.611141514  0.277722216  0.479923143
     0.777808173  0.277722216  0.479923143
     0.944474831  0.277722216  0.479923143
     0.111141824  0.444388780  0.479923143
     0.277808483  0.444388780  0.479923143
     0.444475141  0.444388780  0.479923143
     0.611141800  0.444388780  0.479923143
     0.777808458  0.444388780  0.479923143
     0.944475117  0.444388780  0.479923143
     0.111141544  0.611055343  0.479923143
     0.277808202  0.611055343  0.479923143
     0.444474861  0.611055343  0.479923143
     0.611141519  0.611055343  0.479923143
     0.777808178  0.611055343  0.479923143
     0.944474836  0.611055343  0.479923143
     0.111141829  0.777721906  0.479923143
     0.277808488  0.777721906  0.479923143
     0.444475146  0.777721906  0.479923143
     0.611141805  0.777721906  0.479923143
     0.777808463  0.777721906  0.479923143
     0.944475122  0.777721906  0.479923143
     0.111141549  0.944388469  0.479923143
     0.277808773  0.944388469  0.479923143
     0.444475432  0.944388469  0.479923143
     0.611141524  0.944388469  0.479923143
     0.777808183  0.944388469  0.479923143
     0.944475407  0.944388469  0.479923143

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216
               217         217
               218         218
               219         219
               220         220
               221         221
               222         222
               223         223
               224         224
               225         225
               226         226
               227         227
               228         228
               229         229
               230         230
               231         231
               232         232
               233         233
               234         234
               235         235
               236         236
               237         237
               238         238
               239         239
               240         240
               241         241
               242         242
               243         243
               244         244
               245         245
               246         246
               247         247
               248         248
               249         249
               250         250
               251         251
               252         252
               253         253
               254         254
               255         255
               256         256
               257         257
               258         258
               259         259
               260         260
               261         261
               262         262
               263         263
               264         264
               265         265
               266         266
               267         267
               268         268
               269         269
               270         270
               271         271
               272         272
               273         273
               274         274
               275         275
               276         276
               277         277
               278         278
               279         279
               280         280
               281         281
               282         282
               283         283
               284         284
               285         285
               286         286

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

 
 
 KPOINTS: KPOINTS                                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.028304620 -0.016353949  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.032709991  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.014285714     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.032689496  0.032709991  0.014285714

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.028305 -0.016354  0.000000      1.000000
  0.000000  0.032710  0.000000      1.000000
  0.028305  0.016356  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=   1888
   number of dos      NEDOS =    301   number of ions     NIONS =    286
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5924   max aug-charges    IRDMAX= 199880
   dimension x,y,z NGX =   126 NGY =  126 NGZ =  486
   dimension x,y,z NGXF=   252 NGYF=  252 NGZF=  972
   support grid    NGXF=   504 NGYF=  504 NGZF= 1944
   ions per type =             286
   NGX,Y,Z   is equivalent  to a cutoff of  11.86, 11.87, 11.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.72, 23.73, 23.08 a.u.

 SYSTEM =  Au_FRESH_TRAIN	                         
 POSCAR =  System 3                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  30.55 30.54121.08*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  356.7 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.713E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 196.97
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =    3146.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.13E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      66.09       446.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.900522  1.701740 11.033506  0.810940
  Thomas-Fermi vector in A             =   2.023490
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 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          315
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      450.00
  volume of cell :    18901.68
      direct lattice vectors                 reciprocal lattice vectors
    17.664960860  0.000000000  0.000000000     0.056609239 -0.032707898  0.000000000
     8.831915220 15.285849490  0.000000000     0.000000000  0.065419982  0.000000000
     0.000000000  0.000000000 70.000000000     0.000000000  0.000000000  0.014285714

  length of vectors
    17.664960860 17.653892519 70.000000000     0.065378992  0.065419982  0.014285714


 
 k-points in units of 2pi/SCALE and weight: KPOINTS                                 
   0.00000000  0.00000000  0.00000000       0.250
   0.02830462 -0.01635395  0.00000000       0.250
   0.00000000  0.03270999  0.00000000       0.250
   0.02830462  0.01635604  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS                                 
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000 -0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.16666666  0.00000000  0.00000000
   0.33333332  0.00000000  0.00000000
   0.50000054  0.00000000  0.00000000
   0.66666720  0.00000000  0.00000000
   0.83333386  0.00000000  0.00000000
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  19.22333934  7.76810816  6.88749885
  20.45978164  5.17713159  6.89637145
  11.62509055 10.30621023  6.89685752
  14.73121018  4.92563149  6.91659851
  17.83680097 10.28219018  6.89430183
  14.70724295 10.18943666  6.88581420
  13.24499878  7.55778644  6.95132033
  16.20204816  7.65915558  6.87866110
  10.48561606  6.07857725  9.05119041
  14.74487944 13.40148478  9.03631722
  19.00896740  6.02663758  9.03647251
  13.32229634  5.60979950  9.17927477
  11.63046450  8.68158016  9.10666178
  13.05619509 11.11526285  9.11094298
  16.16549558  5.79218061  9.09751148
  16.40862407 11.08269522  9.09683634
  17.83828571  8.63915738  9.10026031
  14.71438493  8.50086949  9.11700924
  11.87685869  6.93588940 11.23299996
  17.61969554  6.84700243 11.22691535
  14.76282403 11.77548155 11.21627144
  13.03492536  9.51241844 11.30598300
  14.76658771  6.67844410 11.27491514
  16.46508811  9.47078699 11.29652527
  13.30556435  7.70033369 13.37656055
  16.23730508  7.65934933 13.39254158
  14.77989724 10.16388099 13.37210619
  14.77120518  8.48099451 15.51515151
  14.61470830  8.57209210 18.07746004
  14.58606976  6.86650690 20.19659388
  13.19190131  9.38920391 20.24293944
  16.06810627  9.40985206 20.20696950
  14.66084864 10.51106367 22.31167750
  12.94329762  7.54602251 22.30029040
  16.18990327  7.62304619 22.32154753
  14.57749042  5.23170986 22.34931832
  11.82510703 10.17384206 22.40856238
  17.50732181 10.16670855 22.35582173
  14.65047389  8.51407731 24.50302264
  13.26474182 11.27358864 24.51030078
  11.59146563  8.36997968 24.50599067
  16.50379338  5.78565940 24.37733191
  12.99843239  5.91624150 24.49691243
  16.09951972 11.26481075 24.49359725
  17.70443747  8.37849604 24.48501444
  14.67602630  3.60445394 24.53693818
  10.42381021 10.97562179 24.58834815
  18.93165581 10.94643493 24.53875436
  16.16164503  9.36176291 26.71968117
  13.22013729  9.33988838 26.72889081
  14.70116014 12.10426012 26.69928748
  14.78517924  6.74563836 26.64455946
  17.81765009  6.69361796 26.65541028
  11.59426171  6.71381946 26.69813438
   8.95498765 11.82709371 26.70597617
  11.83510783 12.04508648 26.72333010
  14.71752079  1.90045779 26.67799550
  10.19224779  9.21348858 26.71860943
  20.42260968 11.77910173 26.68171182
  16.36135188  4.23810842 26.66723387
  13.08521950  4.27369705 26.70529466
  17.56649405 12.02486728 26.70700092
  19.18160770  9.18531069 26.67814562
  24.97860343 12.76768623 28.78998532
   1.53565830  2.51831208 28.82907367
  10.23631722  2.52401257 28.83279949
   4.47380942  7.59635732 28.82992122
   7.29081889  7.59824777 28.82815969
  23.54166807 15.27158853 28.77487906
   2.94819500  0.08420047 28.82992072
   8.82051562  0.08559159 28.83002669
  22.08938016 12.75157895 28.77310651
   8.73885152  5.04713959 28.83358268
   3.03060217  5.04352750 28.83251448
   5.88538324  0.10889868 28.83339997
  23.53099365 10.18329566 28.86468528
  11.76547718  0.00591633 28.86106550
  17.66557149  0.01386890 28.86376876
   5.88312207  5.07597210 28.84510555
   7.34231208  2.55938412 28.84403210
   4.43183461  2.56066968 28.84059937
  14.70713000 10.23326233 28.94979170
  16.22487189  7.61410382 28.94243180
   8.70300966 10.13241217 28.90665880
  13.24106872  7.59671183 28.92554359
  13.13312042  2.48961813 28.89441076
  20.70697452 10.11154929 28.89038127
  16.29750361  2.49505797 28.89299889
  10.29299266 12.88035868 28.90668066
  19.12505837 12.86153172 28.89532946
  17.69194102 10.20341413 28.95260537
  11.73375201 10.20334399 28.95991696
  14.73143237  5.05800475 28.94442863
  10.15832629  7.56231176 28.90581942
  11.62666396  5.02371472 28.90120418
  19.26624363  7.54822491 28.88451469
  17.81002632  5.01685376 28.87880507
  13.25052527 12.91330282 28.90775370
  16.18035305 12.91278453 28.90391995
   1.47210000  0.84841000 31.20329000
   4.41626000  0.84841000 31.20329000
   7.36041000  0.84841000 31.20329000
  10.30457000  0.84841000 31.20329000
  13.24873000  0.84841000 31.20329000
  16.19290000  0.84841000 31.20329000
   2.94408000  3.39605000 31.20329000
   5.88824000  3.39605000 31.20329000
   8.83240000  3.39605000 31.20329000
  11.77656000  3.39605000 31.20329000
  14.72072000  3.39605000 31.20329000
  17.66488000  3.39605000 31.20329000
   4.41607000  5.94369000 31.20329000
   7.36023000  5.94369000 31.20329000
  10.30439000  5.94369000 31.20329000
  13.24855000  5.94369000 31.20329000
  16.19271000  5.94369000 31.20329000
  19.13687000  5.94369000 31.20329000
   5.88805000  8.49134000 31.20329000
   8.83221000  8.49134000 31.20329000
  11.77637000  8.49134000 31.20329000
  14.72053000  8.49134000 31.20329000
  17.66469000  8.49134000 31.20329000
  20.60885000  8.49134000 31.20329000
   7.36004000 11.03898000 31.20329000
  10.30420000 11.03898000 31.20329000
  13.24836000 11.03898000 31.20329000
  16.19252000 11.03898000 31.20329000
  19.13668000 11.03898000 31.20329000
  22.08084000 11.03898000 31.20329000
   8.83202000 13.58662000 31.20329000
  11.77618000 13.58662000 31.20329000
  14.72034000 13.58662000 31.20329000
  17.66450000 13.58662000 31.20329000
  20.60866000 13.58662000 31.20329000
  23.55282000 13.58662000 31.20329000
   2.94415000  1.69757000 33.59462000
   5.88831000  1.69757000 33.59462000
   8.83247000  1.69757000 33.59462000
  11.77663000  1.69757000 33.59462000
  14.72079000  1.69757000 33.59462000
  17.66495000  1.69757000 33.59462000
   4.41613000  4.24522000 33.59462000
   7.36029000  4.24522000 33.59462000
  10.30445000  4.24522000 33.59462000
  13.24861000  4.24522000 33.59462000
  16.19277000  4.24522000 33.59462000
  19.13693000  4.24522000 33.59462000
   5.88812000  6.79286000 33.59462000
   8.83228000  6.79286000 33.59462000
  11.77644000  6.79286000 33.59462000
  14.72060000  6.79286000 33.59462000
  17.66476000  6.79286000 33.59462000
  20.60892000  6.79286000 33.59462000
   7.36010000  9.34050000 33.59462000
  10.30426000  9.34050000 33.59462000
  13.24842000  9.34050000 33.59462000
  16.19258000  9.34050000 33.59462000
  19.13674000  9.34050000 33.59462000
  22.08090000  9.34050000 33.59462000
   8.83209000 11.88814000 33.59462000
  11.77625000 11.88814000 33.59462000
  14.72041000 11.88814000 33.59462000
  17.66457000 11.88814000 33.59462000
  20.60873000 11.88814000 33.59462000
  23.55289000 11.88814000 33.59462000
  10.30407000 14.43578000 33.59462000
  13.24824000 14.43578000 33.59462000
  16.19240000 14.43578000 33.59462000
  19.13655000 14.43578000 33.59462000
  22.08071000 14.43578000 33.59462000
  25.02488000 14.43578000 33.59462000
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  409661
 k-point   2 :   0.5000-0.0000 0.0000  plane waves:  409710
 k-point   3 :   0.0000 0.5000 0.0000  plane waves:  409686
 k-point   4 :   0.5000 0.5000 0.0000  plane waves:  409718

 maximum and minimum number of plane-waves per node :     51268    51169

 maximum number of plane-waves:    409718
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   30   IZMAX=  121
   IXMIN=  -31   IYMIN=  -31   IZMIN= -121


 real space projection operators:
  total allocation   :     229619.25 KBytes
  max/ min on nodes  :      29107.41      27599.77


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


 total amount of memory used by VASP MPI-rank0  1135777. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      64524. kBytes
   fftplans  :     171024. kBytes
   grid      :      86317. kBytes
   one-center:        559. kBytes
   wavefun   :     783353. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 61   NGZ =243
  (NGX  =252   NGY  =252   NGZ  =972)
  gives a total of 904203 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    3146.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          821
 Maximum index for augmentation-charges         3697 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.067
 Maximum number of real-space cells 4x 4x 1
 Maximum number of reciprocal cells 2x 2x 6

    FEWALD:  cpu time      0.1365: real time      0.1365


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




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


    POTLOK:  cpu time      2.0955: real time      2.0968
    SETDIJ:  cpu time      4.3702: real time      4.3714
     EDDAV:  cpu time   1448.3595: real time   1448.8814
       DOS:  cpu time      0.2275: real time      0.2329
    --------------------------------------------
      LOOP:  cpu time   1455.0528: real time   1455.5824

 eigenvalue-minimisations  : 15120
 total energy-change (2. order) : 0.2156944E+05  (-0.1189299E+06)
 number of electron    3146.0000000 magnetization 
 augmentation part     3146.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3337480.29047797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4364.20257974
  PAW double counting   =    249991.88595890  -243388.89855968
  entropy T*S    EENTRO =        -0.22307136
  eigenvalues    EBANDS =      9097.98779651
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     21569.44373354 eV

  energy without entropy =    21569.66680490  energy(sigma->0) =    21569.55526922


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




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


     EDDAV:  cpu time   1721.6126: real time   1722.2119
       DOS:  cpu time      0.2240: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time   1721.8367: real time   1722.4360

 eigenvalue-minimisations  : 18928
 total energy-change (2. order) :-0.2067009E+05  (-0.1892253E+05)
 number of electron    3146.0000000 magnetization 
 augmentation part     3146.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3337480.29047797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4364.20257974
  PAW double counting   =    249991.88595890  -243388.89855968
  entropy T*S    EENTRO =        -0.14324808
  eigenvalues    EBANDS =    -11572.18696156
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       899.34879875 eV

  energy without entropy =      899.49204684  energy(sigma->0) =      899.42042279


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




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


     EDDAV:  cpu time   1589.1746: real time   1590.4028
       DOS:  cpu time      0.3414: real time      0.3416
    --------------------------------------------
      LOOP:  cpu time   1589.5160: real time   1590.7444

 eigenvalue-minimisations  : 17304
 total energy-change (2. order) :-0.1774395E+04  (-0.1678182E+04)
 number of electron    3146.0000000 magnetization 
 augmentation part     3146.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3337480.29047797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4364.20257974
  PAW double counting   =    249991.88595890  -243388.89855968
  entropy T*S    EENTRO =        -0.16151630
  eigenvalues    EBANDS =    -13346.56375687
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -875.04626477 eV

  energy without entropy =     -874.88474847  energy(sigma->0) =     -874.96550662


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




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


     EDDAV:  cpu time   1636.8060: real time   1637.9501
       DOS:  cpu time      0.2029: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time   1637.0090: real time   1638.1530

 eigenvalue-minimisations  : 18176
 total energy-change (2. order) :-0.5160671E+02  (-0.5096527E+02)
 number of electron    3146.0000000 magnetization 
 augmentation part     3146.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3337480.29047797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4364.20257974
  PAW double counting   =    249991.88595890  -243388.89855968
  entropy T*S    EENTRO =        -0.17144408
  eigenvalues    EBANDS =    -13398.16053464
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -926.65297032 eV

  energy without entropy =     -926.48152624  energy(sigma->0) =     -926.56724828


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




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


     EDDAV:  cpu time   1579.8646: real time   1581.5691
       DOS:  cpu time      0.3414: real time      0.3414
    CHARGE:  cpu time     76.0341: real time     76.1379
    MIXING:  cpu time      0.0493: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time   1656.2894: real time   1658.0978

 eigenvalue-minimisations  : 17424
 total energy-change (2. order) :-0.1193742E+01  (-0.1189169E+01)
 number of electron    3146.0000051 magnetization 
 augmentation part     1103.0009978 magnetization 

 Broyden mixing:
  rms(total) = 0.12022E+02    rms(broyden)= 0.12022E+02
  rms(prec ) = 0.12044E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3337480.29047797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4364.20257974
  PAW double counting   =    249991.88595890  -243388.89855968
  entropy T*S    EENTRO =        -0.17208757
  eigenvalues    EBANDS =    -13399.35363286
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.84671204 eV

  energy without entropy =     -927.67462446  energy(sigma->0) =     -927.76066825


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




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


    POTLOK:  cpu time      1.9251: real time      1.9319
    SETDIJ:  cpu time      3.5260: real time      3.5278
    EDDIAG:  cpu time    248.8822: real time    249.0421
  RMM-DIIS:  cpu time    656.9681: real time    657.3644
    ORTHCH:  cpu time     60.8131: real time     60.8313
       DOS:  cpu time      0.0397: real time      0.0397
    CHARGE:  cpu time     79.3858: real time     79.4201
    MIXING:  cpu time      0.0433: real time      0.0433
    --------------------------------------------
      LOOP:  cpu time   1051.5834: real time   1052.2007

 eigenvalue-minimisations  : 15904
 total energy-change (2. order) : 0.6842651E+02  (-0.1897083E+02)
 number of electron    3146.0000053 magnetization 
 augmentation part     1140.8456361 magnetization 

 Broyden mixing:
  rms(total) = 0.83273E+01    rms(broyden)= 0.83272E+01
  rms(prec ) = 0.83299E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
  1.8833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334961.91916433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4268.02568390
  PAW double counting   =    264250.40273532  -257974.40764214
  entropy T*S    EENTRO =        -0.23788520
  eigenvalues    EBANDS =    -15426.06344061
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -859.42020566 eV

  energy without entropy =     -859.18232046  energy(sigma->0) =     -859.30126306


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




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


    POTLOK:  cpu time      1.8658: real time      1.8734
    SETDIJ:  cpu time      3.7346: real time      3.7361
    EDDIAG:  cpu time    247.4574: real time    247.6248
  RMM-DIIS:  cpu time    657.7821: real time    658.3593
    ORTHCH:  cpu time     60.6979: real time     60.7163
       DOS:  cpu time      0.2183: real time      0.2183
    CHARGE:  cpu time     79.5620: real time     79.6047
    MIXING:  cpu time      0.0559: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time   1051.3741: real time   1052.1888

 eigenvalue-minimisations  : 16311
 total energy-change (2. order) : 0.8793347E+00  (-0.5083671E+01)
 number of electron    3146.0000054 magnetization 
 augmentation part     1154.6334548 magnetization 

 Broyden mixing:
  rms(total) = 0.32793E+01    rms(broyden)= 0.32793E+01
  rms(prec ) = 0.32880E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7931
  1.1021  2.4840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333967.40280337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4224.57117246
  PAW double counting   =    283717.56283828  -277717.23250102
  entropy T*S    EENTRO =        -0.20529298
  eigenvalues    EBANDS =    -16100.61379171
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -858.54087092 eV

  energy without entropy =     -858.33557794  energy(sigma->0) =     -858.43822443


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




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


    POTLOK:  cpu time      1.8560: real time      1.8649
    SETDIJ:  cpu time      3.7450: real time      3.7463
    EDDIAG:  cpu time    247.0011: real time    247.1169
  RMM-DIIS:  cpu time    684.4756: real time    685.2543
    ORTHCH:  cpu time     60.6264: real time     60.6446
       DOS:  cpu time      0.2039: real time      0.2040
    CHARGE:  cpu time     79.4767: real time     79.5983
    MIXING:  cpu time      0.0427: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time   1077.4275: real time   1078.4721

 eigenvalue-minimisations  : 16492
 total energy-change (2. order) : 0.4417706E+00  (-0.1371386E+01)
 number of electron    3146.0000053 magnetization 
 augmentation part     1151.0588559 magnetization 

 Broyden mixing:
  rms(total) = 0.10050E+01    rms(broyden)= 0.10050E+01
  rms(prec ) = 0.11288E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4677
  2.5134  1.2333  0.6563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334037.01786855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4229.68368575
  PAW double counting   =    291001.57370515  -285075.36835633
  entropy T*S    EENTRO =        -0.15716346
  eigenvalues    EBANDS =    -15961.59261030
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -858.09910034 eV

  energy without entropy =     -857.94193689  energy(sigma->0) =     -858.02051862


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




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


    POTLOK:  cpu time      1.8582: real time      1.8651
    SETDIJ:  cpu time      3.7405: real time      3.7419
    EDDIAG:  cpu time    246.8139: real time    247.1018
  RMM-DIIS:  cpu time    673.9988: real time    675.2414
    ORTHCH:  cpu time     60.5661: real time     60.5845
       DOS:  cpu time      0.2137: real time      0.2138
    CHARGE:  cpu time     79.4678: real time     79.5373
    MIXING:  cpu time      0.0484: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time   1066.7074: real time   1068.3342

 eigenvalue-minimisations  : 16337
 total energy-change (2. order) :-0.4241267E+00  (-0.1754688E+00)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2600783 magnetization 

 Broyden mixing:
  rms(total) = 0.87909E+00    rms(broyden)= 0.87908E+00
  rms(prec ) = 0.12568E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1690
  2.5005  1.2418  0.6571  0.2765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334077.15644536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4230.92000577
  PAW double counting   =    290923.65378903  -284995.02038618
  entropy T*S    EENTRO =        -0.07614589
  eigenvalues    EBANDS =    -15925.62355187
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -858.52322709 eV

  energy without entropy =     -858.44708120  energy(sigma->0) =     -858.48515415


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




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


    POTLOK:  cpu time      1.8540: real time      1.8599
    SETDIJ:  cpu time      3.7543: real time      3.7555
    EDDIAG:  cpu time    248.1557: real time    248.2645
  RMM-DIIS:  cpu time    704.8083: real time    705.6497
    ORTHCH:  cpu time     60.6435: real time     60.6656
       DOS:  cpu time      0.2529: real time      0.2532
    CHARGE:  cpu time     79.4748: real time     79.5279
    MIXING:  cpu time      0.0495: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time   1098.9930: real time   1100.0257

 eigenvalue-minimisations  : 17063
 total energy-change (2. order) : 0.1976246E+01  (-0.3365782E-01)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.3110460 magnetization 

 Broyden mixing:
  rms(total) = 0.18446E+00    rms(broyden)= 0.18445E+00
  rms(prec ) = 0.18633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0746
  2.4653  1.2589  0.6971  0.6971  0.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334079.07764659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4230.99136289
  PAW double counting   =    290723.27813899  -284793.06914901
  entropy T*S    EENTRO =        -0.20938266
  eigenvalues    EBANDS =    -15923.23981227
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.54698125 eV

  energy without entropy =     -856.33759859  energy(sigma->0) =     -856.44228992


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




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


    POTLOK:  cpu time      1.8566: real time      1.8652
    SETDIJ:  cpu time      4.0865: real time      4.0918
    EDDIAG:  cpu time    247.4530: real time    247.6000
  RMM-DIIS:  cpu time    701.2635: real time    701.9742
    ORTHCH:  cpu time     60.6521: real time     60.6775
       DOS:  cpu time      0.1963: real time      0.1963
    CHARGE:  cpu time     79.2499: real time     79.3845
    MIXING:  cpu time      0.0399: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time   1094.7977: real time   1095.8293

 eigenvalue-minimisations  : 17198
 total energy-change (2. order) : 0.9042859E-02  (-0.1015481E-01)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2743361 magnetization 

 Broyden mixing:
  rms(total) = 0.10015E+00    rms(broyden)= 0.10015E+00
  rms(prec ) = 0.10132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0799
  2.4154  1.3469  0.9002  0.9002  0.6587  0.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334082.68092274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.24796571
  PAW double counting   =    290260.66212244  -284327.07943317
  entropy T*S    EENTRO =        -0.21568283
  eigenvalues    EBANDS =    -15923.25149520
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.53793839 eV

  energy without entropy =     -856.32225556  energy(sigma->0) =     -856.43009697


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




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


    POTLOK:  cpu time      1.8714: real time      1.8774
    SETDIJ:  cpu time      4.1117: real time      4.1132
    EDDIAG:  cpu time    247.3212: real time    247.6121
  RMM-DIIS:  cpu time    747.7839: real time    749.2678
    ORTHCH:  cpu time     60.7991: real time     60.8654
       DOS:  cpu time      0.1666: real time      0.1668
    CHARGE:  cpu time     79.4070: real time     79.4744
    MIXING:  cpu time      0.0397: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time   1141.5007: real time   1143.4167

 eigenvalue-minimisations  : 18283
 total energy-change (2. order) :-0.6528473E-02  (-0.3420279E-02)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2098208 magnetization 

 Broyden mixing:
  rms(total) = 0.49307E-01    rms(broyden)= 0.49307E-01
  rms(prec ) = 0.50994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2442
  2.5129  2.5129  1.2466  0.7629  0.7629  0.6518  0.2590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334079.72581565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.49340612
  PAW double counting   =    289743.27680728  -283806.58147362
  entropy T*S    EENTRO =        -0.21687613
  eigenvalues    EBANDS =    -15929.57002226
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.54446686 eV

  energy without entropy =     -856.32759073  energy(sigma->0) =     -856.43602880


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




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


    POTLOK:  cpu time      1.8976: real time      1.9054
    SETDIJ:  cpu time      4.1139: real time      4.1167
    EDDIAG:  cpu time    247.2406: real time    247.4770
  RMM-DIIS:  cpu time    703.5643: real time    704.3435
    ORTHCH:  cpu time     60.7337: real time     60.7620
       DOS:  cpu time      0.1194: real time      0.1194
    CHARGE:  cpu time     79.2795: real time     79.3346
    MIXING:  cpu time      0.0403: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time   1096.9892: real time   1098.0988

 eigenvalue-minimisations  : 17248
 total energy-change (2. order) :-0.1002412E-01  (-0.9971030E-03)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.1689146 magnetization 

 Broyden mixing:
  rms(total) = 0.26209E-01    rms(broyden)= 0.26209E-01
  rms(prec ) = 0.32663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1895
  2.4784  2.4784  1.2940  0.2593  0.8472  0.8472  0.6942  0.6177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334065.09544614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.60916880
  PAW double counting   =    289165.97058728  -283226.71476535
  entropy T*S    EENTRO =        -0.21853901
  eigenvalues    EBANDS =    -15946.88500398
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55449099 eV

  energy without entropy =     -856.33595198  energy(sigma->0) =     -856.44522148


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




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


    POTLOK:  cpu time      1.8536: real time      1.8766
    SETDIJ:  cpu time      4.1334: real time      4.1360
    EDDIAG:  cpu time    247.3166: real time    247.5335
  RMM-DIIS:  cpu time    701.8178: real time    702.7627
    ORTHCH:  cpu time     60.6681: real time     60.6961
       DOS:  cpu time      0.1461: real time      0.1462
    CHARGE:  cpu time     78.5204: real time     78.6815
    MIXING:  cpu time      0.0499: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time   1094.5059: real time   1095.8827

 eigenvalue-minimisations  : 17247
 total energy-change (2. order) :-0.5045157E-03  (-0.2431383E-03)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2010699 magnetization 

 Broyden mixing:
  rms(total) = 0.97679E-02    rms(broyden)= 0.97677E-02
  rms(prec ) = 0.11708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1512
  2.5077  2.5077  1.2980  0.9077  0.9077  0.2593  0.7047  0.7047  0.5638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334054.77474046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.48850441
  PAW double counting   =    289188.55085455  -283249.84348401
  entropy T*S    EENTRO =        -0.21745661
  eigenvalues    EBANDS =    -15956.53818079
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55499550 eV

  energy without entropy =     -856.33753889  energy(sigma->0) =     -856.44626719


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




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


    POTLOK:  cpu time      1.8832: real time      1.8906
    SETDIJ:  cpu time      4.0867: real time      4.0892
    EDDIAG:  cpu time    246.2479: real time    246.5784
  RMM-DIIS:  cpu time    741.0252: real time    741.9516
    ORTHCH:  cpu time     60.7335: real time     60.7817
       DOS:  cpu time      0.2133: real time      0.2133
    CHARGE:  cpu time     78.5758: real time     78.6321
    MIXING:  cpu time      0.0429: real time      0.0429
    --------------------------------------------
      LOOP:  cpu time   1132.8086: real time   1134.1799

 eigenvalue-minimisations  : 18218
 total energy-change (2. order) :-0.9518011E-03  (-0.7042183E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2071434 magnetization 

 Broyden mixing:
  rms(total) = 0.61935E-02    rms(broyden)= 0.61934E-02
  rms(prec ) = 0.84379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1965
  2.7440  2.2790  1.8184  1.2902  0.8624  0.8624  0.2593  0.6520  0.6520  0.5452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334047.45309698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.46138931
  PAW double counting   =    289171.64863094  -283232.97286754
  entropy T*S    EENTRO =        -0.21758755
  eigenvalues    EBANDS =    -15963.80192288
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55594730 eV

  energy without entropy =     -856.33835975  energy(sigma->0) =     -856.44715353


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




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


    POTLOK:  cpu time      1.8863: real time      1.9028
    SETDIJ:  cpu time      3.9180: real time      3.9226
    EDDIAG:  cpu time    247.0225: real time    247.2241
  RMM-DIIS:  cpu time    721.6742: real time    722.5279
    ORTHCH:  cpu time     60.7250: real time     60.7681
       DOS:  cpu time      0.2425: real time      0.2427
    CHARGE:  cpu time     78.4544: real time     78.5480
    MIXING:  cpu time      0.0445: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time   1113.9674: real time   1115.1806

 eigenvalue-minimisations  : 17562
 total energy-change (2. order) :-0.1288171E-02  (-0.4571001E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2092244 magnetization 

 Broyden mixing:
  rms(total) = 0.44653E-02    rms(broyden)= 0.44651E-02
  rms(prec ) = 0.69623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2294
  2.8587  2.4025  2.0850  1.3259  0.9794  0.9794  0.2593  0.7376  0.7376  0.5789
  0.5789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334033.70049435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.42507597
  PAW double counting   =    289153.98198082  -283215.34377888
  entropy T*S    EENTRO =        -0.21743449
  eigenvalues    EBANDS =    -15977.48209194
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55723547 eV

  energy without entropy =     -856.33980098  energy(sigma->0) =     -856.44851823


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




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


    POTLOK:  cpu time      1.8941: real time      1.9027
    SETDIJ:  cpu time      3.9075: real time      3.9135
    EDDIAG:  cpu time    246.9485: real time    247.2016
  RMM-DIIS:  cpu time    726.9066: real time    727.8501
    ORTHCH:  cpu time     60.6460: real time     60.6755
       DOS:  cpu time      0.2460: real time      0.2463
    CHARGE:  cpu time     78.3716: real time     78.5338
    MIXING:  cpu time      0.0478: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time   1118.9682: real time   1120.3714

 eigenvalue-minimisations  : 17830
 total energy-change (2. order) :-0.7667672E-03  (-0.3129806E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2097749 magnetization 

 Broyden mixing:
  rms(total) = 0.38240E-02    rms(broyden)= 0.38238E-02
  rms(prec ) = 0.64429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2174
  2.9008  2.4894  1.9800  1.4429  0.2593  1.1261  0.8648  0.8648  0.8152  0.7168
  0.5948  0.5544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334019.05896071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.39995959
  PAW double counting   =    289136.70767068  -283197.99595755
  entropy T*S    EENTRO =        -0.21741243
  eigenvalues    EBANDS =    -15992.17280921
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55800224 eV

  energy without entropy =     -856.34058981  energy(sigma->0) =     -856.44929602


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




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


    POTLOK:  cpu time      1.8634: real time      1.8701
    SETDIJ:  cpu time      3.9043: real time      3.9070
    EDDIAG:  cpu time    247.1997: real time    247.4389
  RMM-DIIS:  cpu time    737.5222: real time    738.9239
    ORTHCH:  cpu time     60.6378: real time     60.7349
       DOS:  cpu time      0.2022: real time      0.2025
    CHARGE:  cpu time     78.4154: real time     78.4614
    MIXING:  cpu time      0.0501: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time   1129.7953: real time   1131.5888

 eigenvalue-minimisations  : 18118
 total energy-change (2. order) :-0.2870109E-03  (-0.2668353E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2136022 magnetization 

 Broyden mixing:
  rms(total) = 0.36802E-02    rms(broyden)= 0.36801E-02
  rms(prec ) = 0.59481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3404
  3.5615  2.5355  2.5355  1.4698  1.4698  1.2737  0.2593  0.8628  0.8628  0.7268
  0.7268  0.5886  0.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3334002.77248024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.36421408
  PAW double counting   =    289135.14902946  -283196.42430784
  entropy T*S    EENTRO =        -0.21742305
  eigenvalues    EBANDS =    -16008.43682906
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55828925 eV

  energy without entropy =     -856.34086620  energy(sigma->0) =     -856.44957772


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




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


    POTLOK:  cpu time      1.8740: real time      1.8812
    SETDIJ:  cpu time      3.9049: real time      3.9075
    EDDIAG:  cpu time    246.6675: real time    246.8675
  RMM-DIIS:  cpu time    925.3862: real time    926.5865
    ORTHCH:  cpu time     60.4839: real time     60.5164
       DOS:  cpu time      0.2617: real time      0.2619
    CHARGE:  cpu time     78.2554: real time     78.2843
    MIXING:  cpu time      0.0516: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time   1316.8853: real time   1318.3570

 eigenvalue-minimisations  : 22541
 total energy-change (2. order) : 0.9396957E-04  (-0.2354333E-03)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2266712 magnetization 

 Broyden mixing:
  rms(total) = 0.33326E-02    rms(broyden)= 0.33324E-02
  rms(prec ) = 0.49373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4365
  5.1014  2.6196  2.6196  1.6467  1.6467  1.2707  0.2593  0.8616  0.8616  0.7218
  0.7218  0.6468  0.5902  0.5428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333947.04492480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.23592036
  PAW double counting   =    289150.92030210  -283212.32096336
  entropy T*S    EENTRO =        -0.21732608
  eigenvalues    EBANDS =    -16063.91071090
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55819528 eV

  energy without entropy =     -856.34086920  energy(sigma->0) =     -856.44953224


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




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


    POTLOK:  cpu time      1.8708: real time      1.8781
    SETDIJ:  cpu time      3.9092: real time      3.9109
    EDDIAG:  cpu time    246.4867: real time    246.6269
  RMM-DIIS:  cpu time    782.7297: real time    783.2268
    ORTHCH:  cpu time     60.6786: real time     60.7064
       DOS:  cpu time      0.1896: real time      0.1896
    CHARGE:  cpu time     78.1872: real time     78.2129
    MIXING:  cpu time      0.0927: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time   1174.1446: real time   1174.8444

 eigenvalue-minimisations  : 19415
 total energy-change (2. order) : 0.1591473E-02  (-0.3838938E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2306099 magnetization 

 Broyden mixing:
  rms(total) = 0.21618E-02    rms(broyden)= 0.21615E-02
  rms(prec ) = 0.35383E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7274
  9.2346  2.7414  2.5924  1.8811  1.8811  1.2788  0.2593  0.9909  0.9909  0.7916
  0.7916  0.6714  0.6714  0.5899  0.5450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333920.22023021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.18265649
  PAW double counting   =    289157.55995368  -283218.94743256
  entropy T*S    EENTRO =        -0.21734174
  eigenvalues    EBANDS =    -16090.69371688
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55660381 eV

  energy without entropy =     -856.33926207  energy(sigma->0) =     -856.44793294


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




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


    POTLOK:  cpu time      1.8834: real time      1.8896
    SETDIJ:  cpu time      3.2431: real time      3.2443
    EDDIAG:  cpu time    246.2835: real time    246.3900
  RMM-DIIS:  cpu time    726.8160: real time    727.1989
    ORTHCH:  cpu time     60.6555: real time     60.6822
       DOS:  cpu time      0.2542: real time      0.2542
    CHARGE:  cpu time     78.1869: real time     78.2237
    MIXING:  cpu time      0.1120: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time   1117.4347: real time   1117.9949

 eigenvalue-minimisations  : 17997
 total energy-change (2. order) : 0.1784594E-02  (-0.1536529E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2327924 magnetization 

 Broyden mixing:
  rms(total) = 0.16771E-02    rms(broyden)= 0.16767E-02
  rms(prec ) = 0.29888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8203
 11.3173  2.7613  2.3995  2.1628  1.8122  1.3433  0.2593  1.0888  1.0888  0.8347
  0.8347  0.7357  0.7357  0.5462  0.5821  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333895.36335829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.14345500
  PAW double counting   =    289161.81591373  -283223.13311742
  entropy T*S    EENTRO =        -0.21732567
  eigenvalues    EBANDS =    -16115.57989398
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55481921 eV

  energy without entropy =     -856.33749355  energy(sigma->0) =     -856.44615638


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




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


    POTLOK:  cpu time      1.8913: real time      1.8998
    SETDIJ:  cpu time      3.2746: real time      3.2755
    EDDIAG:  cpu time    246.1513: real time    246.2468
  RMM-DIIS:  cpu time    716.8194: real time    717.1159
    ORTHCH:  cpu time     60.7133: real time     60.7273
       DOS:  cpu time      0.2759: real time      0.2759
    CHARGE:  cpu time     78.0720: real time     78.0947
    MIXING:  cpu time      0.2040: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time   1107.4018: real time   1107.8399

 eigenvalue-minimisations  : 17696
 total energy-change (2. order) : 0.4467714E-03  (-0.3751417E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2328315 magnetization 

 Broyden mixing:
  rms(total) = 0.15575E-02    rms(broyden)= 0.15571E-02
  rms(prec ) = 0.27893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8880
 12.7117  2.7297  2.5647  2.5647  1.6781  1.6781  1.2620  0.2593  0.9361  0.9361
  0.8099  0.8099  0.7080  0.7080  0.5482  0.6159  0.5763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333884.72989369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.13697050
  PAW double counting   =    289157.82309760  -283219.07982325
  entropy T*S    EENTRO =        -0.21737431
  eigenvalues    EBANDS =    -16126.26685670
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55437244 eV

  energy without entropy =     -856.33699814  energy(sigma->0) =     -856.44568529


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




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


    POTLOK:  cpu time      1.8978: real time      1.9056
    SETDIJ:  cpu time      3.2499: real time      3.2508
    EDDIAG:  cpu time    245.8480: real time    245.9254
  RMM-DIIS:  cpu time    714.8753: real time    715.1184
    ORTHCH:  cpu time     60.4395: real time     60.4524
       DOS:  cpu time      0.2760: real time      0.2760
    CHARGE:  cpu time     78.0986: real time     78.1211
    MIXING:  cpu time      0.1504: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time   1104.8353: real time   1105.2003

 eigenvalue-minimisations  : 17617
 total energy-change (2. order) : 0.2705724E-03  (-0.4173401E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2332090 magnetization 

 Broyden mixing:
  rms(total) = 0.14133E-02    rms(broyden)= 0.14128E-02
  rms(prec ) = 0.24933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0333
 14.1783  4.0656  2.7854  2.2998  2.2998  1.4308  1.4308  1.2679  0.2593  0.8406
  0.8406  0.8904  0.8904  0.6986  0.6986  0.5472  0.5878  0.5878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333870.47971193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.12895564
  PAW double counting   =    289159.20903206  -283220.45122712
  entropy T*S    EENTRO =        -0.21739778
  eigenvalues    EBANDS =    -16140.52326016
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55410187 eV

  energy without entropy =     -856.33670409  energy(sigma->0) =     -856.44540298


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




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


    POTLOK:  cpu time      1.8961: real time      1.9017
    SETDIJ:  cpu time      3.2727: real time      3.2737
    EDDIAG:  cpu time    245.7043: real time    245.7760
  RMM-DIIS:  cpu time    834.9450: real time    835.2352
    ORTHCH:  cpu time     60.4653: real time     60.4826
       DOS:  cpu time      0.3334: real time      0.3334
    CHARGE:  cpu time     77.7692: real time     77.7874
    MIXING:  cpu time      0.1525: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time   1224.5384: real time   1224.9426

 eigenvalue-minimisations  : 20662
 total energy-change (2. order) : 0.6457038E-03  (-0.1222759E-04)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2354240 magnetization 

 Broyden mixing:
  rms(total) = 0.11025E-02    rms(broyden)= 0.11019E-02
  rms(prec ) = 0.20129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1906
 15.8068  6.0451  2.7805  2.3317  2.3317  1.6590  1.6590  1.3000  0.2593  0.9632
  0.9632  0.8327  0.8327  0.7390  0.7390  0.6698  0.5470  0.5812  0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333847.14983684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.11685066
  PAW double counting   =    289165.89407184  -283227.19237224
  entropy T*S    EENTRO =        -0.21736072
  eigenvalues    EBANDS =    -16163.78431628
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55345617 eV

  energy without entropy =     -856.33609545  energy(sigma->0) =     -856.44477581


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




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


    POTLOK:  cpu time      1.8976: real time      1.9027
    SETDIJ:  cpu time      3.2741: real time      3.2750
    EDDIAG:  cpu time    244.2084: real time    244.2741
  RMM-DIIS:  cpu time    708.1886: real time    708.4529
    ORTHCH:  cpu time     60.4404: real time     60.4558
       DOS:  cpu time      0.3238: real time      0.3240
    CHARGE:  cpu time     77.8373: real time     77.8615
    MIXING:  cpu time      0.1545: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time   1096.3247: real time   1096.7005

 eigenvalue-minimisations  : 17517
 total energy-change (2. order) : 0.5510042E-03  (-0.4489687E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2354169 magnetization 

 Broyden mixing:
  rms(total) = 0.85747E-03    rms(broyden)= 0.85668E-03
  rms(prec ) = 0.17545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3632
 18.1334  7.8521  2.7660  2.5761  2.1721  2.1721  1.4255  1.4255  0.2593  1.1090
  1.0247  0.8425  0.8425  0.8149  0.7378  0.7378  0.6639  0.5482  0.5899  0.5705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333835.07955822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.11775282
  PAW double counting   =    289163.50427801  -283224.80062460
  entropy T*S    EENTRO =        -0.21736518
  eigenvalues    EBANDS =    -16175.85689539
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55290516 eV

  energy without entropy =     -856.33553998  energy(sigma->0) =     -856.44422257


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




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


    POTLOK:  cpu time      1.8958: real time      1.9041
    SETDIJ:  cpu time      3.3858: real time      3.3867
    EDDIAG:  cpu time    243.4945: real time    243.5611
  RMM-DIIS:  cpu time    673.0958: real time    673.3150
    ORTHCH:  cpu time     60.3047: real time     60.3385
       DOS:  cpu time      0.3221: real time      0.3221
    CHARGE:  cpu time     77.8322: real time     77.8509
    MIXING:  cpu time      0.1612: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time   1060.4922: real time   1060.8397

 eigenvalue-minimisations  : 16293
 total energy-change (2. order) : 0.1602817E-03  (-0.2360892E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2346213 magnetization 

 Broyden mixing:
  rms(total) = 0.72828E-03    rms(broyden)= 0.72735E-03
  rms(prec ) = 0.15864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4775
 20.3422  8.8611  2.7703  2.7703  2.3400  1.8547  1.8547  1.3917  1.3453  0.2593
  0.9586  0.9586  0.8491  0.8491  0.7762  0.7762  0.7044  0.6576  0.5479  0.5865
  0.5742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333826.87083561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.12107504
  PAW double counting   =    289160.05162620  -283221.33417906
  entropy T*S    EENTRO =        -0.21737901
  eigenvalues    EBANDS =    -16184.08255983
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55274488 eV

  energy without entropy =     -856.33536587  energy(sigma->0) =     -856.44405537


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




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


    POTLOK:  cpu time      1.8785: real time      1.8869
    SETDIJ:  cpu time      3.3861: real time      3.3871
    EDDIAG:  cpu time    243.2796: real time    243.3470
  RMM-DIIS:  cpu time    669.4554: real time    669.6849
    ORTHCH:  cpu time     60.3915: real time     60.4045
       DOS:  cpu time      0.2103: real time      0.2103
    CHARGE:  cpu time     77.7841: real time     77.8050
    MIXING:  cpu time      0.1658: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time   1056.5514: real time   1056.8916

 eigenvalue-minimisations  : 16085
 total energy-change (2. order) :-0.7274374E-04  (-0.2801254E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2348623 magnetization 

 Broyden mixing:
  rms(total) = 0.69497E-03    rms(broyden)= 0.69399E-03
  rms(prec ) = 0.14929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5246
 21.7121  9.4054  3.1373  2.6072  2.6072  1.9807  1.9807  1.3514  1.3514  1.1617
  0.2593  0.9170  0.9170  0.8335  0.8335  0.7420  0.7420  0.6473  0.6473  0.5476
  0.5850  0.5752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333818.51895195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.11957148
  PAW double counting   =    289159.86221472  -283221.15312017
  entropy T*S    EENTRO =        -0.21738345
  eigenvalues    EBANDS =    -16192.42465566
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55281762 eV

  energy without entropy =     -856.33543417  energy(sigma->0) =     -856.44412590


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




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


    POTLOK:  cpu time      1.8868: real time      1.8953
    SETDIJ:  cpu time      3.3987: real time      3.3998
    EDDIAG:  cpu time    243.4665: real time    243.5322
  RMM-DIIS:  cpu time    643.9883: real time    644.1906
    ORTHCH:  cpu time     60.4772: real time     60.4946
       DOS:  cpu time      0.1971: real time      0.1972
    CHARGE:  cpu time     77.8323: real time     77.8540
    MIXING:  cpu time      0.1713: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time   1031.4183: real time   1031.7351

 eigenvalue-minimisations  : 15281
 total energy-change (2. order) :-0.1383812E-03  (-0.1742990E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2353850 magnetization 

 Broyden mixing:
  rms(total) = 0.61508E-03    rms(broyden)= 0.61398E-03
  rms(prec ) = 0.13353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6803
 23.7013 10.3683  4.5539  2.6389  2.6389  2.3059  1.8146  1.5981  1.4067  1.4067
  0.2593  1.0105  1.0105  0.8498  0.8498  0.7802  0.7802  0.7031  0.6745  0.5477
  0.5876  0.5876  0.5726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333810.66205362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.11585720
  PAW double counting   =    289160.99369157  -283222.29617673
  entropy T*S    EENTRO =        -0.21737219
  eigenvalues    EBANDS =    -16200.26640965
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55295601 eV

  energy without entropy =     -856.33558382  energy(sigma->0) =     -856.44426991


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




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


    POTLOK:  cpu time      1.8873: real time      1.8937
    SETDIJ:  cpu time      3.3988: real time      3.3996
    EDDIAG:  cpu time    243.2333: real time    243.3218
  RMM-DIIS:  cpu time    667.9030: real time    668.1220
    ORTHCH:  cpu time     60.5101: real time     60.5248
       DOS:  cpu time      0.2077: real time      0.2077
    CHARGE:  cpu time     77.8055: real time     77.8241
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time   1055.1249: real time   1055.4727

 eigenvalue-minimisations  : 15772
 total energy-change (2. order) :-0.7657852E-04  (-0.2639192E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2355922 magnetization 

 Broyden mixing:
  rms(total) = 0.55097E-03    rms(broyden)= 0.54974E-03
  rms(prec ) = 0.11383E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7671
 25.1953 11.0197  5.7131  2.8128  2.5114  2.5114  1.8279  1.8279  1.4002  1.4002
  0.2593  1.1502  0.9282  0.9282  0.8490  0.8490  0.7760  0.7760  0.7193  0.6671
  0.5475  0.5906  0.5754  0.5745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333797.58312522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.11167496
  PAW double counting   =    289161.32722951  -283222.61463920
  entropy T*S    EENTRO =        -0.21738206
  eigenvalues    EBANDS =    -16213.35629798
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55303258 eV

  energy without entropy =     -856.33565052  energy(sigma->0) =     -856.44434155


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




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


    POTLOK:  cpu time      1.8882: real time      1.8952
    SETDIJ:  cpu time      3.3923: real time      3.3931
    EDDIAG:  cpu time    243.2971: real time    243.3600
  RMM-DIIS:  cpu time    583.1230: real time    583.3255
    ORTHCH:  cpu time     60.2641: real time     60.2776
       DOS:  cpu time      0.2325: real time      0.2325
    CHARGE:  cpu time     77.7848: real time     77.8031
    MIXING:  cpu time      0.1885: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time    970.1704: real time    970.4754

 eigenvalue-minimisations  : 13740
 total energy-change (2. order) : 0.5838397E-04  (-0.6137079E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2360356 magnetization 

 Broyden mixing:
  rms(total) = 0.56068E-03    rms(broyden)= 0.55947E-03
  rms(prec ) = 0.10418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8470
 26.5109 11.6722  6.7712  2.8362  2.7160  2.4754  2.1589  1.7331  1.7331  1.3084
  0.2593  1.1189  1.1189  0.9816  0.8493  0.8493  0.8784  0.7746  0.7746  0.6848
  0.6848  0.5476  0.5896  0.5786  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333789.22930868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10780788
  PAW double counting   =    289162.46959404  -283223.74938074
  entropy T*S    EENTRO =        -0.21737694
  eigenvalues    EBANDS =    -16221.71381717
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55297420 eV

  energy without entropy =     -856.33559726  energy(sigma->0) =     -856.44428573


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




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


    POTLOK:  cpu time      1.9147: real time      1.9210
    SETDIJ:  cpu time      3.8068: real time      3.8078
    EDDIAG:  cpu time    243.2944: real time    243.3757
  RMM-DIIS:  cpu time    625.6669: real time    625.8816
    ORTHCH:  cpu time     60.3693: real time     60.3821
       DOS:  cpu time      0.2135: real time      0.2137
    CHARGE:  cpu time     77.7519: real time     77.7809
    MIXING:  cpu time      0.1861: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time   1013.2034: real time   1013.5489

 eigenvalue-minimisations  : 14389
 total energy-change (2. order) :-0.1780305E-04  (-0.7794827E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2366078 magnetization 

 Broyden mixing:
  rms(total) = 0.56397E-03    rms(broyden)= 0.56277E-03
  rms(prec ) = 0.91389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8934
 27.3702 12.2861  7.4060  3.1921  2.8514  2.3624  2.3624  1.8198  1.8198  1.3389
  1.3389  0.2593  1.1988  0.9842  0.9842  0.8495  0.8495  0.7901  0.7901  0.7073
  0.7073  0.6771  0.5476  0.5889  0.5783  0.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333779.04862192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10207021
  PAW double counting   =    289163.46655436  -283224.75514304
  entropy T*S    EENTRO =        -0.21736208
  eigenvalues    EBANDS =    -16231.87999693
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55299200 eV

  energy without entropy =     -856.33562992  energy(sigma->0) =     -856.44431096


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




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


    POTLOK:  cpu time      1.8878: real time      1.8962
    SETDIJ:  cpu time      3.7991: real time      3.8000
    EDDIAG:  cpu time    243.4301: real time    243.4989
  RMM-DIIS:  cpu time    631.2849: real time    631.4957
    ORTHCH:  cpu time     60.3008: real time     60.3246
       DOS:  cpu time      0.2370: real time      0.2370
    CHARGE:  cpu time     77.7516: real time     77.7696
    MIXING:  cpu time      0.1888: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time   1018.8800: real time   1019.2107

 eigenvalue-minimisations  : 14515
 total energy-change (2. order) :-0.1331331E-03  (-0.9686770E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2363662 magnetization 

 Broyden mixing:
  rms(total) = 0.47158E-03    rms(broyden)= 0.47014E-03
  rms(prec ) = 0.70060E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9317
 28.0795 12.9452  7.9276  3.8553  2.7825  2.4092  2.4092  2.0754  1.6531  1.6531
  1.3633  0.2593  1.1908  1.0475  1.0475  0.8516  0.8516  0.8165  0.8165  0.7795
  0.7047  0.6765  0.6765  0.5476  0.5889  0.5777  0.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333769.58169309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10041767
  PAW double counting   =    289163.19232550  -283224.48246515
  entropy T*S    EENTRO =        -0.21737019
  eigenvalues    EBANDS =    -16241.34384729
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55312514 eV

  energy without entropy =     -856.33575494  energy(sigma->0) =     -856.44444004


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




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


    POTLOK:  cpu time      1.8908: real time      1.8984
    SETDIJ:  cpu time      3.7973: real time      3.7983
    EDDIAG:  cpu time    243.4520: real time    243.5259
  RMM-DIIS:  cpu time    622.5572: real time    622.7517
    ORTHCH:  cpu time     60.2700: real time     60.2829
       DOS:  cpu time      0.2359: real time      0.2359
    CHARGE:  cpu time     77.7122: real time     77.7335
    MIXING:  cpu time      0.1912: real time      0.1912
    --------------------------------------------
      LOOP:  cpu time   1010.1067: real time   1010.4178

 eigenvalue-minimisations  : 14442
 total energy-change (2. order) :-0.1465417E-03  (-0.1176690E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2363581 magnetization 

 Broyden mixing:
  rms(total) = 0.36644E-03    rms(broyden)= 0.36458E-03
  rms(prec ) = 0.51855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0481
 29.1200 14.2595  8.8226  5.0789  2.7783  2.7783  2.4359  2.0449  1.8182  1.8182
  1.3674  1.3674  0.2593  1.0503  0.9996  0.9996  0.8506  0.8506  0.8108  0.8108
  0.7387  0.6909  0.6909  0.5476  0.5870  0.5804  0.5689  0.6216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333761.52758779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10056752
  PAW double counting   =    289162.59208015  -283223.88006383
  entropy T*S    EENTRO =        -0.21737533
  eigenvalues    EBANDS =    -16249.40039980
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55327168 eV

  energy without entropy =     -856.33589635  energy(sigma->0) =     -856.44458401


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




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


    POTLOK:  cpu time      1.8907: real time      1.8961
    SETDIJ:  cpu time      3.8013: real time      3.8032
    EDDIAG:  cpu time    243.5877: real time    243.6570
  RMM-DIIS:  cpu time    633.3028: real time    633.5101
    ORTHCH:  cpu time     60.5004: real time     60.5156
       DOS:  cpu time      0.2398: real time      0.2398
    CHARGE:  cpu time     77.7841: real time     77.8024
    MIXING:  cpu time      0.2006: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time   1021.3075: real time   1021.6248

 eigenvalue-minimisations  : 14551
 total energy-change (2. order) :-0.8590880E-04  (-0.1416272E-05)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2363213 magnetization 

 Broyden mixing:
  rms(total) = 0.27929E-03    rms(broyden)= 0.27686E-03
  rms(prec ) = 0.36344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2402
 30.9214 16.9775 10.0013  6.2023  3.1573  2.7236  2.3764  2.2760  1.8713  1.8713
  1.4406  1.4406  0.2593  1.1115  1.0521  1.0521  0.9275  0.8514  0.8514  0.8029
  0.8029  0.7195  0.7195  0.6732  0.5476  0.5685  0.5830  0.5830  0.6001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333754.73171553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10174908
  PAW double counting   =    289161.78246426  -283223.07218850
  entropy T*S    EENTRO =        -0.21736945
  eigenvalues    EBANDS =    -16256.19580485
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55335759 eV

  energy without entropy =     -856.33598814  energy(sigma->0) =     -856.44467286


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




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


    POTLOK:  cpu time      1.8898: real time      1.8973
    SETDIJ:  cpu time      3.7994: real time      3.8008
    EDDIAG:  cpu time    243.5439: real time    243.6160
  RMM-DIIS:  cpu time    546.3855: real time    546.5774
    ORTHCH:  cpu time     60.3829: real time     60.3958
       DOS:  cpu time      0.2107: real time      0.2107
    CHARGE:  cpu time     77.7356: real time     77.7571
    MIXING:  cpu time      0.2000: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time    934.1478: real time    934.4551

 eigenvalue-minimisations  : 12353
 total energy-change (2. order) :-0.1067126E-03  (-0.4315456E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2360063 magnetization 

 Broyden mixing:
  rms(total) = 0.22833E-03    rms(broyden)= 0.22534E-03
  rms(prec ) = 0.29671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6457
 37.7973 21.5980 11.1533  6.9170  3.5658  2.7748  2.5460  2.3969  1.9273  1.9273
  1.6008  1.3819  1.3330  0.2593  1.0466  1.0466  0.9759  0.8496  0.8496  0.8095
  0.8095  0.8107  0.7437  0.6987  0.6800  0.5476  0.5692  0.5756  0.5891  0.5891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333751.45529210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10345067
  PAW double counting   =    289161.45930631  -283222.74708861
  entropy T*S    EENTRO =        -0.21737306
  eigenvalues    EBANDS =    -16259.47597491
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55346430 eV

  energy without entropy =     -856.33609124  energy(sigma->0) =     -856.44477777


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




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


    POTLOK:  cpu time      1.9074: real time      1.9155
    SETDIJ:  cpu time      4.1792: real time      4.1805
    EDDIAG:  cpu time    243.2693: real time    243.3410
  RMM-DIIS:  cpu time    514.2455: real time    514.4038
    ORTHCH:  cpu time     60.2530: real time     60.2663
       DOS:  cpu time      0.2766: real time      0.2766
    CHARGE:  cpu time     77.8311: real time     77.8542
    MIXING:  cpu time      0.2232: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    902.1854: real time    902.4611

 eigenvalue-minimisations  : 11198
 total energy-change (2. order) :-0.1301945E-03  (-0.3141753E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2361749 magnetization 

 Broyden mixing:
  rms(total) = 0.14916E-03    rms(broyden)= 0.14455E-03
  rms(prec ) = 0.20805E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8959
 45.3079 23.2227 11.5517  7.1425  3.8048  2.8062  2.6210  2.3923  1.9951  1.9951
  1.5033  1.5033  1.4081  0.2593  1.2137  1.0357  1.0357  0.8509  0.8509  0.9046
  0.8283  0.7907  0.7907  0.7018  0.7018  0.6839  0.5476  0.5693  0.5760  0.5888
  0.5888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333749.59736592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10353615
  PAW double counting   =    289162.41370978  -283223.70236266
  entropy T*S    EENTRO =        -0.21737014
  eigenvalues    EBANDS =    -16261.33324912
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55359449 eV

  energy without entropy =     -856.33622435  energy(sigma->0) =     -856.44490942


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




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


    POTLOK:  cpu time      1.9025: real time      1.9102
    SETDIJ:  cpu time      4.1828: real time      4.1843
    EDDIAG:  cpu time    243.3889: real time    243.4503
  RMM-DIIS:  cpu time    461.0391: real time    461.2027
    ORTHCH:  cpu time     60.4280: real time     60.4409
       DOS:  cpu time      0.1718: real time      0.1718
    CHARGE:  cpu time     77.8170: real time     77.8415
    MIXING:  cpu time      0.2341: real time      0.2343
    --------------------------------------------
      LOOP:  cpu time    849.1642: real time    849.4361

 eigenvalue-minimisations  :  9218
 total energy-change (2. order) :-0.6656558E-04  (-0.1019287E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2361794 magnetization 

 Broyden mixing:
  rms(total) = 0.13073E-03    rms(broyden)= 0.12544E-03
  rms(prec ) = 0.18682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1804
 54.6154 24.2483 11.8410  7.3782  4.2004  2.8085  2.7051  2.5098  2.1344  2.1344
  1.6969  1.6969  1.3673  1.3673  0.2593  1.0351  1.0351  0.8496  0.8496  0.9120
  0.9120  0.7922  0.7922  0.7230  0.7110  0.6774  0.6457  0.5476  0.5687  0.5936
  0.5818  0.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333748.88451095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10342163
  PAW double counting   =    289162.46385969  -283223.75205920
  entropy T*S    EENTRO =        -0.21736874
  eigenvalues    EBANDS =    -16262.04651089
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55366106 eV

  energy without entropy =     -856.33629232  energy(sigma->0) =     -856.44497669


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




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


    POTLOK:  cpu time      1.9024: real time      1.9099
    SETDIJ:  cpu time      4.1645: real time      4.1658
    EDDIAG:  cpu time    243.2901: real time    243.3528
  RMM-DIIS:  cpu time    464.7794: real time    464.9424
    ORTHCH:  cpu time     60.5803: real time     60.5933
       DOS:  cpu time      0.2039: real time      0.2041
    CHARGE:  cpu time     77.7978: real time     77.8172
    MIXING:  cpu time      0.2285: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time    852.9469: real time    853.2142

 eigenvalue-minimisations  :  9455
 total energy-change (2. order) :-0.5143421E-04  (-0.1212572E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2361556 magnetization 

 Broyden mixing:
  rms(total) = 0.96140E-04    rms(broyden)= 0.88821E-04
  rms(prec ) = 0.14370E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4510
 64.1898 24.8832 12.0561  7.6887  4.9170  3.1252  2.8014  2.5516  2.2736  1.9641
  1.9641  1.5457  1.4155  1.4155  0.2593  1.0621  1.0621  0.9997  0.9997  0.8501
  0.8501  0.8261  0.8003  0.8003  0.7116  0.7116  0.6793  0.5476  0.6093  0.5689
  0.5933  0.5788  0.5823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333748.42382010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10327254
  PAW double counting   =    289162.15209775  -283223.43899140
  entropy T*S    EENTRO =        -0.21736936
  eigenvalues    EBANDS =    -16262.50840934
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55371249 eV

  energy without entropy =     -856.33634313  energy(sigma->0) =     -856.44502781


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




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


    POTLOK:  cpu time      1.9013: real time      1.9095
    SETDIJ:  cpu time      4.1790: real time      4.1802
    EDDIAG:  cpu time    243.6351: real time    243.6988
  RMM-DIIS:  cpu time    443.9307: real time    444.0898
    ORTHCH:  cpu time     60.1905: real time     60.2036
       DOS:  cpu time      0.3197: real time      0.3197
    CHARGE:  cpu time     77.8008: real time     77.8355
    MIXING:  cpu time      0.2335: real time      0.2335
    --------------------------------------------
      LOOP:  cpu time    832.1905: real time    832.4706

 eigenvalue-minimisations  :  8885
 total energy-change (2. order) :-0.1825189E-04  (-0.9733569E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2361375 magnetization 

 Broyden mixing:
  rms(total) = 0.81156E-04    rms(broyden)= 0.72337E-04
  rms(prec ) = 0.12217E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6400
 71.2889 25.2051 12.2254  8.0927  5.7261  3.4508  2.8042  2.4734  2.3745  2.0638
  2.0638  1.6569  1.6569  1.3861  1.3446  0.2593  1.0370  1.0370  0.9436  0.9436
  0.8499  0.8499  0.8521  0.7979  0.7979  0.7144  0.7144  0.6780  0.5476  0.6068
  0.5691  0.5865  0.5865  0.5754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333748.22368969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10305124
  PAW double counting   =    289162.07920890  -283223.36592134
  entropy T*S    EENTRO =        -0.21737052
  eigenvalues    EBANDS =    -16262.70851674
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55373075 eV

  energy without entropy =     -856.33636022  energy(sigma->0) =     -856.44504548


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




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


    POTLOK:  cpu time      1.8929: real time      1.8992
    SETDIJ:  cpu time      4.1681: real time      4.1693
    EDDIAG:  cpu time    243.2835: real time    243.3549
  RMM-DIIS:  cpu time    444.8940: real time    445.0559
    ORTHCH:  cpu time     60.6579: real time     60.6709
       DOS:  cpu time      0.0403: real time      0.0403
    CHARGE:  cpu time     77.8148: real time     77.8347
    MIXING:  cpu time      0.2373: real time      0.2373
    --------------------------------------------
      LOOP:  cpu time    832.9888: real time    833.2625

 eigenvalue-minimisations  :  8821
 total energy-change (2. order) :-0.2504210E-04  (-0.1024515E-06)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2361769 magnetization 

 Broyden mixing:
  rms(total) = 0.66663E-04    rms(broyden)= 0.55590E-04
  rms(prec ) = 0.96991E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6859
 74.6036 25.4047 12.3470  8.5221  6.1660  3.6334  2.7803  2.6444  2.4594  2.0728
  2.0728  1.7136  1.7136  0.2593  1.3643  1.3643  1.1188  1.0991  1.0991  0.9451
  0.9451  0.8499  0.8499  0.8073  0.8073  0.7839  0.7318  0.7012  0.6806  0.5476
  0.6025  0.5688  0.5886  0.5773  0.5822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333748.04909807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10259595
  PAW double counting   =    289162.16938867  -283223.45737590
  entropy T*S    EENTRO =        -0.21737070
  eigenvalues    EBANDS =    -16262.88140315
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55375579 eV

  energy without entropy =     -856.33638509  energy(sigma->0) =     -856.44507044


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




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


    POTLOK:  cpu time      1.9129: real time      1.9203
    SETDIJ:  cpu time      4.2347: real time      4.2357
    EDDIAG:  cpu time    240.2700: real time    240.3347
  RMM-DIIS:  cpu time    414.8506: real time    414.9965
    ORTHCH:  cpu time     60.3959: real time     60.4097
       DOS:  cpu time      0.1704: real time      0.1704
    CHARGE:  cpu time     78.1487: real time     78.1668
    MIXING:  cpu time      0.2544: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    800.2374: real time    800.4886

 eigenvalue-minimisations  :  7670
 total energy-change (2. order) :-0.2337777E-04  (-0.5001328E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362171 magnetization 

 Broyden mixing:
  rms(total) = 0.61970E-04    rms(broyden)= 0.49865E-04
  rms(prec ) = 0.82606E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7356
 77.1309 25.5642 12.5561  9.1449  6.6242  4.0510  3.0082  2.6342  2.6342  2.1695
  2.1695  1.8391  1.8391  1.4221  1.4221  1.3040  0.2593  1.0921  1.0921  0.9819
  0.9819  0.8502  0.8502  0.8490  0.8490  0.7929  0.7929  0.7202  0.7079  0.6793
  0.5476  0.6034  0.5689  0.5886  0.5769  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.90383912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10232826
  PAW double counting   =    289162.20488478  -283223.49342547
  entropy T*S    EENTRO =        -0.21737043
  eigenvalues    EBANDS =    -16263.02586459
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55377917 eV

  energy without entropy =     -856.33640874  energy(sigma->0) =     -856.44509395


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




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


    POTLOK:  cpu time      1.9084: real time      1.9142
    SETDIJ:  cpu time      4.2365: real time      4.2374
    EDDIAG:  cpu time    240.6156: real time    240.6800
  RMM-DIIS:  cpu time    447.0591: real time    447.2070
    ORTHCH:  cpu time     60.4761: real time     60.4906
       DOS:  cpu time      0.2068: real time      0.2068
    CHARGE:  cpu time     78.1744: real time     78.1926
    MIXING:  cpu time      0.2651: real time      0.2651
    --------------------------------------------
      LOOP:  cpu time    832.9419: real time    833.1937

 eigenvalue-minimisations  :  8928
 total energy-change (2. order) :-0.3390439E-04  (-0.7967102E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362399 magnetization 

 Broyden mixing:
  rms(total) = 0.54999E-04    rms(broyden)= 0.40881E-04
  rms(prec ) = 0.61467E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7674
 78.4493 25.6764 12.8591 10.1735  7.1057  4.8887  3.3395  2.7233  2.5988  2.2956
  2.2085  1.8570  1.8570  1.4588  1.4588  0.2593  1.3077  1.1919  1.1919  1.0069
  1.0069  0.8501  0.8501  0.8901  0.8901  0.8240  0.7999  0.7999  0.7177  0.7109
  0.6790  0.5476  0.6040  0.5689  0.5886  0.5769  0.5831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.77998144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10215270
  PAW double counting   =    289162.31359064  -283223.60260219
  entropy T*S    EENTRO =        -0.21737089
  eigenvalues    EBANDS =    -16263.14910930
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55381307 eV

  energy without entropy =     -856.33644218  energy(sigma->0) =     -856.44512762


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




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


    POTLOK:  cpu time      1.9206: real time      1.9266
    SETDIJ:  cpu time      4.2373: real time      4.2382
    EDDIAG:  cpu time    240.2533: real time    240.3243
  RMM-DIIS:  cpu time    417.2992: real time    417.4563
    ORTHCH:  cpu time     60.4428: real time     60.4571
       DOS:  cpu time      0.2497: real time      0.2497
    CHARGE:  cpu time     78.1125: real time     78.1376
    MIXING:  cpu time      0.2709: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time    802.7864: real time    803.0608

 eigenvalue-minimisations  :  7841
 total energy-change (2. order) :-0.1829822E-04  (-0.5177729E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362447 magnetization 

 Broyden mixing:
  rms(total) = 0.53142E-04    rms(broyden)= 0.38345E-04
  rms(prec ) = 0.55672E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8078
 79.8635 25.8216 13.8485 11.2704  7.5532  5.4575  3.4713  2.8220  2.5103  2.5103
  2.1278  1.9158  1.9158  1.6224  1.6224  1.3609  1.3609  0.2593  1.0618  1.0618
  0.9914  0.9914  0.8501  0.8501  0.8545  0.8545  0.7986  0.7986  0.7300  0.7014
  0.6819  0.6877  0.5476  0.6038  0.5689  0.5770  0.5887  0.5829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.70169989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10214781
  PAW double counting   =    289162.34321514  -283223.63161583
  entropy T*S    EENTRO =        -0.21737105
  eigenvalues    EBANDS =    -16263.22801494
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55383137 eV

  energy without entropy =     -856.33646031  energy(sigma->0) =     -856.44514584


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




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


    POTLOK:  cpu time      1.9277: real time      1.9336
    SETDIJ:  cpu time      4.2435: real time      4.2447
    EDDIAG:  cpu time    240.3398: real time    240.4097
  RMM-DIIS:  cpu time    390.2328: real time    390.3724
    ORTHCH:  cpu time     60.4809: real time     60.5087
       DOS:  cpu time      0.1816: real time      0.1816
    CHARGE:  cpu time     78.1050: real time     78.1234
    MIXING:  cpu time      0.2722: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time    775.7835: real time    776.0466

 eigenvalue-minimisations  :  6785
 total energy-change (2. order) :-0.9032956E-05  (-0.2522078E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362547 magnetization 

 Broyden mixing:
  rms(total) = 0.44298E-04    rms(broyden)= 0.24670E-04
  rms(prec ) = 0.34804E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8525
 81.0407 26.0070 15.9129 11.8205  7.8843  5.8022  3.6392  2.8757  2.6184  2.6184
  2.1937  2.1937  1.8256  1.8256  1.4844  1.4844  1.3378  0.2593  1.1243  1.1243
  1.0118  1.0118  0.8501  0.8501  0.9056  0.9056  0.8010  0.8010  0.8067  0.7227
  0.7065  0.6792  0.5476  0.6559  0.5689  0.6035  0.5770  0.5887  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.66454503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10212084
  PAW double counting   =    289162.34077998  -283223.62872173
  entropy T*S    EENTRO =        -0.21737124
  eigenvalues    EBANDS =    -16263.26561062
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55384040 eV

  energy without entropy =     -856.33646916  energy(sigma->0) =     -856.44515478


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.9066: real time      1.9142
    SETDIJ:  cpu time      4.2371: real time      4.2393
    EDDIAG:  cpu time    240.5072: real time    240.5757
  RMM-DIIS:  cpu time    394.3730: real time    394.4984
    ORTHCH:  cpu time     60.4468: real time     60.4597
       DOS:  cpu time      0.1779: real time      0.1779
    CHARGE:  cpu time     78.1701: real time     78.1934
    MIXING:  cpu time      0.2873: real time      0.2875
    --------------------------------------------
      LOOP:  cpu time    780.1061: real time    780.3461

 eigenvalue-minimisations  :  6943
 total energy-change (2. order) :-0.7630850E-05  (-0.2789012E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362618 magnetization 

 Broyden mixing:
  rms(total) = 0.41462E-04    rms(broyden)= 0.19116E-04
  rms(prec ) = 0.25635E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8634
 81.4953 26.1457 18.0559 12.0340  8.1197  6.0314  3.8160  2.9049  2.9049  2.4665
  2.4665  2.0276  2.0276  1.7229  1.7229  1.4005  1.4005  0.2593  1.2497  1.1192
  1.1192  0.9907  0.9907  0.8500  0.8500  0.8742  0.8742  0.7959  0.7959  0.7851
  0.7228  0.7035  0.6814  0.5476  0.6640  0.5689  0.6038  0.5769  0.5886  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.63244641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10209119
  PAW double counting   =    289162.28536914  -283223.57315100
  entropy T*S    EENTRO =        -0.21737184
  eigenvalues    EBANDS =    -16263.29784653
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55384803 eV

  energy without entropy =     -856.33647619  energy(sigma->0) =     -856.44516211


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.9078: real time      1.9135
    SETDIJ:  cpu time      4.3210: real time      4.3221
    EDDIAG:  cpu time    240.6938: real time    240.7673
  RMM-DIIS:  cpu time    369.4104: real time    369.5351
    ORTHCH:  cpu time     60.1984: real time     60.2304
       DOS:  cpu time      0.2426: real time      0.2428
    CHARGE:  cpu time     78.6790: real time     78.6974
    MIXING:  cpu time      0.2897: real time      0.2897
    --------------------------------------------
      LOOP:  cpu time    755.7427: real time    755.9983

 eigenvalue-minimisations  :  5918
 total energy-change (2. order) :-0.5040842E-05  (-0.1986548E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362641 magnetization 

 Broyden mixing:
  rms(total) = 0.39166E-04    rms(broyden)= 0.13429E-04
  rms(prec ) = 0.17825E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8901
 82.0778 26.3680 20.1357 12.1133  8.4008  6.3192  4.3287  3.3911  2.7871  2.5108
  2.5108  2.1500  2.1500  1.7870  1.7870  1.4399  1.4399  1.3169  0.2593  1.1284
  1.1284  1.0082  1.0082  0.8500  0.8500  0.9130  0.9130  0.8211  0.8211  0.7869
  0.7869  0.7164  0.7103  0.6793  0.5476  0.5689  0.5770  0.5887  0.5829  0.6036
  0.6308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.60968024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10204311
  PAW double counting   =    289162.26984199  -283223.55802953
  entropy T*S    EENTRO =        -0.21737181
  eigenvalues    EBANDS =    -16263.32016400
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55385307 eV

  energy without entropy =     -856.33648127  energy(sigma->0) =     -856.44516717


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.9070: real time      1.9248
    SETDIJ:  cpu time      4.3136: real time      4.3147
    EDDIAG:  cpu time    240.3977: real time    240.4620
  RMM-DIIS:  cpu time    367.4873: real time    367.6172
    ORTHCH:  cpu time     60.3414: real time     60.3560
       DOS:  cpu time      0.2008: real time      0.2010
    CHARGE:  cpu time     78.6910: real time     78.7150
    MIXING:  cpu time      0.3211: real time      0.3213
    --------------------------------------------
      LOOP:  cpu time    753.6599: real time    753.9120

 eigenvalue-minimisations  :  6071
 total energy-change (2. order) :-0.3268942E-05  (-0.1808430E-07)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362660 magnetization 

 Broyden mixing:
  rms(total) = 0.38298E-04    rms(broyden)= 0.10634E-04
  rms(prec ) = 0.12994E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8528
 82.1863 26.5516 20.9944 12.1498  8.5894  6.5303  4.6851  3.4745  2.7872  2.4498
  2.4498  2.3753  1.9036  1.9036  1.5455  1.5455  1.5028  1.5028  1.3329  0.2593
  1.0942  1.0942  1.0050  1.0050  0.8500  0.8500  0.9050  0.9050  0.8076  0.8076
  0.7860  0.7860  0.7125  0.7125  0.6795  0.5476  0.5689  0.5769  0.5887  0.5830
  0.6037  0.6284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.60342646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10199497
  PAW double counting   =    289162.30028895  -283223.58854907
  entropy T*S    EENTRO =        -0.21737207
  eigenvalues    EBANDS =    -16263.32630006
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55385634 eV

  energy without entropy =     -856.33648427  energy(sigma->0) =     -856.44517030


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.9374: real time      2.0317
    SETDIJ:  cpu time      4.3203: real time      4.3214
    EDDIAG:  cpu time    240.6398: real time    240.7034
  RMM-DIIS:  cpu time    329.1279: real time    329.2512
    ORTHCH:  cpu time     60.3273: real time     60.3416
       DOS:  cpu time      0.2243: real time      0.2244
    CHARGE:  cpu time     78.7087: real time     78.7328
    MIXING:  cpu time      0.3130: real time      0.3130
    --------------------------------------------
      LOOP:  cpu time    715.5986: real time    715.9195

 eigenvalue-minimisations  :  4657
 total energy-change (2. order) :-0.2009037E-05  (-0.6800311E-08)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362697 magnetization 

 Broyden mixing:
  rms(total) = 0.37544E-04    rms(broyden)= 0.74752E-05
  rms(prec ) = 0.87548E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9237
 82.3416 27.4569 23.1372 12.3444  9.2675  7.2443  5.3958  3.6348  2.9572  2.6921
  2.4971  2.4971  2.1000  2.1000  1.7731  1.7731  1.4655  1.4655  1.3304  0.2593
  1.1060  1.1060  1.0094  1.0094  0.8500  0.8500  0.9244  0.9244  0.8373  0.8373
  0.7973  0.7973  0.7358  0.7099  0.7099  0.6796  0.5476  0.5689  0.5770  0.5887
  0.5830  0.6037  0.6317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.59711701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10196815
  PAW double counting   =    289162.28314793  -283223.57125441
  entropy T*S    EENTRO =        -0.21737214
  eigenvalues    EBANDS =    -16263.33273827
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55385835 eV

  energy without entropy =     -856.33648621  energy(sigma->0) =     -856.44517228


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.9281: real time      2.0140
    SETDIJ:  cpu time      4.3188: real time      4.3200
    EDDIAG:  cpu time    240.6166: real time    240.6992
  RMM-DIIS:  cpu time    320.5437: real time    320.6694
    ORTHCH:  cpu time     60.3487: real time     60.3632
       DOS:  cpu time      0.1247: real time      0.1247
    CHARGE:  cpu time     78.7015: real time     78.7201
    MIXING:  cpu time      0.3200: real time      0.3200
    --------------------------------------------
      LOOP:  cpu time    706.9021: real time    707.2305

 eigenvalue-minimisations  :  4370
 total energy-change (2. order) :-0.1669046E-05  (-0.4890177E-08)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362723 magnetization 

 Broyden mixing:
  rms(total) = 0.37127E-04    rms(broyden)= 0.49779E-05
  rms(prec ) = 0.59694E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.9240
 82.5939 28.4604 24.0539 12.5168  9.8511  7.5907  5.6677  3.7414  3.0869  2.7550
  2.5537  2.3509  2.0865  2.0865  1.8040  1.8040  1.5062  1.5062  1.3476  0.2593
  1.1280  1.1280  1.0529  1.0529  0.9645  0.9645  0.8501  0.8501  0.8799  0.8799
  0.7984  0.7984  0.8033  0.5476  0.7228  0.7040  0.6860  0.6778  0.5689  0.5769
  0.5830  0.5887  0.6037  0.6240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.58398044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10193914
  PAW double counting   =    289162.30044352  -283223.58867804
  entropy T*S    EENTRO =        -0.21737205
  eigenvalues    EBANDS =    -16263.34571956
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55386002 eV

  energy without entropy =     -856.33648797  energy(sigma->0) =     -856.44517399


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.9221: real time      1.9284
    SETDIJ:  cpu time      4.3181: real time      4.3195
    EDDIAG:  cpu time    240.4726: real time    240.5568
  RMM-DIIS:  cpu time    287.4956: real time    287.6078
    ORTHCH:  cpu time     60.5296: real time     60.5427
       DOS:  cpu time      0.2038: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    594.9418: real time    595.1591

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.3786408E-06  (-0.1337187E-08)
 number of electron    3146.0000053 magnetization 
 augmentation part     1150.2362723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5040.59328921
  Ewald energy   TEWEN  =   3069085.02790983
  -Hartree energ DENC   =  -3333747.58538203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4231.10193307
  PAW double counting   =    289162.31662715  -283223.60493759
  entropy T*S    EENTRO =        -0.21737195
  eigenvalues    EBANDS =    -16263.34423647
  atomic energy  EATOM  =    264859.15830836
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.55386040 eV

  energy without entropy =     -856.33648845  energy(sigma->0) =     -856.44517442


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




 average (electrostatic) potential at core
  the test charge radii are     1.2098
  (the norm of the test charge is              1.0000)
       1 -74.5104       2 -74.5218       3 -74.4930       4 -74.5198       5 -74.5106
       6 -74.4900       7 -74.5191       8 -74.5530       9 -74.5537      10 -74.5194
      11 -74.5060      12 -74.5042      13 -74.4930      14 -74.5543      15 -74.4934
      16 -74.4687      17 -74.4562      18 -74.4667      19 -74.5193      20 -74.5212
      21 -74.4677      22 -74.4518      23 -74.4500      24 -74.4660      25 -74.5059
      26 -74.4558      27 -74.4516      28 -74.4552      29 -74.5050      30 -74.5124
      31 -74.4915      32 -74.5038      33 -74.4623      34 -74.4659      35 -74.5031
      36 -74.4900      37 -74.8375      38 -74.8628      39 -74.8581      40 -74.8365
      41 -74.8338      42 -74.8327      43 -74.8586      44 -74.8741      45 -74.8576
      46 -74.8868      47 -74.9024      48 -74.8850      49 -74.8586      50 -74.8571
      51 -74.8578      52 -74.8561      53 -74.8555      54 -74.8587      55 -74.8376
      56 -74.8875      57 -74.8551      58 -74.8568      59 -74.8561      60 -74.8871
      61 -74.8353      62 -74.9066      63 -74.8434      64 -74.8583      65 -74.9056
      66 -74.8357      67 -74.8348      68 -74.8876      69 -74.8596      70 -74.8852
      71 -74.8349      72 -74.8134      73 -74.9017      74 -74.9060      75 -74.9042
      76 -74.9070      77 -74.9049      78 -74.9013      79 -74.8166      80 -74.8173
      81 -74.8334      82 -74.8203      83 -74.8296      84 -74.8339      85 -74.8283
      86 -74.8263      87 -74.8468      88 -74.8310      89 -74.8192      90 -74.8475
      91 -74.5715      92 -74.5694      93 -74.5676      94 -74.5296      95 -74.5294
      96 -74.5295      97 -74.5430      98 -74.5474      99 -74.5505     100 -74.6137
     101 -74.6281     102 -74.5403     103 -74.5364     104 -74.5338     105 -74.5408
     106 -74.5326     107 -74.5390     108 -74.6232     109 -74.2875     110 -74.5730
     111 -74.5828     112 -74.5786     113 -74.5733     114 -74.2782     115 -74.5705
     116 -74.5755     117 -74.2890     118 -74.5932     119 -74.6133     120 -74.5932
     121 -74.7383     122 -74.6933     123 -74.7435     124 -74.3441     125 -74.3648
     126 -74.3583     127 -74.4375     128 -74.5489     129 -74.5613     130 -74.5687
     131 -74.5587     132 -74.5441     133 -74.5821     134 -74.3329     135 -74.3523
     136 -74.3611     137 -74.4340     138 -74.4773     139 -74.4186     140 -74.2887
     141 -74.2759     142 -74.2696     143 -74.2208     144 -74.2171     145 -74.2753
     146 -74.2809     147 -74.2787     148 -74.4308     149 -74.4501     150 -74.4767
     151 -74.3319     152 -74.3765     153 -74.3527     154 -74.5992     155 -74.5603
     156 -74.5807     157 -74.3866     158 -74.5557     159 -74.5513     160 -74.5730
     161 -74.3453     162 -74.3697     163 -74.3578     164 -74.7505     165 -74.7417
     166 -74.5843     167 -74.6797     168 -74.5899     169 -74.5950     170 -74.2758
     171 -74.5680     172 -74.2831     173 -74.5742     174 -74.2820     175 -74.5738
     176 -74.5856     177 -74.5749     178 -74.5670     179 -74.6366     180 -74.5409
     181 -74.5389     182 -74.5388     183 -74.5318     184 -74.6227     185 -74.5360
     186 -74.5327     187 -74.6162     188 -74.5458     189 -74.5486     190 -74.5464
     191 -74.5322     192 -74.5286     193 -74.5325     194 -74.5726     195 -74.5705
     196 -74.5687     197 -74.8481     198 -74.8435     199 -74.8305     200 -74.8179
     201 -74.8319     202 -74.8253     203 -74.8334     204 -74.8313     205 -74.8281
     206 -74.8181     207 -74.8162     208 -74.8254     209 -74.9094     210 -74.9110
     211 -74.8954     212 -74.8991     213 -74.9112     214 -74.9059     215 -74.8382
     216 -74.8350     217 -74.8328     218 -74.8362     219 -74.8576     220 -74.8582
     221 -74.8348     222 -74.8152     223 -74.8358     224 -74.8884     225 -74.8592
     226 -74.8845     227 -74.8337     228 -74.8362     229 -74.9064     230 -74.8548
     231 -74.8580     232 -74.9027     233 -74.8380     234 -74.8874     235 -74.8429
     236 -74.8541     237 -74.8568     238 -74.8839     239 -74.8623     240 -74.8613
     241 -74.8568     242 -74.8554     243 -74.8598     244 -74.8590     245 -74.8614
     246 -74.8857     247 -74.9069     248 -74.8841     249 -74.8571     250 -74.8760
     251 -74.5120     252 -74.4910     253 -74.5113     254 -74.5215     255 -74.4937
     256 -74.5208     257 -74.4900     258 -74.4913     259 -74.5063     260 -74.4674
     261 -74.4691     262 -74.5062     263 -74.5104     264 -74.5038     265 -74.4544
     266 -74.4513     267 -74.4582     268 -74.5057     269 -74.5210     270 -74.4596
     271 -74.4499     272 -74.4519     273 -74.4692     274 -74.5204     275 -74.4909
     276 -74.4626     277 -74.4526     278 -74.4664     279 -74.4944     280 -74.5533
     281 -74.5180     282 -74.5010     283 -74.5035     284 -74.5185     285 -74.5544
     286 -74.5521
 
 
 
 E-fermi :  -1.4656     XC(G=0):  -3.9440     alpha+bet : -3.5929

 Fermi energy:        -1.4656315160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2719      2.00000
      2     -10.2712      2.00000
      3      -9.6347      2.00000
      4      -9.6344      2.00000
      5      -9.5690      2.00000
      6      -9.5667      2.00000
      7      -9.5653      2.00000
      8      -9.5649      2.00000
      9      -9.4293      2.00000
     10      -9.4291      2.00000
     11      -9.4272      2.00000
     12      -9.4252      2.00000
     13      -9.3619      2.00000
     14      -9.3582      2.00000
     15      -9.1904      2.00000
     16      -9.1869      2.00000
     17      -8.7016      2.00000
     18      -8.6872      2.00000
     19      -8.6239      2.00000
     20      -8.6235      2.00000
     21      -8.6044      2.00000
     22      -8.5963      2.00000
     23      -8.4474      2.00000
     24      -8.4229      2.00000
     25      -8.3508      2.00000
     26      -8.3476      2.00000
     27      -8.3407      2.00000
     28      -8.3403      2.00000
     29      -8.3180      2.00000
     30      -8.3162      2.00000
     31      -8.2747      2.00000
     32      -8.2724      2.00000
     33      -8.2698      2.00000
     34      -8.2595      2.00000
     35      -8.2580      2.00000
     36      -8.2275      2.00000
     37      -8.1706      2.00000
     38      -8.1660      2.00000
     39      -8.1656      2.00000
     40      -8.1636      2.00000
     41      -8.1614      2.00000
     42      -8.1591      2.00000
     43      -8.1373      2.00000
     44      -8.1365      2.00000
     45      -8.1020      2.00000
     46      -8.0989      2.00000
     47      -8.0968      2.00000
     48      -8.0950      2.00000
     49      -8.0879      2.00000
     50      -8.0854      2.00000
     51      -8.0342      2.00000
     52      -8.0330      2.00000
     53      -8.0297      2.00000
     54      -8.0289      2.00000
     55      -8.0148      2.00000
     56      -8.0052      2.00000
     57      -7.9487      2.00000
     58      -7.9433      2.00000
     59      -7.9431      2.00000
     60      -7.9412      2.00000
     61      -7.9337      2.00000
     62      -7.9251      2.00000
     63      -7.9238      2.00000
     64      -7.9215      2.00000
     65      -7.9215      2.00000
     66      -7.9188      2.00000
     67      -7.9166      2.00000
     68      -7.8108      2.00000
     69      -7.8094      2.00000
     70      -7.8072      2.00000
     71      -7.8057      2.00000
     72      -7.7927      2.00000
     73      -7.7891      2.00000
     74      -7.7872      2.00000
     75      -7.7739      2.00000
     76      -7.7663      2.00000
     77      -7.7194      2.00000
     78      -7.7163      2.00000
     79      -7.7130      2.00000
     80      -7.7122      2.00000
     81      -7.7056      2.00000
     82      -7.6997      2.00000
     83      -7.6986      2.00000
     84      -7.6962      2.00000
     85      -7.6855      2.00000
     86      -7.6836      2.00000
     87      -7.6832      2.00000
     88      -7.6763      2.00000
     89      -7.6561      2.00000
     90      -7.6477      2.00000
     91      -7.6452      2.00000
     92      -7.6390      2.00000
     93      -7.6362      2.00000
     94      -7.5989      2.00000
     95      -7.5981      2.00000
     96      -7.5732      2.00000
     97      -7.5712      2.00000
     98      -7.5702      2.00000
     99      -7.5685      2.00000
    100      -7.5676      2.00000
    101      -7.5609      2.00000
    102      -7.5589      2.00000
    103      -7.5562      2.00000
    104      -7.5551      2.00000
    105      -7.5515      2.00000
    106      -7.5487      2.00000
    107      -7.5358      2.00000
    108      -7.5333      2.00000
    109      -7.5318      2.00000
    110      -7.5308      2.00000
    111      -7.5306      2.00000
    112      -7.5288      2.00000
    113      -7.5195      2.00000
    114      -7.5191      2.00000
    115      -7.5160      2.00000
    116      -7.5156      2.00000
    117      -7.5139      2.00000
    118      -7.5116      2.00000
    119      -7.5095      2.00000
    120      -7.5092      2.00000
    121      -7.5086      2.00000
    122      -7.5077      2.00000
    123      -7.5063      2.00000
    124      -7.5062      2.00000
    125      -7.5008      2.00000
    126      -7.5001      2.00000
    127      -7.4969      2.00000
    128      -7.4832      2.00000
    129      -7.4810      2.00000
    130      -7.4795      2.00000
    131      -7.4773      2.00000
    132      -7.4752      2.00000
    133      -7.4483      2.00000
    134      -7.4395      2.00000
    135      -7.4363      2.00000
    136      -7.4179      2.00000
    137      -7.4157      2.00000
    138      -7.4136      2.00000
    139      -7.4136      2.00000
    140      -7.4111      2.00000
    141      -7.4094      2.00000
    142      -7.4087      2.00000
    143      -7.3996      2.00000
    144      -7.3985      2.00000
    145      -7.3964      2.00000
    146      -7.3958      2.00000
    147      -7.3943      2.00000
    148      -7.3715      2.00000
    149      -7.3687      2.00000
    150      -7.3586      2.00000
    151      -7.3562      2.00000
    152      -7.3551      2.00000
    153      -7.3520      2.00000
    154      -7.3497      2.00000
    155      -7.3462      2.00000
    156      -7.3430      2.00000
    157      -7.3389      2.00000
    158      -7.3375      2.00000
    159      -7.3318      2.00000
    160      -7.3301      2.00000
    161      -7.3300      2.00000
    162      -7.3294      2.00000
    163      -7.3056      2.00000
    164      -7.3001      2.00000
    165      -7.2985      2.00000
    166      -7.2904      2.00000
    167      -7.2815      2.00000
    168      -7.2790      2.00000
    169      -7.2763      2.00000
    170      -7.2696      2.00000
    171      -7.2679      2.00000
    172      -7.2674      2.00000
    173      -7.2660      2.00000
    174      -7.2645      2.00000
    175      -7.2611      2.00000
    176      -7.2588      2.00000
    177      -7.2577      2.00000
    178      -7.2534      2.00000
    179      -7.2516      2.00000
    180      -7.2447      2.00000
    181      -7.2314      2.00000
    182      -7.2266      2.00000
    183      -7.2249      2.00000
    184      -7.2244      2.00000
    185      -7.2146      2.00000
    186      -7.2099      2.00000
    187      -7.2034      2.00000
    188      -7.2014      2.00000
    189      -7.1987      2.00000
    190      -7.1973      2.00000
    191      -7.1826      2.00000
    192      -7.1804      2.00000
    193      -7.1788      2.00000
    194      -7.1777      2.00000
    195      -7.1755      2.00000
    196      -7.1723      2.00000
    197      -7.1717      2.00000
    198      -7.1710      2.00000
    199      -7.1700      2.00000
    200      -7.1605      2.00000
    201      -7.1593      2.00000
    202      -7.1546      2.00000
    203      -7.1520      2.00000
    204      -7.1516      2.00000
    205      -7.1509      2.00000
    206      -7.1488      2.00000
    207      -7.1471      2.00000
    208      -7.1378      2.00000
    209      -7.1365      2.00000
    210      -7.1324      2.00000
    211      -7.1308      2.00000
    212      -7.1281      2.00000
    213      -7.1248      2.00000
    214      -7.1236      2.00000
    215      -7.1078      2.00000
    216      -7.1067      2.00000
    217      -7.0982      2.00000
    218      -7.0976      2.00000
    219      -7.0813      2.00000
    220      -7.0794      2.00000
    221      -7.0784      2.00000
    222      -7.0719      2.00000
    223      -7.0684      2.00000
    224      -7.0656      2.00000
    225      -7.0656      2.00000
    226      -7.0552      2.00000
    227      -7.0530      2.00000
    228      -7.0514      2.00000
    229      -7.0455      2.00000
    230      -7.0441      2.00000
    231      -7.0400      2.00000
    232      -7.0393      2.00000
    233      -7.0385      2.00000
    234      -7.0380      2.00000
    235      -7.0351      2.00000
    236      -7.0326      2.00000
    237      -7.0296      2.00000
    238      -7.0241      2.00000
    239      -7.0102      2.00000
    240      -7.0057      2.00000
    241      -7.0023      2.00000
    242      -6.9890      2.00000
    243      -6.9877      2.00000
    244      -6.9845      2.00000
    245      -6.9832      2.00000
    246      -6.9759      2.00000
    247      -6.9719      2.00000
    248      -6.9506      2.00000
    249      -6.9448      2.00000
    250      -6.9435      2.00000
    251      -6.9253      2.00000
    252      -6.9228      2.00000
    253      -6.9094      2.00000
    254      -6.9013      2.00000
    255      -6.8999      2.00000
    256      -6.8954      2.00000
    257      -6.8952      2.00000
    258      -6.8896      2.00000
    259      -6.8654      2.00000
    260      -6.8649      2.00000
    261      -6.8620      2.00000
    262      -6.8597      2.00000
    263      -6.8578      2.00000
    264      -6.8572      2.00000
    265      -6.8532      2.00000
    266      -6.8515      2.00000
    267      -6.8507      2.00000
    268      -6.8498      2.00000
    269      -6.8493      2.00000
    270      -6.8485      2.00000
    271      -6.8185      2.00000
    272      -6.8182      2.00000
    273      -6.8165      2.00000
    274      -6.8158      2.00000
    275      -6.8094      2.00000
    276      -6.8081      2.00000
    277      -6.7977      2.00000
    278      -6.7937      2.00000
    279      -6.7899      2.00000
    280      -6.7877      2.00000
    281      -6.7869      2.00000
    282      -6.7850      2.00000
    283      -6.7784      2.00000
    284      -6.7758      2.00000
    285      -6.7715      2.00000
    286      -6.7698      2.00000
    287      -6.7643      2.00000
    288      -6.7640      2.00000
    289      -6.7620      2.00000
    290      -6.7578      2.00000
    291      -6.7559      2.00000
    292      -6.7525      2.00000
    293      -6.7482      2.00000
    294      -6.7453      2.00000
    295      -6.7363      2.00000
    296      -6.7355      2.00000
    297      -6.7287      2.00000
    298      -6.7226      2.00000
    299      -6.7200      2.00000
    300      -6.7133      2.00000
    301      -6.7124      2.00000
    302      -6.7072      2.00000
    303      -6.7045      2.00000
    304      -6.6851      2.00000
    305      -6.6616      2.00000
    306      -6.6614      2.00000
    307      -6.6536      2.00000
    308      -6.6528      2.00000
    309      -6.6471      2.00000
    310      -6.6470      2.00000
    311      -6.6442      2.00000
    312      -6.6439      2.00000
    313      -6.6433      2.00000
    314      -6.6420      2.00000
    315      -6.6383      2.00000
    316      -6.6381      2.00000
    317      -6.6215      2.00000
    318      -6.6198      2.00000
    319      -6.6113      2.00000
    320      -6.6103      2.00000
    321      -6.6089      2.00000
    322      -6.6076      2.00000
    323      -6.6057      2.00000
    324      -6.6051      2.00000
    325      -6.5826      2.00000
    326      -6.5820      2.00000
    327      -6.5796      2.00000
    328      -6.5790      2.00000
    329      -6.5478      2.00000
    330      -6.5477      2.00000
    331      -6.5449      2.00000
    332      -6.5437      2.00000
    333      -6.5219      2.00000
    334      -6.5195      2.00000
    335      -6.5173      2.00000
    336      -6.5161      2.00000
    337      -6.5154      2.00000
    338      -6.5149      2.00000
    339      -6.4860      2.00000
    340      -6.4841      2.00000
    341      -6.4776      2.00000
    342      -6.4744      2.00000
    343      -6.4645      2.00000
    344      -6.4629      2.00000
    345      -6.4345      2.00000
    346      -6.4323      2.00000
    347      -6.4314      2.00000
    348      -6.4284      2.00000
    349      -6.4237      2.00000
    350      -6.4227      2.00000
    351      -6.4146      2.00000
    352      -6.4127      2.00000
    353      -6.4100      2.00000
    354      -6.4090      2.00000
    355      -6.3852      2.00000
    356      -6.3841      2.00000
    357      -6.3823      2.00000
    358      -6.3746      2.00000
    359      -6.3667      2.00000
    360      -6.3646      2.00000
    361      -6.3615      2.00000
    362      -6.3606      2.00000
    363      -6.3572      2.00000
    364      -6.3569      2.00000
    365      -6.3542      2.00000
    366      -6.3512      2.00000
    367      -6.3501      2.00000
    368      -6.3459      2.00000
    369      -6.3324      2.00000
    370      -6.3307      2.00000
    371      -6.3295      2.00000
    372      -6.3276      2.00000
    373      -6.3229      2.00000
    374      -6.3223      2.00000
    375      -6.3192      2.00000
    376      -6.3164      2.00000
    377      -6.3144      2.00000
    378      -6.3136      2.00000
    379      -6.3108      2.00000
    380      -6.3098      2.00000
    381      -6.3087      2.00000
    382      -6.3066      2.00000
    383      -6.3034      2.00000
    384      -6.2969      2.00000
    385      -6.2944      2.00000
    386      -6.2938      2.00000
    387      -6.2929      2.00000
    388      -6.2916      2.00000
    389      -6.2838      2.00000
    390      -6.2829      2.00000
    391      -6.2790      2.00000
    392      -6.2787      2.00000
    393      -6.2756      2.00000
    394      -6.2742      2.00000
    395      -6.2687      2.00000
    396      -6.2686      2.00000
    397      -6.2674      2.00000
    398      -6.2646      2.00000
    399      -6.2529      2.00000
    400      -6.2463      2.00000
    401      -6.2396      2.00000
    402      -6.2389      2.00000
    403      -6.2345      2.00000
    404      -6.2313      2.00000
    405      -6.2154      2.00000
    406      -6.2133      2.00000
    407      -6.2125      2.00000
    408      -6.2103      2.00000
    409      -6.2081      2.00000
    410      -6.2066      2.00000
    411      -6.2043      2.00000
    412      -6.2003      2.00000
    413      -6.1987      2.00000
    414      -6.1961      2.00000
    415      -6.1943      2.00000
    416      -6.1915      2.00000
    417      -6.1892      2.00000
    418      -6.1880      2.00000
    419      -6.1837      2.00000
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   1543      -1.9920      2.00000
   1544      -1.9460      2.00000
   1545      -1.9446      2.00000
   1546      -1.9317      2.00000
   1547      -1.9293      2.00000
   1548      -1.9260      2.00000
   1549      -1.7815      2.00000
   1550      -1.5735      1.99772
   1551      -1.5703      1.99693
   1552      -1.5689      1.99650
   1553      -1.5671      1.99588
   1554      -1.5493      1.98208
   1555      -1.5471      1.97886
   1556      -1.5463      1.97741
   1557      -1.5454      1.97602
   1558      -1.5400      1.96458
   1559      -1.5108      1.79884
   1560      -1.5086      1.77603
   1561      -1.5043      1.72537
   1562      -1.5031      1.71046
   1563      -1.5012      1.68620
   1564      -1.5008      1.68063
   1565      -1.4994      1.66034
   1566      -1.4986      1.64875
   1567      -1.4490      0.63716
   1568      -1.4467      0.59222
   1569      -1.4463      0.58424
   1570      -1.4454      0.56795
   1571      -1.4370      0.41751
   1572      -1.4313      0.33095
   1573      -1.4306      0.32140
   1574      -1.4072      0.09821
   1575      -1.4045      0.08374
   1576      -1.4026      0.07440
   1577      -1.4004      0.06501
   1578      -1.3871      0.02634
   1579      -1.2524      0.00000
   1580      -1.2488      0.00000
   1581      -1.2291      0.00000
   1582      -1.2244      0.00000
   1583      -1.2160      0.00000
   1584      -1.2134      0.00000
   1585      -1.1832      0.00000
   1586      -1.1796      0.00000
   1587      -1.1588      0.00000
   1588      -1.1523      0.00000
   1589      -1.1280      0.00000
   1590      -1.1148      0.00000
   1591      -1.1056      0.00000
   1592      -0.9880      0.00000
   1593      -0.9856      0.00000
   1594      -0.9821      0.00000
   1595      -0.9798      0.00000
   1596      -0.9137      0.00000
   1597      -0.9069      0.00000
   1598      -0.8678      0.00000
   1599      -0.8625      0.00000
   1600      -0.7846      0.00000
   1601      -0.7604      0.00000
   1602      -0.7542      0.00000
   1603      -0.7443      0.00000
   1604      -0.7393      0.00000
   1605      -0.7165      0.00000
   1606      -0.6260      0.00000
   1607      -0.6207      0.00000
   1608      -0.6007      0.00000
   1609      -0.5935      0.00000
   1610      -0.5684      0.00000
   1611      -0.5668      0.00000
   1612      -0.5644      0.00000
   1613      -0.5637      0.00000
   1614      -0.5461      0.00000
   1615      -0.5391      0.00000
   1616      -0.5290      0.00000
   1617      -0.5216      0.00000
   1618      -0.5183      0.00000
   1619      -0.5175      0.00000
   1620      -0.5058      0.00000
   1621      -0.4961      0.00000
   1622      -0.4596      0.00000
   1623      -0.4577      0.00000
   1624      -0.4549      0.00000
   1625      -0.4529      0.00000
   1626      -0.4326      0.00000
   1627      -0.4310      0.00000
   1628      -0.4271      0.00000
   1629      -0.4218      0.00000
   1630      -0.4185      0.00000
   1631      -0.4149      0.00000
   1632      -0.4056      0.00000
   1633      -0.4030      0.00000
   1634      -0.3969      0.00000
   1635      -0.3950      0.00000
   1636      -0.3705      0.00000
   1637      -0.3676      0.00000
   1638      -0.3594      0.00000
   1639      -0.3572      0.00000
   1640      -0.3557      0.00000
   1641      -0.3013      0.00000
   1642      -0.2954      0.00000
   1643      -0.2867      0.00000
   1644      -0.2863      0.00000
   1645      -0.2794      0.00000
   1646      -0.2777      0.00000
   1647      -0.0686      0.00000
   1648      -0.0680      0.00000
   1649      -0.0597      0.00000
   1650      -0.0567      0.00000
   1651      -0.0548      0.00000
   1652      -0.0519      0.00000
   1653       0.0707      0.00000
   1654       0.0827      0.00000
   1655       0.0896      0.00000
   1656       0.1037      0.00000
   1657       0.1060      0.00000
   1658       0.1482      0.00000
   1659       0.2731      0.00000
   1660       0.2826      0.00000
   1661       0.2961      0.00000
   1662       0.3031      0.00000
   1663       0.3576      0.00000
   1664       0.3637      0.00000
   1665       0.3733      0.00000
   1666       0.4958      0.00000
   1667       0.5280      0.00000
   1668       0.5335      0.00000
   1669       0.5508      0.00000
   1670       0.6320      0.00000
   1671       0.6357      0.00000
   1672       0.6451      0.00000
   1673       0.6500      0.00000
   1674       0.6779      0.00000
   1675       0.8321      0.00000
   1676       0.8386      0.00000
   1677       0.8814      0.00000
   1678       0.9283      0.00000
   1679       0.9366      0.00000
   1680       0.9674      0.00000
   1681       0.9682      0.00000
   1682       0.9738      0.00000
   1683       0.9811      0.00000
   1684       1.0662      0.00000
   1685       1.0758      0.00000
   1686       1.0776      0.00000
   1687       1.0860      0.00000
   1688       1.0918      0.00000
   1689       1.0935      0.00000
   1690       1.2627      0.00000
   1691       1.2662      0.00000
   1692       1.2727      0.00000
   1693       1.2746      0.00000
   1694       1.2925      0.00000
   1695       1.2934      0.00000
   1696       1.3057      0.00000
   1697       1.3062      0.00000
   1698       1.4156      0.00000
   1699       1.4217      0.00000
   1700       1.4241      0.00000
   1701       1.4261      0.00000
   1702       1.4475      0.00000
   1703       1.4530      0.00000
   1704       1.5320      0.00000
   1705       1.5370      0.00000
   1706       1.5422      0.00000
   1707       1.5444      0.00000
   1708       1.5450      0.00000
   1709       1.5649      0.00000
   1710       1.5770      0.00000
   1711       1.6188      0.00000
   1712       1.6199      0.00000
   1713       1.6267      0.00000
   1714       1.6327      0.00000
   1715       1.6588      0.00000
   1716       1.7073      0.00000
   1717       1.7132      0.00000
   1718       1.7245      0.00000
   1719       1.7328      0.00000
   1720       1.7508      0.00000
   1721       1.7592      0.00000
   1722       1.7657      0.00000
   1723       1.7707      0.00000
   1724       1.7769      0.00000
   1725       1.7825      0.00000
   1726       1.8352      0.00000
   1727       1.8363      0.00000
   1728       1.8430      0.00000
   1729       1.8458      0.00000
   1730       1.8561      0.00000
   1731       1.8610      0.00000
   1732       1.9507      0.00000
   1733       1.9552      0.00000
   1734       2.0229      0.00000
   1735       2.0374      0.00000
   1736       2.1020      0.00000
   1737       2.1091      0.00000
   1738       2.1540      0.00000
   1739       2.1580      0.00000
   1740       2.1684      0.00000
   1741       2.1727      0.00000
   1742       2.3403      0.00000
   1743       2.3417      0.00000
   1744       2.3426      0.00000
   1745       2.3460      0.00000
   1746       2.3570      0.00000
   1747       2.3584      0.00000
   1748       2.3628      0.00000
   1749       2.3658      0.00000
   1750       2.3701      0.00000
   1751       2.3730      0.00000
   1752       2.3859      0.00000
   1753       2.3875      0.00000
   1754       2.4604      0.00000
   1755       2.4629      0.00000
   1756       2.4758      0.00000
   1757       2.4762      0.00000
   1758       2.4804      0.00000
   1759       2.4815      0.00000
   1760       2.4839      0.00000
   1761       2.4848      0.00000
   1762       2.5177      0.00000
   1763       2.5178      0.00000
   1764       2.5203      0.00000
   1765       2.5221      0.00000
   1766       2.5989      0.00000
   1767       2.5999      0.00000
   1768       2.6072      0.00000
   1769       2.6141      0.00000
   1770       2.6277      0.00000
   1771       2.6346      0.00000
   1772       2.6378      0.00000
   1773       2.6412      0.00000
   1774       2.7064      0.00000
   1775       2.7110      0.00000
   1776       2.7260      0.00000
   1777       2.7371      0.00000
   1778       2.8657      0.00000
   1779       2.8698      0.00000
   1780       2.8834      0.00000
   1781       2.8859      0.00000
   1782       2.9132      0.00000
   1783       2.9168      0.00000
   1784       2.9724      0.00000
   1785       2.9759      0.00000
   1786       2.9884      0.00000
   1787       2.9920      0.00000
   1788       2.9958      0.00000
   1789       2.9972      0.00000
   1790       3.0458      0.00000
   1791       3.0465      0.00000
   1792       3.0640      0.00000
   1793       3.0664      0.00000
   1794       3.0779      0.00000
   1795       3.0791      0.00000
   1796       3.1298      0.00000
   1797       3.1331      0.00000
   1798       3.1385      0.00000
   1799       3.1854      0.00000
   1800       3.2037      0.00000
   1801       3.2112      0.00000
   1802       3.2152      0.00000
   1803       3.2200      0.00000
   1804       3.2607      0.00000
   1805       3.2659      0.00000
   1806       3.2825      0.00000
   1807       3.2862      0.00000
   1808       3.3215      0.00000
   1809       3.3252      0.00000
   1810       3.3880      0.00000
   1811       3.4147      0.00000
   1812       3.4213      0.00000
   1813       3.4282      0.00000
   1814       3.4358      0.00000
   1815       3.4396      0.00000
   1816       3.4857      0.00000
   1817       3.4939      0.00000
   1818       3.5087      0.00000
   1819       3.5143      0.00000
   1820       3.5180      0.00000
   1821       3.5219      0.00000
   1822       3.5242      0.00000
   1823       3.5357      0.00000
   1824       3.5775      0.00000
   1825       3.5801      0.00000
   1826       3.6383      0.00000
   1827       3.6434      0.00000
   1828       3.6595      0.00000
   1829       3.6920      0.00000
   1830       3.6982      0.00000
   1831       3.7068      0.00000
   1832       3.7256      0.00000
   1833       3.7310      0.00000
   1834       3.7363      0.00000
   1835       3.7390      0.00000
   1836       3.7415      0.00000
   1837       3.7470      0.00000
   1838       3.7500      0.00000
   1839       3.7892      0.00000
   1840       3.7927      0.00000
   1841       3.8007      0.00000
   1842       3.8030      0.00000
   1843       3.8065      0.00000
   1844       3.8102      0.00000
   1845       3.8227      0.00000
   1846       3.8291      0.00000
   1847       3.8330      0.00000
   1848       3.8403      0.00000
   1849       3.8601      0.00000
   1850       3.8636      0.00000
   1851       3.8804      0.00000
   1852       3.8890      0.00000
   1853       3.9076      0.00000
   1854       3.9154      0.00000
   1855       3.9235      0.00000
   1856       3.9305      0.00000
   1857       3.9384      0.00000
   1858       3.9483      0.00000
   1859       3.9673      0.00000
   1860       3.9716      0.00000
   1861       3.9744      0.00000
   1862       4.0028      0.00000
   1863       4.0883      0.00000
   1864       4.1056      0.00000
   1865       4.1256      0.00000
   1866       4.1540      0.00000
   1867       4.1639      0.00000
   1868       4.1705      0.00000
   1869       4.1930      0.00000
   1870       4.2190      0.00000
   1871       4.2275      0.00000
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   1873       4.3658      0.00000
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   1879       4.4266      0.00000
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   1884       4.5290      0.00000
   1885       4.5399      0.00000
   1886       4.7394      0.00000
   1887       4.7567      0.00000
   1888       4.7678      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1470      2.00000
      2     -10.1469      2.00000
      3      -9.9935      2.00000
      4      -9.9921      2.00000
      5      -9.6844      2.00000
      6      -9.6828      2.00000
      7      -9.6507      2.00000
      8      -9.6492      2.00000
      9      -9.2715      2.00000
     10      -9.2684      2.00000
     11      -9.0477      2.00000
     12      -9.0460      2.00000
     13      -9.0006      2.00000
     14      -8.9992      2.00000
     15      -8.9988      2.00000
     16      -8.9982      2.00000
     17      -8.9539      2.00000
     18      -8.9497      2.00000
     19      -8.7331      2.00000
     20      -8.7318      2.00000
     21      -8.7195      2.00000
     22      -8.7185      2.00000
     23      -8.6066      2.00000
     24      -8.6041      2.00000
     25      -8.5978      2.00000
     26      -8.5938      2.00000
     27      -8.5850      2.00000
     28      -8.5640      2.00000
     29      -8.4030      2.00000
     30      -8.3876      2.00000
     31      -8.2930      2.00000
     32      -8.2885      2.00000
     33      -8.2637      2.00000
     34      -8.2465      2.00000
     35      -8.2206      2.00000
     36      -8.2176      2.00000
     37      -8.2174      2.00000
     38      -8.2027      2.00000
     39      -8.1907      2.00000
     40      -8.1880      2.00000
     41      -8.1380      2.00000
     42      -8.1169      2.00000
     43      -8.0543      2.00000
     44      -8.0505      2.00000
     45      -8.0486      2.00000
     46      -8.0329      2.00000
     47      -8.0279      2.00000
     48      -8.0191      2.00000
     49      -8.0028      2.00000
     50      -7.9924      2.00000
     51      -7.9783      2.00000
     52      -7.9744      2.00000
     53      -7.9631      2.00000
     54      -7.9609      2.00000
     55      -7.9604      2.00000
     56      -7.9325      2.00000
     57      -7.9284      2.00000
     58      -7.9194      2.00000
     59      -7.8801      2.00000
     60      -7.8772      2.00000
     61      -7.8652      2.00000
     62      -7.8639      2.00000
     63      -7.8585      2.00000
     64      -7.8380      2.00000
     65      -7.8251      2.00000
     66      -7.8181      2.00000
     67      -7.8146      2.00000
     68      -7.8111      2.00000
     69      -7.8015      2.00000
     70      -7.7993      2.00000
     71      -7.7867      2.00000
     72      -7.7862      2.00000
     73      -7.7774      2.00000
     74      -7.7738      2.00000
     75      -7.7678      2.00000
     76      -7.7573      2.00000
     77      -7.7530      2.00000
     78      -7.7520      2.00000
     79      -7.7473      2.00000
     80      -7.7411      2.00000
     81      -7.7344      2.00000
     82      -7.7309      2.00000
     83      -7.7214      2.00000
     84      -7.7137      2.00000
     85      -7.7117      2.00000
     86      -7.7095      2.00000
     87      -7.7090      2.00000
     88      -7.7029      2.00000
     89      -7.6911      2.00000
     90      -7.6893      2.00000
     91      -7.6834      2.00000
     92      -7.6724      2.00000
     93      -7.6680      2.00000
     94      -7.6655      2.00000
     95      -7.6629      2.00000
     96      -7.6363      2.00000
     97      -7.6357      2.00000
     98      -7.6322      2.00000
     99      -7.6320      2.00000
    100      -7.6191      2.00000
    101      -7.6159      2.00000
    102      -7.6131      2.00000
    103      -7.6099      2.00000
    104      -7.6012      2.00000
    105      -7.5987      2.00000
    106      -7.5941      2.00000
    107      -7.5924      2.00000
    108      -7.5883      2.00000
    109      -7.5760      2.00000
    110      -7.5723      2.00000
    111      -7.5663      2.00000
    112      -7.5635      2.00000
    113      -7.5398      2.00000
    114      -7.5375      2.00000
    115      -7.5294      2.00000
    116      -7.5231      2.00000
    117      -7.5133      2.00000
    118      -7.5039      2.00000
    119      -7.4979      2.00000
    120      -7.4914      2.00000
    121      -7.4814      2.00000
    122      -7.4773      2.00000
    123      -7.4736      2.00000
    124      -7.4721      2.00000
    125      -7.4688      2.00000
    126      -7.4652      2.00000
    127      -7.4647      2.00000
    128      -7.4526      2.00000
    129      -7.4512      2.00000
    130      -7.4485      2.00000
    131      -7.4440      2.00000
    132      -7.4420      2.00000
    133      -7.4320      2.00000
    134      -7.4310      2.00000
    135      -7.4272      2.00000
    136      -7.4149      2.00000
    137      -7.4121      2.00000
    138      -7.4105      2.00000
    139      -7.4085      2.00000
    140      -7.4067      2.00000
    141      -7.4019      2.00000
    142      -7.3955      2.00000
    143      -7.3828      2.00000
    144      -7.3814      2.00000
    145      -7.3711      2.00000
    146      -7.3637      2.00000
    147      -7.3591      2.00000
    148      -7.3552      2.00000
    149      -7.3494      2.00000
    150      -7.3478      2.00000
    151      -7.3436      2.00000
    152      -7.3395      2.00000
    153      -7.3276      2.00000
    154      -7.3265      2.00000
    155      -7.3225      2.00000
    156      -7.3208      2.00000
    157      -7.3167      2.00000
    158      -7.3155      2.00000
    159      -7.3144      2.00000
    160      -7.3085      2.00000
    161      -7.3023      2.00000
    162      -7.3014      2.00000
    163      -7.2945      2.00000
    164      -7.2931      2.00000
    165      -7.2818      2.00000
    166      -7.2802      2.00000
    167      -7.2791      2.00000
    168      -7.2776      2.00000
    169      -7.2614      2.00000
    170      -7.2592      2.00000
    171      -7.2568      2.00000
    172      -7.2502      2.00000
    173      -7.2495      2.00000
    174      -7.2431      2.00000
    175      -7.2375      2.00000
    176      -7.2331      2.00000
    177      -7.2311      2.00000
    178      -7.2289      2.00000
    179      -7.2267      2.00000
    180      -7.2232      2.00000
    181      -7.2215      2.00000
    182      -7.2145      2.00000
    183      -7.2118      2.00000
    184      -7.2088      2.00000
    185      -7.2073      2.00000
    186      -7.2021      2.00000
    187      -7.1997      2.00000
    188      -7.1988      2.00000
    189      -7.1907      2.00000
    190      -7.1807      2.00000
    191      -7.1785      2.00000
    192      -7.1779      2.00000
    193      -7.1762      2.00000
    194      -7.1697      2.00000
    195      -7.1653      2.00000
    196      -7.1632      2.00000
    197      -7.1626      2.00000
    198      -7.1604      2.00000
    199      -7.1596      2.00000
    200      -7.1584      2.00000
    201      -7.1560      2.00000
    202      -7.1449      2.00000
    203      -7.1392      2.00000
    204      -7.1385      2.00000
    205      -7.1312      2.00000
    206      -7.1308      2.00000
    207      -7.1302      2.00000
    208      -7.1294      2.00000
    209      -7.1156      2.00000
    210      -7.1149      2.00000
    211      -7.1115      2.00000
    212      -7.1063      2.00000
    213      -7.1045      2.00000
    214      -7.1010      2.00000
    215      -7.0997      2.00000
    216      -7.0952      2.00000
    217      -7.0938      2.00000
    218      -7.0893      2.00000
    219      -7.0880      2.00000
    220      -7.0842      2.00000
    221      -7.0830      2.00000
    222      -7.0812      2.00000
    223      -7.0800      2.00000
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   1512      -2.7717      2.00000
   1513      -2.7659      2.00000
   1514      -2.7635      2.00000
   1515      -2.7400      2.00000
   1516      -2.7392      2.00000
   1517      -2.7235      2.00000
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   1521      -2.6877      2.00000
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   1528      -2.5728      2.00000
   1529      -2.5534      2.00000
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   1532      -2.4529      2.00000
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   1549      -2.0493      2.00000
   1550      -2.0307      2.00000
   1551      -1.9378      2.00000
   1552      -1.9367      2.00000
   1553      -1.9257      2.00000
   1554      -1.9111      2.00000
   1555      -1.8903      2.00000
   1556      -1.8556      2.00000
   1557      -1.8439      2.00000
   1558      -1.8434      2.00000
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   1561      -1.8277      2.00000
   1562      -1.8183      2.00000
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   1564      -1.7524      2.00000
   1565      -1.7468      2.00000
   1566      -1.7430      2.00000
   1567      -1.7212      2.00000
   1568      -1.6069      1.99994
   1569      -1.6010      1.99987
   1570      -1.5390      1.96211
   1571      -1.5379      1.95908
   1572      -1.5298      1.93034
   1573      -1.4860      1.43522
   1574      -1.4828      1.37306
   1575      -1.4690      1.07610
   1576      -1.4664      1.01816
   1577      -1.4421      0.50651
   1578      -1.4350      0.38690
   1579      -1.4185      0.18214
   1580      -1.3987      0.05820
   1581      -1.3876      0.02734
   1582      -1.3869      0.02602
   1583      -1.3744      0.00984
   1584      -1.3658      0.00474
   1585      -1.3614      0.00320
   1586      -1.3589      0.00254
   1587      -1.3320      0.00016
   1588      -1.2358      0.00000
   1589      -1.2118      0.00000
   1590      -1.0780      0.00000
   1591      -1.0672      0.00000
   1592      -1.0568      0.00000
   1593      -0.9874      0.00000
   1594      -0.9692      0.00000
   1595      -0.9680      0.00000
   1596      -0.9110      0.00000
   1597      -0.8030      0.00000
   1598      -0.8012      0.00000
   1599      -0.7830      0.00000
   1600      -0.7302      0.00000
   1601      -0.7168      0.00000
   1602      -0.7070      0.00000
   1603      -0.6892      0.00000
   1604      -0.6821      0.00000
   1605      -0.6768      0.00000
   1606      -0.6539      0.00000
   1607      -0.6256      0.00000
   1608      -0.6078      0.00000
   1609      -0.5931      0.00000
   1610      -0.5811      0.00000
   1611      -0.5760      0.00000
   1612      -0.5622      0.00000
   1613      -0.5445      0.00000
   1614      -0.5417      0.00000
   1615      -0.5355      0.00000
   1616      -0.5023      0.00000
   1617      -0.4985      0.00000
   1618      -0.4824      0.00000
   1619      -0.4757      0.00000
   1620      -0.4402      0.00000
   1621      -0.4224      0.00000
   1622      -0.4067      0.00000
   1623      -0.3638      0.00000
   1624      -0.3605      0.00000
   1625      -0.3077      0.00000
   1626      -0.2965      0.00000
   1627      -0.2537      0.00000
   1628      -0.2492      0.00000
   1629      -0.2438      0.00000
   1630      -0.1732      0.00000
   1631      -0.0932      0.00000
   1632      -0.0764      0.00000
   1633      -0.0697      0.00000
   1634      -0.0495      0.00000
   1635      -0.0271      0.00000
   1636      -0.0261      0.00000
   1637       0.0035      0.00000
   1638       0.0129      0.00000
   1639       0.0192      0.00000
   1640       0.0227      0.00000
   1641       0.0275      0.00000
   1642       0.0318      0.00000
   1643       0.0715      0.00000
   1644       0.0778      0.00000
   1645       0.0850      0.00000
   1646       0.0960      0.00000
   1647       0.1071      0.00000
   1648       0.1149      0.00000
   1649       0.1352      0.00000
   1650       0.1475      0.00000
   1651       0.1515      0.00000
   1652       0.1558      0.00000
   1653       0.2257      0.00000
   1654       0.2426      0.00000
   1655       0.2523      0.00000
   1656       0.2647      0.00000
   1657       0.3042      0.00000
   1658       0.3319      0.00000
   1659       0.3361      0.00000
   1660       0.3473      0.00000
   1661       0.3674      0.00000
   1662       0.4413      0.00000
   1663       0.4959      0.00000
   1664       0.5189      0.00000
   1665       0.5207      0.00000
   1666       0.5433      0.00000
   1667       0.6128      0.00000
   1668       0.6317      0.00000
   1669       0.6387      0.00000
   1670       0.7173      0.00000
   1671       0.7522      0.00000
   1672       0.7613      0.00000
   1673       0.7631      0.00000
   1674       0.7752      0.00000
   1675       0.7948      0.00000
   1676       0.8063      0.00000
   1677       0.8270      0.00000
   1678       0.8315      0.00000
   1679       0.8368      0.00000
   1680       0.8720      0.00000
   1681       0.8946      0.00000
   1682       0.9551      0.00000
   1683       0.9620      0.00000
   1684       0.9723      0.00000
   1685       0.9788      0.00000
   1686       0.9942      0.00000
   1687       1.0101      0.00000
   1688       1.0309      0.00000
   1689       1.0501      0.00000
   1690       1.0599      0.00000
   1691       1.0663      0.00000
   1692       1.0897      0.00000
   1693       1.0953      0.00000
   1694       1.1034      0.00000
   1695       1.1240      0.00000
   1696       1.1262      0.00000
   1697       1.1740      0.00000
   1698       1.1823      0.00000
   1699       1.1913      0.00000
   1700       1.2127      0.00000
   1701       1.2222      0.00000
   1702       1.2233      0.00000
   1703       1.2244      0.00000
   1704       1.2546      0.00000
   1705       1.2668      0.00000
   1706       1.2730      0.00000
   1707       1.2787      0.00000
   1708       1.2923      0.00000
   1709       1.2973      0.00000
   1710       1.3391      0.00000
   1711       1.4246      0.00000
   1712       1.4935      0.00000
   1713       1.5608      0.00000
   1714       1.5684      0.00000
   1715       1.5879      0.00000
   1716       1.6396      0.00000
   1717       1.6527      0.00000
   1718       1.7177      0.00000
   1719       1.7274      0.00000
   1720       1.7308      0.00000
   1721       1.7455      0.00000
   1722       1.7820      0.00000
   1723       1.7837      0.00000
   1724       1.7886      0.00000
   1725       1.7924      0.00000
   1726       1.7970      0.00000
   1727       1.8023      0.00000
   1728       1.8253      0.00000
   1729       1.8261      0.00000
   1730       1.8324      0.00000
   1731       1.8385      0.00000
   1732       1.8477      0.00000
   1733       1.8514      0.00000
   1734       1.9158      0.00000
   1735       1.9303      0.00000
   1736       1.9509      0.00000
   1737       1.9667      0.00000
   1738       1.9763      0.00000
   1739       1.9787      0.00000
   1740       2.0119      0.00000
   1741       2.0775      0.00000
   1742       2.0818      0.00000
   1743       2.1006      0.00000
   1744       2.1044      0.00000
   1745       2.2045      0.00000
   1746       2.2082      0.00000
   1747       2.2142      0.00000
   1748       2.2377      0.00000
   1749       2.2459      0.00000
   1750       2.2488      0.00000
   1751       2.2513      0.00000
   1752       2.2678      0.00000
   1753       2.3013      0.00000
   1754       2.3061      0.00000
   1755       2.3180      0.00000
   1756       2.3288      0.00000
   1757       2.3347      0.00000
   1758       2.4233      0.00000
   1759       2.4286      0.00000
   1760       2.4587      0.00000
   1761       2.4630      0.00000
   1762       2.4708      0.00000
   1763       2.5177      0.00000
   1764       2.5620      0.00000
   1765       2.6040      0.00000
   1766       2.6161      0.00000
   1767       2.6216      0.00000
   1768       2.6756      0.00000
   1769       2.6898      0.00000
   1770       2.7094      0.00000
   1771       2.7253      0.00000
   1772       2.7700      0.00000
   1773       2.7813      0.00000
   1774       2.7873      0.00000
   1775       2.7905      0.00000
   1776       2.9003      0.00000
   1777       2.9139      0.00000
   1778       2.9213      0.00000
   1779       2.9269      0.00000
   1780       2.9662      0.00000
   1781       2.9775      0.00000
   1782       3.0211      0.00000
   1783       3.0339      0.00000
   1784       3.0609      0.00000
   1785       3.0625      0.00000
   1786       3.0751      0.00000
   1787       3.0828      0.00000
   1788       3.0950      0.00000
   1789       3.1037      0.00000
   1790       3.1191      0.00000
   1791       3.1291      0.00000
   1792       3.1337      0.00000
   1793       3.1402      0.00000
   1794       3.1912      0.00000
   1795       3.2092      0.00000
   1796       3.2134      0.00000
   1797       3.2280      0.00000
   1798       3.2339      0.00000
   1799       3.2386      0.00000
   1800       3.2529      0.00000
   1801       3.2563      0.00000
   1802       3.3310      0.00000
   1803       3.3401      0.00000
   1804       3.3505      0.00000
   1805       3.4048      0.00000
   1806       3.4111      0.00000
   1807       3.4167      0.00000
   1808       3.4281      0.00000
   1809       3.4414      0.00000
   1810       3.4519      0.00000
   1811       3.4748      0.00000
   1812       3.4777      0.00000
   1813       3.4854      0.00000
   1814       3.4925      0.00000
   1815       3.4942      0.00000
   1816       3.4978      0.00000
   1817       3.5090      0.00000
   1818       3.5157      0.00000
   1819       3.5185      0.00000
   1820       3.5552      0.00000
   1821       3.5651      0.00000
   1822       3.5665      0.00000
   1823       3.5734      0.00000
   1824       3.6170      0.00000
   1825       3.6261      0.00000
   1826       3.6520      0.00000
   1827       3.6726      0.00000
   1828       3.6730      0.00000
   1829       3.6863      0.00000
   1830       3.6897      0.00000
   1831       3.7026      0.00000
   1832       3.7101      0.00000
   1833       3.7165      0.00000
   1834       3.7516      0.00000
   1835       3.7577      0.00000
   1836       3.7842      0.00000
   1837       3.8035      0.00000
   1838       3.8150      0.00000
   1839       3.8258      0.00000
   1840       3.8310      0.00000
   1841       3.8358      0.00000
   1842       3.8456      0.00000
   1843       3.8497      0.00000
   1844       3.8826      0.00000
   1845       3.8953      0.00000
   1846       3.9041      0.00000
   1847       3.9097      0.00000
   1848       3.9128      0.00000
   1849       3.9262      0.00000
   1850       3.9406      0.00000
   1851       3.9611      0.00000
   1852       3.9647      0.00000
   1853       3.9748      0.00000
   1854       3.9933      0.00000
   1855       4.0089      0.00000
   1856       4.0185      0.00000
   1857       4.0242      0.00000
   1858       4.0410      0.00000
   1859       4.0593      0.00000
   1860       4.0729      0.00000
   1861       4.0906      0.00000
   1862       4.1078      0.00000
   1863       4.1185      0.00000
   1864       4.1307      0.00000
   1865       4.1966      0.00000
   1866       4.2102      0.00000
   1867       4.2231      0.00000
   1868       4.2272      0.00000
   1869       4.2387      0.00000
   1870       4.2731      0.00000
   1871       4.2930      0.00000
   1872       4.2981      0.00000
   1873       4.3149      0.00000
   1874       4.3398      0.00000
   1875       4.3515      0.00000
   1876       4.3581      0.00000
   1877       4.3941      0.00000
   1878       4.4185      0.00000
   1879       4.4657      0.00000
   1880       4.5538      0.00000
   1881       4.5734      0.00000
   1882       4.6276      0.00000
   1883       4.6413      0.00000
   1884       4.6830      0.00000
   1885       4.7438      0.00000
   1886       4.7728      0.00000
   1887       4.8255      0.00000
   1888       4.8284      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.1467      2.00000
      2     -10.1466      2.00000
      3      -9.9939      2.00000
      4      -9.9919      2.00000
      5      -9.6824      2.00000
      6      -9.6821      2.00000
      7      -9.6529      2.00000
      8      -9.6507      2.00000
      9      -9.2728      2.00000
     10      -9.2688      2.00000
     11      -9.0504      2.00000
     12      -9.0501      2.00000
     13      -8.9999      2.00000
     14      -8.9986      2.00000
     15      -8.9970      2.00000
     16      -8.9959      2.00000
     17      -8.9514      2.00000
     18      -8.9491      2.00000
     19      -8.7290      2.00000
     20      -8.7278      2.00000
     21      -8.7211      2.00000
     22      -8.7169      2.00000
     23      -8.6067      2.00000
     24      -8.6030      2.00000
     25      -8.5986      2.00000
     26      -8.5943      2.00000
     27      -8.5885      2.00000
     28      -8.5654      2.00000
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   1727       1.7944      0.00000
   1728       1.8190      0.00000
   1729       1.8206      0.00000
   1730       1.8327      0.00000
   1731       1.8375      0.00000
   1732       1.8418      0.00000
   1733       1.8583      0.00000
   1734       1.9132      0.00000
   1735       1.9257      0.00000
   1736       1.9506      0.00000
   1737       1.9674      0.00000
   1738       1.9707      0.00000
   1739       1.9758      0.00000
   1740       2.0061      0.00000
   1741       2.0807      0.00000
   1742       2.0860      0.00000
   1743       2.1046      0.00000
   1744       2.1102      0.00000
   1745       2.2127      0.00000
   1746       2.2143      0.00000
   1747       2.2194      0.00000
   1748       2.2421      0.00000
   1749       2.2492      0.00000
   1750       2.2513      0.00000
   1751       2.2545      0.00000
   1752       2.2665      0.00000
   1753       2.2988      0.00000
   1754       2.3086      0.00000
   1755       2.3134      0.00000
   1756       2.3245      0.00000
   1757       2.3309      0.00000
   1758       2.4190      0.00000
   1759       2.4279      0.00000
   1760       2.4589      0.00000
   1761       2.4661      0.00000
   1762       2.4687      0.00000
   1763       2.5214      0.00000
   1764       2.5658      0.00000
   1765       2.6088      0.00000
   1766       2.6185      0.00000
   1767       2.6214      0.00000
   1768       2.6720      0.00000
   1769       2.6887      0.00000
   1770       2.7141      0.00000
   1771       2.7334      0.00000
   1772       2.7571      0.00000
   1773       2.7728      0.00000
   1774       2.7794      0.00000
   1775       2.7828      0.00000
   1776       2.9050      0.00000
   1777       2.9155      0.00000
   1778       2.9163      0.00000
   1779       2.9266      0.00000
   1780       2.9694      0.00000
   1781       2.9811      0.00000
   1782       3.0173      0.00000
   1783       3.0359      0.00000
   1784       3.0557      0.00000
   1785       3.0592      0.00000
   1786       3.0767      0.00000
   1787       3.0810      0.00000
   1788       3.0982      0.00000
   1789       3.1011      0.00000
   1790       3.1194      0.00000
   1791       3.1218      0.00000
   1792       3.1333      0.00000
   1793       3.1468      0.00000
   1794       3.1935      0.00000
   1795       3.2061      0.00000
   1796       3.2207      0.00000
   1797       3.2278      0.00000
   1798       3.2351      0.00000
   1799       3.2405      0.00000
   1800       3.2453      0.00000
   1801       3.2562      0.00000
   1802       3.3308      0.00000
   1803       3.3368      0.00000
   1804       3.3499      0.00000
   1805       3.4039      0.00000
   1806       3.4052      0.00000
   1807       3.4177      0.00000
   1808       3.4291      0.00000
   1809       3.4435      0.00000
   1810       3.4529      0.00000
   1811       3.4734      0.00000
   1812       3.4787      0.00000
   1813       3.4910      0.00000
   1814       3.4949      0.00000
   1815       3.4967      0.00000
   1816       3.5015      0.00000
   1817       3.5065      0.00000
   1818       3.5112      0.00000
   1819       3.5149      0.00000
   1820       3.5532      0.00000
   1821       3.5646      0.00000
   1822       3.5706      0.00000
   1823       3.5732      0.00000
   1824       3.6163      0.00000
   1825       3.6287      0.00000
   1826       3.6491      0.00000
   1827       3.6680      0.00000
   1828       3.6732      0.00000
   1829       3.6876      0.00000
   1830       3.6935      0.00000
   1831       3.7046      0.00000
   1832       3.7076      0.00000
   1833       3.7127      0.00000
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   1847       3.9045      0.00000
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   1888       4.8348      0.00000

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   1542      -2.1500      2.00000
   1543      -2.1215      2.00000
   1544      -2.1075      2.00000
   1545      -2.1057      2.00000
   1546      -2.0803      2.00000
   1547      -2.0526      2.00000
   1548      -2.0516      2.00000
   1549      -2.0406      2.00000
   1550      -2.0266      2.00000
   1551      -1.9364      2.00000
   1552      -1.9341      2.00000
   1553      -1.9234      2.00000
   1554      -1.9071      2.00000
   1555      -1.8880      2.00000
   1556      -1.8583      2.00000
   1557      -1.8456      2.00000
   1558      -1.8423      2.00000
   1559      -1.8403      2.00000
   1560      -1.8375      2.00000
   1561      -1.8242      2.00000
   1562      -1.8197      2.00000
   1563      -1.7600      2.00000
   1564      -1.7561      2.00000
   1565      -1.7548      2.00000
   1566      -1.7471      2.00000
   1567      -1.7451      2.00000
   1568      -1.6027      1.99989
   1569      -1.5970      1.99980
   1570      -1.5418      1.96877
   1571      -1.5363      1.95434
   1572      -1.5303      1.93274
   1573      -1.4895      1.50057
   1574      -1.4857      1.43043
   1575      -1.4709      1.11763
   1576      -1.4651      0.98845
   1577      -1.4393      0.45565
   1578      -1.4381      0.43591
   1579      -1.4221      0.21785
   1580      -1.4015      0.06958
   1581      -1.3875      0.02712
   1582      -1.3862      0.02467
   1583      -1.3774      0.01257
   1584      -1.3676      0.00556
   1585      -1.3625      0.00354
   1586      -1.3582      0.00237
   1587      -1.3317      0.00015
   1588      -1.2260      0.00000
   1589      -1.2044      0.00000
   1590      -1.0745      0.00000
   1591      -1.0634      0.00000
   1592      -1.0496      0.00000
   1593      -0.9779      0.00000
   1594      -0.9655      0.00000
   1595      -0.9561      0.00000
   1596      -0.9052      0.00000
   1597      -0.8027      0.00000
   1598      -0.7956      0.00000
   1599      -0.7906      0.00000
   1600      -0.7338      0.00000
   1601      -0.7213      0.00000
   1602      -0.7075      0.00000
   1603      -0.6935      0.00000
   1604      -0.6898      0.00000
   1605      -0.6785      0.00000
   1606      -0.6681      0.00000
   1607      -0.6270      0.00000
   1608      -0.6084      0.00000
   1609      -0.5930      0.00000
   1610      -0.5877      0.00000
   1611      -0.5760      0.00000
   1612      -0.5522      0.00000
   1613      -0.5440      0.00000
   1614      -0.5404      0.00000
   1615      -0.5368      0.00000
   1616      -0.5011      0.00000
   1617      -0.4940      0.00000
   1618      -0.4855      0.00000
   1619      -0.4774      0.00000
   1620      -0.4453      0.00000
   1621      -0.4251      0.00000
   1622      -0.4133      0.00000
   1623      -0.3661      0.00000
   1624      -0.3606      0.00000
   1625      -0.3271      0.00000
   1626      -0.2939      0.00000
   1627      -0.2546      0.00000
   1628      -0.2512      0.00000
   1629      -0.2481      0.00000
   1630      -0.1742      0.00000
   1631      -0.0891      0.00000
   1632      -0.0780      0.00000
   1633      -0.0750      0.00000
   1634      -0.0508      0.00000
   1635      -0.0287      0.00000
   1636      -0.0223      0.00000
   1637       0.0035      0.00000
   1638       0.0161      0.00000
   1639       0.0203      0.00000
   1640       0.0244      0.00000
   1641       0.0325      0.00000
   1642       0.0373      0.00000
   1643       0.0714      0.00000
   1644       0.0808      0.00000
   1645       0.0957      0.00000
   1646       0.0966      0.00000
   1647       0.1069      0.00000
   1648       0.1134      0.00000
   1649       0.1365      0.00000
   1650       0.1469      0.00000
   1651       0.1573      0.00000
   1652       0.1619      0.00000
   1653       0.2318      0.00000
   1654       0.2498      0.00000
   1655       0.2532      0.00000
   1656       0.2656      0.00000
   1657       0.3060      0.00000
   1658       0.3305      0.00000
   1659       0.3387      0.00000
   1660       0.3501      0.00000
   1661       0.3656      0.00000
   1662       0.4342      0.00000
   1663       0.5074      0.00000
   1664       0.5213      0.00000
   1665       0.5311      0.00000
   1666       0.5454      0.00000
   1667       0.6023      0.00000
   1668       0.6264      0.00000
   1669       0.6392      0.00000
   1670       0.7111      0.00000
   1671       0.7565      0.00000
   1672       0.7595      0.00000
   1673       0.7647      0.00000
   1674       0.7724      0.00000
   1675       0.7949      0.00000
   1676       0.8064      0.00000
   1677       0.8256      0.00000
   1678       0.8289      0.00000
   1679       0.8305      0.00000
   1680       0.8617      0.00000
   1681       0.8979      0.00000
   1682       0.9495      0.00000
   1683       0.9647      0.00000
   1684       0.9657      0.00000
   1685       0.9729      0.00000
   1686       0.9869      0.00000
   1687       1.0023      0.00000
   1688       1.0273      0.00000
   1689       1.0525      0.00000
   1690       1.0615      0.00000
   1691       1.0668      0.00000
   1692       1.0732      0.00000
   1693       1.0938      0.00000
   1694       1.0973      0.00000
   1695       1.1220      0.00000
   1696       1.1266      0.00000
   1697       1.1647      0.00000
   1698       1.1904      0.00000
   1699       1.1931      0.00000
   1700       1.2120      0.00000
   1701       1.2169      0.00000
   1702       1.2208      0.00000
   1703       1.2214      0.00000
   1704       1.2685      0.00000
   1705       1.2747      0.00000
   1706       1.2869      0.00000
   1707       1.2894      0.00000
   1708       1.2911      0.00000
   1709       1.3013      0.00000
   1710       1.3499      0.00000
   1711       1.4301      0.00000
   1712       1.5002      0.00000
   1713       1.5567      0.00000
   1714       1.5644      0.00000
   1715       1.5949      0.00000
   1716       1.6481      0.00000
   1717       1.6593      0.00000
   1718       1.7109      0.00000
   1719       1.7190      0.00000
   1720       1.7308      0.00000
   1721       1.7492      0.00000
   1722       1.7811      0.00000
   1723       1.7881      0.00000
   1724       1.7901      0.00000
   1725       1.7910      0.00000
   1726       1.7978      0.00000
   1727       1.8013      0.00000
   1728       1.8240      0.00000
   1729       1.8252      0.00000
   1730       1.8317      0.00000
   1731       1.8380      0.00000
   1732       1.8500      0.00000
   1733       1.8636      0.00000
   1734       1.9232      0.00000
   1735       1.9290      0.00000
   1736       1.9469      0.00000
   1737       1.9625      0.00000
   1738       1.9676      0.00000
   1739       1.9768      0.00000
   1740       2.0024      0.00000
   1741       2.0869      0.00000
   1742       2.0914      0.00000
   1743       2.1039      0.00000
   1744       2.1093      0.00000
   1745       2.2037      0.00000
   1746       2.2083      0.00000
   1747       2.2157      0.00000
   1748       2.2297      0.00000
   1749       2.2422      0.00000
   1750       2.2446      0.00000
   1751       2.2520      0.00000
   1752       2.2638      0.00000
   1753       2.2937      0.00000
   1754       2.3063      0.00000
   1755       2.3155      0.00000
   1756       2.3173      0.00000
   1757       2.3340      0.00000
   1758       2.4192      0.00000
   1759       2.4237      0.00000
   1760       2.4574      0.00000
   1761       2.4645      0.00000
   1762       2.4720      0.00000
   1763       2.5192      0.00000
   1764       2.5616      0.00000
   1765       2.6040      0.00000
   1766       2.6221      0.00000
   1767       2.6266      0.00000
   1768       2.6742      0.00000
   1769       2.6901      0.00000
   1770       2.7254      0.00000
   1771       2.7325      0.00000
   1772       2.7565      0.00000
   1773       2.7661      0.00000
   1774       2.7796      0.00000
   1775       2.7887      0.00000
   1776       2.9159      0.00000
   1777       2.9214      0.00000
   1778       2.9230      0.00000
   1779       2.9322      0.00000
   1780       2.9762      0.00000
   1781       2.9807      0.00000
   1782       3.0199      0.00000
   1783       3.0263      0.00000
   1784       3.0562      0.00000
   1785       3.0578      0.00000
   1786       3.0814      0.00000
   1787       3.0835      0.00000
   1788       3.0940      0.00000
   1789       3.0953      0.00000
   1790       3.1197      0.00000
   1791       3.1233      0.00000
   1792       3.1276      0.00000
   1793       3.1460      0.00000
   1794       3.1936      0.00000
   1795       3.2096      0.00000
   1796       3.2263      0.00000
   1797       3.2370      0.00000
   1798       3.2403      0.00000
   1799       3.2464      0.00000
   1800       3.2539      0.00000
   1801       3.2598      0.00000
   1802       3.3313      0.00000
   1803       3.3376      0.00000
   1804       3.3520      0.00000
   1805       3.4010      0.00000
   1806       3.4063      0.00000
   1807       3.4203      0.00000
   1808       3.4288      0.00000
   1809       3.4437      0.00000
   1810       3.4535      0.00000
   1811       3.4744      0.00000
   1812       3.4788      0.00000
   1813       3.4927      0.00000
   1814       3.4956      0.00000
   1815       3.4975      0.00000
   1816       3.4991      0.00000
   1817       3.5129      0.00000
   1818       3.5140      0.00000
   1819       3.5169      0.00000
   1820       3.5496      0.00000
   1821       3.5621      0.00000
   1822       3.5713      0.00000
   1823       3.5739      0.00000
   1824       3.6136      0.00000
   1825       3.6279      0.00000
   1826       3.6488      0.00000
   1827       3.6663      0.00000
   1828       3.6745      0.00000
   1829       3.6865      0.00000
   1830       3.6879      0.00000
   1831       3.7022      0.00000
   1832       3.7073      0.00000
   1833       3.7147      0.00000
   1834       3.7437      0.00000
   1835       3.7492      0.00000
   1836       3.7757      0.00000
   1837       3.8061      0.00000
   1838       3.8164      0.00000
   1839       3.8216      0.00000
   1840       3.8252      0.00000
   1841       3.8317      0.00000
   1842       3.8359      0.00000
   1843       3.8418      0.00000
   1844       3.8684      0.00000
   1845       3.8888      0.00000
   1846       3.9026      0.00000
   1847       3.9047      0.00000
   1848       3.9082      0.00000
   1849       3.9318      0.00000
   1850       3.9435      0.00000
   1851       3.9500      0.00000
   1852       3.9561      0.00000
   1853       3.9655      0.00000
   1854       3.9841      0.00000
   1855       4.0039      0.00000
   1856       4.0188      0.00000
   1857       4.0268      0.00000
   1858       4.0463      0.00000
   1859       4.0598      0.00000
   1860       4.0724      0.00000
   1861       4.0820      0.00000
   1862       4.1069      0.00000
   1863       4.1222      0.00000
   1864       4.1283      0.00000
   1865       4.1573      0.00000
   1866       4.1710      0.00000
   1867       4.2193      0.00000
   1868       4.2233      0.00000
   1869       4.2269      0.00000
   1870       4.2441      0.00000
   1871       4.2748      0.00000
   1872       4.3080      0.00000
   1873       4.3159      0.00000
   1874       4.3356      0.00000
   1875       4.3462      0.00000
   1876       4.3599      0.00000
   1877       4.3810      0.00000
   1878       4.3887      0.00000
   1879       4.4447      0.00000
   1880       4.4901      0.00000
   1881       4.5027      0.00000
   1882       4.5873      0.00000
   1883       4.6026      0.00000
   1884       4.6366      0.00000
   1885       4.6436      0.00000
   1886       4.7951      0.00000
   1887       4.8183      0.00000
   1888       4.8348      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.257  -0.001   0.001  -0.003  -0.000  -8.399  -0.001   0.001
 -0.001  -8.226  -0.001  -0.000  -0.002  -0.001  -8.369  -0.001
  0.001  -0.001  -8.223  -0.001  -0.000   0.001  -0.001  -8.367
 -0.003  -0.000  -0.001  -8.226  -0.001  -0.003  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.001  -8.257  -0.000  -0.002  -0.000
 -8.399  -0.001   0.001  -0.003  -0.000  -8.525  -0.001   0.001
 -0.001  -8.369  -0.001  -0.000  -0.002  -0.001  -8.496  -0.001
  0.001  -0.001  -8.367  -0.001  -0.000   0.001  -0.001  -8.494
 -0.003  -0.000  -0.001  -8.369  -0.001  -0.003  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.001  -8.399  -0.000  -0.002  -0.000
  0.000   0.000  -0.016   0.001  -0.000   0.000   0.000  -0.016
  0.000   0.000  -0.024   0.001  -0.000   0.000   0.000  -0.024
 -0.001  -0.003   0.000   0.000   0.001  -0.001  -0.003   0.000
  0.000  -0.000  -0.005  -0.001   0.000   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000
 -0.001  -0.002   0.000   0.000   0.001  -0.001  -0.002   0.000
  0.000  -0.001  -0.005  -0.001   0.000   0.000  -0.001  -0.005
  0.000   0.000   0.000  -0.002  -0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  4.039  -0.005   0.021   0.066  -0.007  -2.012   0.003  -0.015  -0.110   0.005   0.004   0.002   0.002  -0.003  -0.040  -0.001
 -0.005   3.661  -0.012  -0.003   0.068   0.003  -1.462   0.009   0.003  -0.111  -0.006   0.000  -0.151   0.004   0.002   0.003
  0.021  -0.012   4.171  -0.022   0.008  -0.015   0.009  -2.005   0.015  -0.007   0.556  -0.036   0.005  -0.244   0.008   0.000
  0.066  -0.003  -0.022   3.659  -0.002  -0.109   0.003   0.015  -1.459   0.002  -0.014   0.001   0.002   0.007  -0.149   0.000
 -0.007   0.068   0.008  -0.002   4.056   0.005  -0.111  -0.007   0.002  -2.022   0.005   0.001  -0.043  -0.001   0.002   0.002
 -2.012   0.003  -0.015  -0.109   0.005   1.898  -0.002   0.012   0.141  -0.003  -0.004  -0.001  -0.001   0.002   0.037   0.000
  0.003  -1.462   0.009   0.003  -0.111  -0.002   1.222  -0.006  -0.003   0.142   0.004   0.001   0.145  -0.003  -0.001  -0.006
 -0.015   0.009  -2.005   0.015  -0.007   0.012  -0.006   1.786  -0.010   0.006  -0.510   0.063  -0.003   0.251  -0.006   0.000
 -0.110   0.003   0.015  -1.459   0.002   0.141  -0.003  -0.010   1.219  -0.001   0.008   0.001  -0.001  -0.004   0.144   0.000
  0.005  -0.111  -0.007   0.002  -2.022  -0.003   0.142   0.006  -0.001   1.904  -0.005  -0.000   0.038   0.001  -0.001  -0.001
  0.004  -0.006   0.556  -0.014   0.005  -0.004   0.004  -0.510   0.008  -0.005   2.182  -0.475   0.001   0.134   0.002  -0.000
  0.002   0.000  -0.036   0.001   0.001  -0.001   0.001   0.063   0.001  -0.000  -0.475   0.153   0.001  -0.060   0.001   0.000
  0.002  -0.151   0.005   0.002  -0.043  -0.001   0.145  -0.003  -0.001   0.038   0.001   0.001   0.149  -0.001   0.001  -0.005
 -0.003   0.004  -0.244   0.007  -0.001   0.002  -0.003   0.251  -0.004   0.001   0.134  -0.060  -0.001   0.088  -0.002   0.000
 -0.040   0.002   0.008  -0.149   0.002   0.037  -0.001  -0.006   0.144  -0.001   0.002   0.001   0.001  -0.002   0.150  -0.000
 -0.001   0.003   0.000   0.000   0.002   0.000  -0.006   0.000   0.000  -0.001  -0.000   0.000  -0.005   0.000  -0.000   0.000
  0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.007   0.000  -0.000  -0.009   0.003   0.000  -0.003   0.000   0.000
  0.001   0.000   0.000   0.003  -0.001  -0.001   0.000   0.000  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.005   0.000


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


    CHARGE:  cpu time     77.2753: real time     77.3037
    FORLOC:  cpu time      2.0291: real time      2.0295
    FORNL :  cpu time    295.5000: real time    295.5952
    STRESS:  cpu time    901.9595: real time    902.2683
    FORCOR:  cpu time      3.8507: real time      3.8516
    FORHAR:  cpu time      2.5361: real time      2.5368
    MIXING:  cpu time      0.2853: real time      0.2855
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV) -128.29105

 E6    (eV) :   -68.4612
 E8    (eV) :   -59.8299
 % E8        : 46.64
    FORVDW:  cpu time      4.0173: real time      4.0182

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5040.59329  5040.59329  5040.59329
  Ewald  ************************************  -224.40578     7.89016    61.57204
  Hartree************************************  -179.18847    12.67503    76.37032
  E(xc)  -14140.77154-14140.53554-14169.21947    -0.11254    -0.03675    -0.02011
  Local  ************************************   400.39896   -21.29402  -141.32137
  n-local  -285.79361  -289.83089  -140.59837    -0.24462     0.44986    -1.57680
  augment 19339.20215 19337.17744 19360.83387     0.82767     0.16133     1.01178
  Kinetic 43798.06108 43792.81609 43951.33649     1.66178     0.50045     1.29122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW      -127.63506  -127.63695   -94.77793     0.02716     0.00273    -0.02156
  -------------------------------------------------------------------------------------
  Total    -213.79068  -215.92860     1.15443    -1.03584     0.34880    -2.69449
  in kB     -18.12170   -18.30292     0.09785    -0.08780     0.02957    -0.22839
  external pressure =      -12.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :    18901.68
      direct lattice vectors                 reciprocal lattice vectors
    17.664960860  0.000000000  0.000000000     0.056609239 -0.032707898  0.000000000
     8.831915220 15.285849490  0.000000000     0.000000000  0.065419982  0.000000000
     0.000000000  0.000000000 70.000000000     0.000000000  0.000000000  0.014285714

  length of vectors
    17.664960860 17.653892519 70.000000000     0.065378992  0.065419982  0.014285714


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E+02 0.122E+02 0.451E+04   -.207E+02 -.121E+02 -.451E+04   -.108E+00 -.665E-01 -.231E+00   0.189E-05 -.347E-05 -.715E-04
   0.215E+02 -.255E+02 0.454E+04   -.216E+02 0.254E+02 -.453E+04   0.685E-01 0.111E+00 -.463E+00   0.892E-05 -.115E-04 -.575E-04
   -.179E+00 -.451E+02 0.455E+04   0.185E+00 0.451E+02 -.455E+04   -.236E-02 -.453E-01 -.325E+00   0.698E-05 -.128E-04 -.402E-04
   -.215E+02 -.259E+02 0.453E+04   0.216E+02 0.258E+02 -.453E+04   -.676E-01 0.106E+00 -.452E+00   -.302E-05 -.422E-05 -.516E-04
   -.207E+02 0.117E+02 0.451E+04   0.206E+02 -.117E+02 -.451E+04   0.118E+00 -.613E-01 -.230E+00   -.893E-05 0.325E-05 -.664E-04
   0.250E-01 0.298E+02 0.449E+04   -.229E-01 -.298E+02 -.449E+04   -.232E-02 -.106E-01 -.161E+00   -.606E-05 0.217E-05 -.739E-04
   -.115E+02 0.314E+02 0.454E+04   0.113E+02 -.315E+02 -.453E+04   0.123E+00 0.137E-01 -.440E+00   -.174E-05 0.402E-06 -.616E-04
   -.703E+01 -.415E+01 0.452E+04   0.697E+01 0.412E+01 -.452E+04   0.558E-01 0.251E-01 -.517E+00   0.650E-05 -.736E-05 -.468E-04
   0.650E+01 -.433E+01 0.452E+04   -.645E+01 0.428E+01 -.452E+04   -.476E-01 0.386E-01 -.505E+00   0.926E-05 -.676E-05 -.414E-04
   0.116E+02 0.311E+02 0.453E+04   -.114E+02 -.311E+02 -.453E+04   -.129E+00 0.389E-02 -.449E+00   0.677E-06 0.243E-05 -.520E-04
   0.540E+01 0.645E+02 0.454E+04   -.534E+01 -.644E+02 -.454E+04   -.482E-01 -.560E-01 -.447E+00   -.873E-05 0.654E-05 -.639E-04
   -.492E+01 0.647E+02 0.455E+04   0.487E+01 -.646E+02 -.454E+04   0.493E-01 -.584E-01 -.453E+00   -.615E-05 0.519E-05 -.683E-04
   -.393E+02 0.224E+02 0.455E+04   0.394E+02 -.225E+02 -.455E+04   -.428E-01 0.293E-01 -.308E+00   -.420E-05 0.240E-05 -.514E-04
   -.482E+00 0.755E+01 0.452E+04   0.478E+00 -.747E+01 -.452E+04   0.297E-02 -.653E-01 -.509E+00   0.878E-05 -.246E-05 -.474E-04
   0.389E+02 0.222E+02 0.455E+04   -.390E+02 -.222E+02 -.455E+04   0.424E-01 0.246E-01 -.313E+00   0.128E-04 -.452E-06 -.417E-04
   0.367E+02 0.519E+02 0.460E+04   -.367E+02 -.519E+02 -.460E+04   -.395E-01 -.154E-01 -.460E+00   -.220E-05 0.432E-05 -.501E-04
   0.481E+00 0.669E+02 0.462E+04   -.475E+00 -.669E+02 -.462E+04   -.425E-02 0.260E-01 -.453E+00   -.841E-05 0.854E-05 -.579E-04
   -.363E+02 0.523E+02 0.460E+04   0.362E+02 -.523E+02 -.460E+04   0.385E-01 -.131E-01 -.448E+00   -.661E-05 0.659E-05 -.588E-04
   -.335E+02 -.583E+01 0.453E+04   0.334E+02 0.597E+01 -.453E+04   0.572E-01 -.106E+00 -.446E+00   -.211E-05 0.193E-05 -.620E-04
   0.326E+02 -.580E+01 0.453E+04   -.325E+02 0.595E+01 -.453E+04   -.596E-01 -.112E+00 -.456E+00   0.128E-04 -.152E-05 -.578E-04
   0.635E+02 0.524E+01 0.460E+04   -.634E+02 -.519E+01 -.460E+04   -.393E-01 -.219E-01 -.452E+00   0.942E-05 -.313E-05 -.506E-04
   0.314E+02 0.174E+02 0.466E+04   -.313E+02 -.174E+02 -.466E+04   -.139E-01 -.391E-02 -.409E+00   -.243E-05 0.304E-05 -.546E-04
   -.303E+02 0.176E+02 0.466E+04   0.303E+02 -.176E+02 -.466E+04   0.165E-01 -.637E-02 -.396E+00   -.892E-05 0.611E-05 -.585E-04
   -.636E+02 0.532E+01 0.460E+04   0.635E+02 -.526E+01 -.460E+04   0.376E-01 -.302E-01 -.448E+00   -.881E-05 0.355E-05 -.591E-04
   0.583E+02 -.275E+02 0.454E+04   -.582E+02 0.275E+02 -.454E+04   -.640E-01 -.214E-01 -.429E+00   0.112E-04 -.429E-05 -.649E-04
   0.580E+02 -.331E+02 0.462E+04   -.580E+02 0.331E+02 -.462E+04   0.188E-01 -.126E-01 -.455E+00   0.919E-05 -.394E-05 -.533E-04
   0.731E+00 -.355E+02 0.466E+04   -.738E+00 0.354E+02 -.466E+04   0.655E-02 0.294E-01 -.412E+00   -.290E-05 0.277E-05 -.537E-04
   -.578E+02 -.335E+02 0.462E+04   0.578E+02 0.336E+02 -.462E+04   -.256E-01 -.149E-01 -.441E+00   -.114E-04 0.483E-05 -.573E-04
   -.588E+02 -.278E+02 0.455E+04   0.587E+02 0.278E+02 -.455E+04   0.674E-01 -.198E-01 -.443E+00   -.850E-05 0.398E-05 -.682E-04
   -.456E+00 -.238E+02 0.451E+04   0.449E+00 0.236E+02 -.451E+04   0.678E-02 0.125E+00 -.242E+00   0.224E-05 0.906E-06 -.711E-04
   0.257E+02 -.146E+02 0.449E+04   -.256E+02 0.146E+02 -.449E+04   -.827E-02 0.694E-02 -.186E+00   0.324E-05 -.187E-05 -.741E-04
   0.534E+02 -.363E+02 0.454E+04   -.533E+02 0.362E+02 -.454E+04   -.214E-01 0.729E-01 -.438E+00   0.108E-04 -.671E-05 -.644E-04
   0.272E+02 -.571E+02 0.460E+04   -.272E+02 0.570E+02 -.460E+04   0.443E-02 0.203E-01 -.414E+00   0.881E-05 -.558E-05 -.493E-04
   -.268E+02 -.577E+02 0.460E+04   0.269E+02 0.576E+02 -.460E+04   -.315E-02 0.519E-01 -.453E+00   -.510E-05 0.133E-06 -.480E-04
   -.533E+02 -.370E+02 0.455E+04   0.533E+02 0.369E+02 -.455E+04   0.150E-01 0.662E-01 -.436E+00   -.108E-04 0.387E-05 -.629E-04
   -.260E+02 -.149E+02 0.449E+04   0.260E+02 0.149E+02 -.449E+04   0.804E-02 0.776E-02 -.179E+00   -.662E-05 0.323E-05 -.737E-04
   0.361E+02 0.207E+02 0.233E+04   -.361E+02 -.207E+02 -.233E+04   -.229E-02 0.631E-02 -.508E-01   0.135E-04 -.228E-05 -.890E-04
   0.115E+02 -.859E+02 0.238E+04   -.114E+02 0.856E+02 -.238E+04   0.471E-01 0.412E+00 -.636E+00   0.182E-04 -.152E-04 -.767E-04
   -.127E+02 -.849E+02 0.238E+04   0.126E+02 0.846E+02 -.238E+04   -.383E-01 0.401E+00 -.608E+00   -.103E-05 -.106E-04 -.764E-04
   -.356E+02 0.203E+02 0.233E+04   0.356E+02 -.203E+02 -.233E+04   0.170E-03 -.207E-01 -.416E-01   -.147E-04 0.648E-05 -.882E-04
   -.146E+02 0.102E+03 0.230E+04   0.146E+02 -.103E+03 -.230E+04   0.372E-01 0.159E+00 0.268E-01   -.138E-04 0.111E-04 -.958E-04
   0.150E+02 0.104E+03 0.230E+04   -.149E+02 -.104E+03 -.230E+04   -.319E-01 0.157E+00 0.353E-01   -.210E-05 0.703E-05 -.964E-04
   -.681E+02 0.522E+02 0.238E+04   0.679E+02 -.519E+02 -.238E+04   0.375E+00 -.169E+00 -.616E+00   0.457E-05 0.276E-05 -.778E-04
   -.149E+01 -.117E+01 0.232E+04   0.148E+01 0.118E+01 -.232E+04   0.173E-01 -.262E-02 -.271E+00   0.126E-04 -.797E-05 -.712E-04
   0.673E+02 0.515E+02 0.238E+04   -.671E+02 -.513E+02 -.237E+04   -.352E+00 -.133E+00 -.583E+00   0.698E-05 0.394E-05 -.757E-04
   0.478E+02 0.158E+03 0.245E+04   -.477E+02 -.158E+03 -.245E+04   -.164E+00 -.428E+00 -.957E+00   -.122E-04 0.124E-04 -.860E-04
   0.964E+00 0.203E+03 0.248E+04   -.955E+00 -.203E+03 -.248E+04   -.933E-02 -.493E+00 -.109E+01   -.110E-04 0.130E-04 -.912E-04
   -.471E+02 0.159E+03 0.245E+04   0.470E+02 -.158E+03 -.245E+04   0.158E+00 -.417E+00 -.973E+00   -.465E-06 0.105E-04 -.877E-04
   -.809E+02 0.321E+02 0.238E+04   0.806E+02 -.320E+02 -.238E+04   0.336E+00 -.242E+00 -.628E+00   -.590E-06 -.538E-05 -.779E-04
   0.782E+02 0.320E+02 0.237E+04   -.779E+02 -.318E+02 -.237E+04   -.303E+00 -.240E+00 -.577E+00   0.200E-04 -.837E-05 -.763E-04
   0.143E+03 0.807E+02 0.252E+04   -.143E+03 -.806E+02 -.252E+04   -.251E+00 -.134E+00 -.948E+00   0.222E-05 -.372E-05 -.812E-04
   0.628E+02 0.141E+03 0.264E+04   -.627E+02 -.141E+03 -.264E+04   -.108E+00 -.327E+00 -.105E+01   -.110E-04 0.539E-05 -.849E-04
   -.603E+02 0.142E+03 0.265E+04   0.602E+02 -.142E+03 -.264E+04   0.846E-01 -.322E+00 -.106E+01   -.819E-05 0.754E-05 -.859E-04
   -.143E+03 0.825E+02 0.252E+04   0.143E+03 -.824E+02 -.252E+04   0.288E+00 -.168E+00 -.958E+00   -.249E-05 0.169E-05 -.843E-04
   -.129E+01 -.414E+02 0.233E+04   0.129E+01 0.414E+02 -.233E+04   0.177E-03 -.822E-04 -.376E-01   0.718E-05 -.959E-05 -.889E-04
   0.161E+03 -.371E+02 0.245E+04   -.160E+03 0.371E+02 -.245E+04   -.469E+00 0.479E-01 -.966E+00   0.176E-04 -.122E-04 -.857E-04
   0.153E+03 -.190E+02 0.264E+04   -.152E+03 0.190E+02 -.264E+04   -.313E+00 0.511E-01 -.102E+01   0.303E-05 -.345E-05 -.842E-04
   0.355E+01 -.196E+01 0.274E+04   -.357E+01 0.197E+01 -.273E+04   -.223E-01 -.241E-02 -.102E+01   -.761E-05 0.613E-05 -.860E-04
   -.154E+03 -.185E+02 0.264E+04   0.154E+03 0.185E+02 -.264E+04   0.343E+00 0.708E-01 -.104E+01   -.106E-04 0.551E-05 -.859E-04
   -.162E+03 -.378E+02 0.245E+04   0.161E+03 0.378E+02 -.245E+04   0.483E+00 0.545E-01 -.100E+01   -.945E-05 -.334E-05 -.878E-04
   0.815E+02 -.630E+02 0.230E+04   -.817E+02 0.631E+02 -.230E+04   0.158E+00 -.509E-01 0.242E-01   0.121E-04 -.694E-05 -.955E-04
   0.174E+03 -.999E+02 0.248E+04   -.174E+03 0.997E+02 -.248E+04   -.424E+00 0.258E+00 -.112E+01   0.180E-04 -.888E-05 -.898E-04
   0.935E+02 -.119E+03 0.264E+04   -.934E+02 0.118E+03 -.264E+04   -.235E+00 0.124E+00 -.915E+00   0.619E-05 0.128E-05 -.840E-04
   -.908E+02 -.125E+03 0.264E+04   0.907E+02 0.125E+03 -.264E+04   0.220E+00 0.273E+00 -.109E+01   -.960E-05 0.904E-05 -.849E-04
   -.175E+03 -.101E+03 0.248E+04   0.175E+03 0.100E+03 -.248E+04   0.424E+00 0.228E+00 -.113E+01   -.171E-04 0.474E-05 -.911E-04
   -.837E+02 -.630E+02 0.230E+04   0.839E+02 0.631E+02 -.230E+04   -.146E+00 -.527E-01 0.148E-01   -.889E-05 -.914E-06 -.961E-04
   0.967E+02 -.387E+02 0.230E+04   -.969E+02 0.388E+02 -.230E+04   0.122E+00 -.104E+00 0.375E-01   0.137E-04 -.740E-05 -.957E-04
   0.114E+03 -.120E+03 0.245E+04   -.113E+03 0.119E+03 -.245E+04   -.267E+00 0.415E+00 -.100E+01   0.213E-04 -.950E-05 -.859E-04
   -.107E+01 -.164E+03 0.252E+04   0.107E+01 0.163E+03 -.252E+04   0.213E-01 0.349E+00 -.968E+00   0.464E-05 -.108E-05 -.819E-04
   -.113E+03 -.122E+03 0.245E+04   0.112E+03 0.121E+03 -.245E+04   0.276E+00 0.388E+00 -.988E+00   -.176E-04 0.273E-05 -.865E-04
   -.963E+02 -.404E+02 0.230E+04   0.965E+02 0.405E+02 -.230E+04   -.127E+00 -.897E-01 0.153E-01   -.183E-04 0.399E-05 -.959E-04
   -.659E+00 -.395E-02 0.225E+04   0.647E+00 0.439E-02 -.225E+04   0.159E-01 0.524E-02 -.431E-01   -.410E-05 0.107E-05 -.104E-03
   0.758E+02 0.498E+03 0.516E+03   -.758E+02 -.499E+03 -.515E+03   -.395E-01 0.930E+00 -.944E+00   -.122E-04 0.252E-04 -.112E-03
   0.465E+03 -.181E+03 0.522E+03   -.466E+03 0.181E+03 -.520E+03   0.750E+00 -.498E+00 -.960E+00   0.252E-04 -.163E-04 -.113E-03
   -.743E+02 0.497E+03 0.518E+03   0.742E+02 -.498E+03 -.517E+03   0.548E-01 0.930E+00 -.974E+00   -.567E-05 0.255E-04 -.108E-03
   0.390E+03 -.308E+03 0.523E+03   -.391E+03 0.308E+03 -.522E+03   0.826E+00 -.466E+00 -.102E+01   0.286E-04 -.134E-04 -.114E-03
   -.389E+03 -.312E+03 0.524E+03   0.390E+03 0.313E+03 -.523E+03   -.828E+00 -.424E+00 -.991E+00   -.287E-04 -.216E-05 -.113E-03
   -.465E+03 -.183E+03 0.518E+03   0.465E+03 0.183E+03 -.517E+03   -.820E+00 -.509E+00 -.104E+01   -.252E-04 -.622E-05 -.108E-03
   0.172E+01 -.324E+03 0.844E+03   -.174E+01 0.324E+03 -.844E+03   0.264E-01 0.246E+00 0.471E+00   0.207E-06 0.310E-05 -.104E-03
   -.283E+03 0.162E+03 0.844E+03   0.282E+03 -.162E+03 -.844E+03   0.214E+00 -.959E-01 0.505E+00   -.663E-05 0.467E-05 -.955E-04
   0.202E+03 0.331E+03 0.393E+03   -.202E+03 -.332E+03 -.392E+03   -.235E+00 0.956E+00 -.379E+00   -.726E-05 0.130E-04 -.110E-03
   0.284E+03 0.161E+03 0.834E+03   -.284E+03 -.161E+03 -.834E+03   -.208E+00 -.134E+00 0.448E+00   -.262E-05 -.312E-06 -.102E-03
   0.386E+03 0.602E+01 0.387E+03   -.387E+03 -.537E+01 -.386E+03   0.782E+00 -.660E+00 -.436E+00   0.178E-04 -.172E-04 -.107E-03
   0.185E+03 -.334E+03 0.394E+03   -.186E+03 0.334E+03 -.393E+03   0.956E+00 -.370E+00 -.374E+00   0.245E-04 -.814E-05 -.110E-03
   -.200E+03 0.329E+03 0.393E+03   0.200E+03 -.330E+03 -.392E+03   0.247E+00 0.102E+01 -.427E+00   0.645E-05 0.135E-04 -.102E-03
   -.187E+03 -.335E+03 0.390E+03   0.188E+03 0.336E+03 -.389E+03   -.963E+00 -.346E+00 -.478E+00   -.149E-04 -.212E-05 -.112E-03
   -.203E+03 -.119E+03 0.971E+03   0.203E+03 0.119E+03 -.971E+03   0.140E+00 0.480E-01 0.168E+00   -.786E-05 0.730E-05 -.985E-04
   -.385E+03 0.896E+01 0.396E+03   0.386E+03 -.829E+01 -.395E+03   -.734E+00 -.700E+00 -.440E+00   -.827E-05 -.112E-04 -.101E-03
   0.209E+03 -.117E+03 0.949E+03   -.209E+03 0.117E+03 -.949E+03   -.972E-01 0.104E+00 0.489E-01   -.533E-06 0.225E-05 -.101E-03
   0.245E+01 0.234E+03 0.965E+03   -.245E+01 -.234E+03 -.965E+03   -.154E-01 -.758E-01 0.187E+00   -.880E-05 0.587E-05 -.983E-04
   -.872E+02 0.518E+02 -.168E+03   0.873E+02 -.518E+02 0.168E+03   0.248E-01 -.339E-01 0.145E+00   -.198E-04 0.982E-05 -.142E-03
   -.363E+00 -.989E+02 -.169E+03   0.373E+00 0.990E+02 0.169E+03   -.776E-02 -.185E-01 0.165E+00   -.115E-06 -.127E-04 -.140E-03
   0.877E+02 0.508E+02 -.172E+03   -.877E+02 -.508E+02 0.172E+03   -.182E-01 0.160E-01 0.140E+00   0.107E-04 0.512E-05 -.140E-03
   0.264E+02 0.133E+02 0.105E+02   -.267E+02 -.135E+02 -.109E+02   0.275E+00 0.212E+00 0.709E+00   0.267E-04 0.399E-05 -.100E-03
   -.283E+02 0.139E+02 0.119E+02   0.285E+02 -.141E+02 -.123E+02   -.258E+00 0.128E+00 0.706E+00   -.181E-04 0.928E-05 -.107E-03
   0.892E-01 -.293E+02 0.985E+01   -.516E-01 0.296E+02 -.103E+02   -.582E-01 -.341E+00 0.701E+00   0.903E-05 -.247E-04 -.980E-04
   0.150E+01 0.355E+03 -.469E+02   -.149E+01 -.356E+03 0.467E+02   -.335E-01 0.796E+00 0.431E+00   -.866E-05 0.335E-04 -.125E-03
   0.308E+03 -.175E+03 -.431E+02   -.309E+03 0.175E+03 0.429E+02   0.663E+00 -.433E+00 0.464E+00   0.340E-04 -.202E-04 -.127E-03
   -.307E+03 -.177E+03 -.387E+02   0.308E+03 0.177E+03 0.385E+02   -.696E+00 -.410E+00 0.482E+00   -.344E-04 -.990E-05 -.126E-03
   0.177E+03 0.101E+03 0.371E+02   -.177E+03 -.101E+03 -.361E+02   0.772E-01 0.752E-01 -.795E+00   0.457E-05 -.861E-05 -.102E-03
   -.532E-01 -.206E+03 0.445E+02   0.674E-01 0.206E+03 -.435E+02   -.193E-01 -.826E-01 -.862E+00   0.960E-05 -.873E-06 -.104E-03
   -.434E+01 0.263E+03 -.405E+02   0.440E+01 -.264E+03 0.403E+02   -.725E-01 0.690E+00 0.417E+00   -.205E-04 0.279E-04 -.120E-03
   0.223E+03 -.137E+03 -.455E+02   -.224E+03 0.138E+03 0.453E+02   0.574E+00 -.351E+00 0.396E+00   0.237E-04 -.245E-04 -.115E-03
   -.228E+03 -.138E+03 -.459E+02   0.228E+03 0.139E+03 0.457E+02   -.546E+00 -.348E+00 0.393E+00   -.147E-04 -.196E-04 -.114E-03
   0.540E+01 0.264E+03 -.423E+02   -.548E+01 -.265E+03 0.421E+02   0.764E-01 0.662E+00 0.401E+00   0.111E-04 0.224E-04 -.115E-03
   -.232E+03 -.128E+03 -.462E+02   0.233E+03 0.129E+03 0.460E+02   -.578E+00 -.279E+00 0.405E+00   -.351E-04 0.179E-05 -.122E-03
   0.231E+03 -.125E+03 -.439E+02   -.232E+03 0.125E+03 0.437E+02   0.592E+00 -.334E+00 0.403E+00   0.344E-04 -.882E-05 -.118E-03
   -.176E+03 0.100E+03 0.464E+02   0.176E+03 -.101E+03 -.454E+02   -.108E+00 0.598E-01 -.853E+00   0.135E-04 -.794E-05 -.981E-04
   0.682E+03 0.393E+03 -.105E+04   -.680E+03 -.392E+03 0.105E+04   -.180E+01 -.102E+01 0.748E+00   -.687E-05 -.773E-05 -.843E-04
   0.343E+03 0.849E+03 -.746E+03   -.341E+03 -.849E+03 0.745E+03   -.124E+01 0.436E-01 0.350E+00   -.115E-04 0.176E-04 -.924E-04
   0.896E+03 -.129E+03 -.726E+03   -.895E+03 0.131E+03 0.726E+03   -.587E+00 -.108E+01 0.345E+00   0.130E-04 -.169E-04 -.920E-04
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 -----------------------------------------------------------------------------------------------
   -.505E+00 0.468E+00 -.138E-01   0.392E-11 -.320E-11 0.210E-09   0.523E+00 -.450E+00 -.855E-01   0.480E-05 -.756E-06 -.343E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.023892      0.014886      0.153647
      2.94416      0.00000      0.00000        -0.027633     -0.028686      0.095746
      5.88832      0.00000      0.00000         0.002596     -0.001025      0.104038
      8.83249      0.00000      0.00000         0.024366     -0.023079      0.096094
     11.77665      0.00000      0.00000        -0.024156      0.012759      0.153306
     14.72081      0.00000      0.00000        -0.000206     -0.001495      0.140215
      1.47199      2.54764      0.00000        -0.035079     -0.008873      0.098293
      4.41615      2.54764      0.00000        -0.008662     -0.003354      0.148331
      7.36031      2.54764      0.00000         0.006840     -0.008077      0.148850
     10.30447      2.54764      0.00000         0.036735     -0.010198      0.097935
     13.24863      2.54764      0.00000         0.006774      0.040765      0.062732
     16.19279      2.54764      0.00000        -0.008815      0.042269      0.063647
      2.94397      5.09528      0.00000        -0.001285      0.000647      0.106648
      5.88813      5.09528      0.00000        -0.001326      0.010088      0.144966
      8.83230      5.09528      0.00000         0.001124      0.001075      0.107903
     11.77646      5.09528      0.00000         0.032646      0.009132      0.016151
     14.72062      5.09528      0.00000         0.001871      0.015305      0.003061
     17.66478      5.09528      0.00000        -0.035609      0.006882      0.016263
      4.41596      7.64292      0.00000        -0.010261      0.033911      0.096031
      7.36012      7.64292      0.00000         0.009709      0.035057      0.097707
     10.30428      7.64292      0.00000         0.023319      0.025671      0.014892
     13.24844      7.64292      0.00000         0.013005      0.007879      0.016564
     16.19261      7.64292      0.00000        -0.013301      0.008032      0.011184
     19.13677      7.64292      0.00000        -0.024520      0.027598      0.013288
      8.83211     10.19057      0.00000         0.040256     -0.014314      0.060306
     11.77627     10.19057      0.00000         0.011479     -0.005520      0.000844
     14.72043     10.19057      0.00000        -0.000325     -0.014277      0.013296
     17.66459     10.19057      0.00000        -0.010835     -0.005079     -0.000535
     20.60875     10.19057      0.00000        -0.041315     -0.015917      0.061489
     23.55290     10.19057      0.00000        -0.000506     -0.025713      0.155946
     25.02489     12.73821      0.00000        -0.001206      0.000982      0.137357
     10.30409     12.73821      0.00000         0.033279     -0.029344      0.062044
     13.24825     12.73821      0.00000        -0.011446     -0.029721      0.012078
     16.19241     12.73821      0.00000         0.010300     -0.035708      0.015256
     19.13658     12.73821      0.00000        -0.034499     -0.027035      0.059939
     22.08074     12.73821      0.00000         0.001081      0.002214      0.137486
      1.47205      0.84916      2.39133         0.009928      0.010353     -0.164692
      4.41621      0.84916      2.39133         0.121508      0.049009     -0.166007
      7.36038      0.84916      2.39133        -0.112851      0.022727     -0.137505
     10.30454      0.84916      2.39133        -0.012052      0.003037     -0.151396
     13.24870      0.84916      2.39133         0.005681     -0.061098     -0.204989
     16.19286      0.84916      2.39133        -0.000203     -0.069390     -0.200294
      2.94404      3.39680      2.39133         0.084336      0.087275     -0.137430
      5.88820      3.39680      2.39133         0.007980      0.004194      0.187393
      8.83236      3.39680      2.39133        -0.076148      0.095783     -0.125819
     11.77652      3.39680      2.39133         0.016924     -0.008545     -0.201993
     14.72069      3.39680      2.39133         0.000134     -0.039495     -0.191474
     17.66485      3.39680      2.39133        -0.015648     -0.014244     -0.218099
      4.41602      5.94445      2.39133        -0.020753     -0.118045     -0.141024
      7.36019      5.94445      2.39133         0.044363     -0.115507     -0.120953
     10.30435      5.94445      2.39133        -0.094939     -0.045066     -0.093776
     13.24851      5.94445      2.39133        -0.023573     -0.097366     -0.178295
     16.19267      5.94445      2.39133         0.014220     -0.099768     -0.196782
     19.13683      5.94445      2.39133         0.103038     -0.059913     -0.099560
      5.88801      8.49209      2.39133         0.001146     -0.007895     -0.157673
      8.83217      8.49209      2.39133        -0.010927      0.003460     -0.205018
     11.77633      8.49209      2.39133        -0.060342      0.030328     -0.140283
     14.72050      8.49209      2.39133        -0.034630      0.007622     -0.212002
     17.66466      8.49209      2.39133         0.094894      0.033517     -0.172770
     20.60882      8.49209      2.39133         0.017916      0.013448     -0.227825
      7.36000     11.03973      2.39133        -0.059033      0.025696     -0.195177
     10.30416     11.03973      2.39133        -0.028135      0.031108     -0.217272
     13.24832     11.03973      2.39133        -0.078011     -0.008857     -0.100560
     16.19248     11.03973      2.39133         0.065303      0.079269     -0.198202
     19.13664     11.03973      2.39133         0.040403      0.009631     -0.219930
     22.08081     11.03973      2.39133         0.069782      0.018521     -0.203777
      8.83198     13.58737      2.39133        -0.051813      0.045051     -0.201440
     11.77614     13.58737      2.39133        -0.014687      0.009844     -0.234403
     14.72031     13.58737      2.39133         0.012874      0.106859     -0.093940
     17.66447     13.58737      2.39133         0.008940      0.016073     -0.213506
     20.60863     13.58737      2.39133         0.049680      0.049630     -0.208047
     23.55279     13.58737      2.39133         0.004044      0.005710     -0.201033
     13.25938      4.07920      4.70362        -0.009492     -0.057561      0.107760
     10.16730      9.43532      4.69323        -0.049238      0.003366      0.129279
     16.18597      4.07964      4.70093         0.008790     -0.056485      0.088812
     11.63340     11.98039      4.69459        -0.037099      0.008004      0.064530
     17.81873     11.96959      4.69211         0.022865      0.030714      0.119658
     19.29317      9.42946      4.69899         0.023298      0.011235      0.086910
     14.71168     11.91821      4.64175         0.004095      0.000869      0.070588
     17.69226      6.77373      4.63984         0.020569      0.012100      0.089493
     10.31768      4.12456      4.69920        -0.044201     -0.057160      0.119942
     11.75044      6.76665      4.65235         0.002921     -0.006784      0.075908
      8.72724      6.86573      4.70454        -0.038506      0.000280      0.095525
     13.14274     14.50772      4.69298        -0.008066      0.008918      0.149112
     19.12975      4.11092      4.69710         0.049358     -0.024211      0.118709
     16.30898     14.49954      4.70396         0.036708      0.019967      0.070335
     16.22392      9.36917      4.64049         0.037520      0.010608      0.109828
     20.72409      6.86059      4.69557         0.055852     -0.028822      0.102474
     13.20796      9.32430      4.67588        -0.030371      0.022800      0.009755
     14.72065      6.74850      4.64775        -0.019190     -0.010106      0.116082
     22.09672     14.43308      4.75046         0.057668     -0.044947      0.132280
     23.55700     11.91001      4.75118         0.001843      0.048794      0.127314
     25.01324     14.42598      4.75614        -0.057628     -0.019663      0.114575
      2.93687      1.69161      4.73254         0.014191      0.038879      0.183735
      8.84507      1.69619      4.73182        -0.000855      0.019260      0.181682
      5.89724      6.80919      4.73358        -0.020626     -0.037804      0.180133
     14.72701      1.59108      4.76880        -0.016656     -0.008900      0.109622
      8.74780     11.94755      4.76337        -0.028363     -0.008126      0.126850
     20.70663     11.94551      4.75662         0.013076      0.001975      0.151091
      7.34972      4.23676      4.82450        -0.024096     -0.008178      0.096655
      5.89598      1.72680      4.81835        -0.005345      0.054522      0.088508
     11.79239      1.62209      4.76245        -0.009686     -0.006915      0.120239
      7.30190      9.39230      4.76696        -0.001119      0.019252      0.101689
     22.14624      9.38714      4.76845         0.030540      0.027200      0.099592
     17.65114      1.62183      4.76368         0.002718     -0.016836      0.117900
     19.20847     14.46543      4.76904         0.024565      0.022831      0.095481
     10.23652     14.47275      4.76474        -0.023631      0.000133      0.113213
      4.44859      4.23292      4.81556         0.018634     -0.015755      0.090229
      9.01765      5.19975      6.91279         0.003367     -0.003054     -0.065435
     11.86747      4.93620      6.91723        -0.005538     -0.026612     -0.003934
     10.24620      7.79214      6.89468        -0.027101      0.037089     -0.063884
     13.09388     12.74247      6.88999         0.048087      0.098868     -0.018572
     16.35662     12.72412      6.89096        -0.001281      0.066341     -0.089119
     14.73383     15.11307      6.90205        -0.022766     -0.077180     -0.027059
     17.58471      4.95545      6.89509         0.073407      0.001124     -0.038948
     19.22334      7.76811      6.88750         0.007783      0.023392     -0.054499
     20.45978      5.17713      6.89637        -0.014528     -0.008844     -0.080019
     11.62509     10.30621      6.89686        -0.018314     -0.070923      0.010636
     14.73121      4.92563      6.91660        -0.024342     -0.059780     -0.022060
     17.83680     10.28219      6.89430         0.002456     -0.030077      0.000571
     14.70724     10.18944      6.88581        -0.003105     -0.004139     -0.055345
     13.24500      7.55779      6.95132        -0.013714      0.121798     -0.231878
     16.20205      7.65916      6.87866         0.013238     -0.014062     -0.057853
     10.48562      6.07858      9.05119         0.123740     -0.038454      0.096266
     14.74488     13.40148      9.03632        -0.023839     -0.011945      0.047589
     19.00897      6.02664      9.03647        -0.067833      0.032337      0.083264
     13.32230      5.60980      9.17927        -0.045487      0.253607      0.066508
     11.63046      8.68158      9.10666        -0.003571      0.026519     -0.022272
     13.05620     11.11526      9.11094        -0.004514      0.009188     -0.036494
     16.16550      5.79218      9.09751        -0.070625     -0.028576      0.056088
     16.40862     11.08270      9.09684         0.023428     -0.020567     -0.002515
     17.83829      8.63916      9.10026        -0.002900     -0.021906     -0.026802
     14.71438      8.50087      9.11701         0.044321      0.090020      0.039924
     11.87686      6.93589     11.23300         0.069688     -0.204638     -0.154153
     17.61970      6.84700     11.22692         0.037278      0.015853     -0.055559
     14.76282     11.77548     11.21627        -0.016653      0.023325     -0.011182
     13.03493      9.51242     11.30598         0.081800     -0.012729      0.026244
     14.76659      6.67844     11.27492        -0.139894     -0.163120     -0.046840
     16.46509      9.47079     11.29653        -0.084635     -0.052591      0.017737
     13.30556      7.70033     13.37656        -0.008531     -0.027440      0.056956
     16.23731      7.65935     13.39254        -0.001648      0.037329     -0.000958
     14.77990     10.16388     13.37211         0.002829      0.020728      0.016743
     14.77121      8.48099     15.51515        -0.002768      0.034230     -0.048392
     14.61471      8.57209     18.07746         0.010926     -0.034632      0.080811
     14.58607      6.86651     20.19659         0.032038      0.002729     -0.037524
     13.19190      9.38920     20.24294        -0.009538      0.003897     -0.056542
     16.06811      9.40985     20.20697         0.015244     -0.020318     -0.018056
     14.66085     10.51106     22.31168         0.011075     -0.104039     -0.041859
     12.94330      7.54602     22.30029         0.043841      0.054843     -0.001761
     16.18990      7.62305     22.32155         0.125422     -0.197634      0.039559
     14.57749      5.23171     22.34932         0.236403     -0.013198      0.099725
     11.82511     10.17384     22.40856        -0.064648      0.028273      0.026480
     17.50732     10.16671     22.35582        -0.000129      0.019720      0.039323
     14.65047      8.51408     24.50302        -0.022469      0.041632     -0.094378
     13.26474     11.27359     24.51030         0.000445      0.019608      0.056970
     11.59147      8.36998     24.50599        -0.039972      0.013227      0.044507
     16.50379      5.78566     24.37733        -0.225935      0.256448      0.007674
     12.99843      5.91624     24.49691        -0.015183     -0.012347      0.009389
     16.09952     11.26481     24.49360         0.010761      0.010548      0.050660
     17.70444      8.37850     24.48501        -0.011732     -0.140172     -0.073502
     14.67603      3.60445     24.53694         0.050277      0.080126     -0.091358
     10.42381     10.97562     24.58835         0.052684     -0.028857     -0.092186
     18.93166     10.94643     24.53875        -0.002220     -0.001263     -0.027737
     16.16165      9.36176     26.71968         0.037249     -0.021951      0.062629
     13.22014      9.33989     26.72889        -0.049190      0.017458      0.062507
     14.70116     12.10426     26.69929         0.010450     -0.021388     -0.002727
     14.78518      6.74564     26.64456        -0.071674      0.046918      0.194039
     17.81765      6.69362     26.65541        -0.044590     -0.051530     -0.017250
     11.59426      6.71382     26.69813         0.004708      0.012719      0.048083
      8.95499     11.82709     26.70598         0.019013     -0.030527      0.110141
     11.83511     12.04509     26.72333        -0.028002      0.012878      0.049273
     14.71752      1.90046     26.67800        -0.021281      0.020837      0.082395
     10.19225      9.21349     26.71861        -0.024650      0.039427      0.022388
     20.42261     11.77910     26.68171        -0.017167     -0.021332      0.067259
     16.36135      4.23811     26.66723         0.026038     -0.027482      0.023969
     13.08522      4.27370     26.70529         0.005686     -0.073028      0.040178
     17.56649     12.02487     26.70700         0.004758      0.013880      0.018849
     19.18161      9.18531     26.67815         0.046773      0.066660      0.070379
     24.97860     12.76769     28.78999        -0.011733     -0.007668     -0.120019
      1.53566      2.51831     28.82907         0.030557      0.016862     -0.103875
     10.23632      2.52401     28.83280        -0.033278     -0.008334     -0.115610
      4.47381      7.59636     28.82992        -0.014357     -0.031511     -0.106627
      7.29082      7.59825     28.82816         0.006348     -0.016213     -0.102646
     23.54167     15.27159     28.77488         0.006704     -0.020469     -0.109910
      2.94820      0.08420     28.82992         0.024205      0.005640     -0.105439
      8.82052      0.08559     28.83003         0.006596     -0.011172     -0.103994
     22.08938     12.75158     28.77311        -0.005118      0.005124     -0.110284
      8.73885      5.04714     28.83358        -0.021040     -0.012790     -0.130664
      3.03060      5.04353     28.83251         0.013362     -0.011438     -0.126048
      5.88538      0.10890     28.83340        -0.000314      0.029547     -0.137928
     23.53099     10.18330     28.86469         0.052506      0.022778     -0.191729
     11.76548      0.00592     28.86107        -0.000764     -0.021586     -0.179131
     17.66557      0.01387     28.86377        -0.028409      0.001055     -0.190187
      5.88312      5.07597     28.84511         0.014011     -0.037956     -0.136776
      7.34231      2.55938     28.84403        -0.031248      0.032592     -0.133483
      4.43183      2.56067     28.84060         0.024253      0.015772     -0.119997
     14.70713     10.23326     28.94979         0.007410      0.046119     -0.046171
     16.22487      7.61410     28.94243         0.044134     -0.005309     -0.121276
      8.70301     10.13241     28.90666        -0.050157      0.016390     -0.145089
     13.24107      7.59671     28.92554        -0.040001     -0.005595     -0.041360
     13.13312      2.48962     28.89441        -0.009610     -0.029234     -0.133627
     20.70697     10.11155     28.89038         0.006841      0.008878     -0.138987
     16.29750      2.49506     28.89300         0.021199     -0.042318     -0.116530
     10.29299     12.88036     28.90668        -0.011025      0.008803     -0.127329
     19.12506     12.86153     28.89533         0.049038      0.065255     -0.102084
     17.69194     10.20341     28.95261        -0.004680     -0.000843     -0.084774
     11.73375     10.20334     28.95992         0.009029     -0.000082     -0.089289
     14.73143      5.05800     28.94443         0.013191     -0.012525     -0.094163
     10.15833      7.56231     28.90582        -0.055636     -0.021107     -0.081966
     11.62666      5.02371     28.90120        -0.039397     -0.044361     -0.089445
     19.26624      7.54822     28.88451         0.070404     -0.006915     -0.080054
     17.81003      5.01685     28.87881         0.040447     -0.046705     -0.060230
     13.25053     12.91330     28.90775        -0.058866      0.049613     -0.109467
     16.18035     12.91278     28.90392         0.045099      0.043122     -0.115993
      1.47210      0.84841     31.20329        -0.012846     -0.002445      0.167755
      4.41626      0.84841     31.20329        -0.012902      0.067741      0.200567
      7.36041      0.84841     31.20329         0.007096      0.068492      0.210290
     10.30457      0.84841     31.20329         0.010389     -0.010017      0.163056
     13.24873      0.84841     31.20329         0.114416     -0.025139      0.141727
     16.19290      0.84841     31.20329        -0.125829     -0.014960      0.136517
      2.94408      3.39605     31.20329         0.051170     -0.039670      0.194836
      5.88824      3.39605     31.20329        -0.001774     -0.000718      0.216701
      8.83240      3.39605     31.20329        -0.056951     -0.039661      0.205936
     11.77656      3.39605     31.20329        -0.008384      0.000679      0.220160
     14.72072      3.39605     31.20329        -0.004654     -0.106231      0.105876
     17.66488      3.39605     31.20329         0.007678      0.024128      0.177761
      4.41607      5.94369     31.20329         0.053764     -0.024040      0.205288
      7.36023      5.94369     31.20329        -0.063594     -0.018207      0.202242
     10.30439      5.94369     31.20329        -0.040027     -0.015235      0.235571
     13.24855      5.94369     31.20329        -0.059709     -0.047975      0.161971
     16.19271      5.94369     31.20329         0.086904     -0.068535      0.178345
     19.13687      5.94369     31.20329         0.014324     -0.016612      0.164118
      5.88805      8.49134     31.20329        -0.000180      0.012421      0.164802
      8.83221      8.49134     31.20329        -0.023756     -0.012259      0.241678
     11.77637      8.49134     31.20329        -0.032954     -0.068651      0.120637
     14.72053      8.49134     31.20329        -0.014494     -0.011830      0.210713
     17.66469      8.49134     31.20329         0.084099     -0.044501      0.170966
     20.60885      8.49134     31.20329        -0.012981     -0.023532      0.181850
      7.36004     11.03898     31.20329         0.001652      0.124915      0.179870
     10.30420     11.03898     31.20329        -0.107424      0.066457      0.127750
     13.24836     11.03898     31.20329        -0.027501      0.091934      0.200850
     16.19252     11.03898     31.20329         0.009893      0.085390      0.169962
     19.13668     11.03898     31.20329         0.101062      0.055345      0.100549
     22.08084     11.03898     31.20329        -0.062476      0.118206      0.137120
      8.83202     13.58662     31.20329        -0.103289     -0.066357      0.190727
     11.77618     13.58662     31.20329        -0.000426      0.031005      0.249821
     14.72034     13.58662     31.20329         0.000555      0.055551      0.257479
     17.66450     13.58662     31.20329         0.001533      0.026312      0.219233
     20.60866     13.58662     31.20329         0.077334     -0.086033      0.129112
     23.55282     13.58662     31.20329        -0.021306      0.012636     -0.163069
      2.94415      1.69757     33.59462        -0.022982     -0.012076     -0.157477
      5.88831      1.69757     33.59462         0.000448      0.001222     -0.142093
      8.83247      1.69757     33.59462         0.019902     -0.012290     -0.160762
     11.77663      1.69757     33.59462        -0.023214      0.022714     -0.101680
     14.72079      1.69757     33.59462        -0.001766      0.001688     -0.111485
     17.66495      1.69757     33.59462         0.028037      0.027256     -0.101585
      4.41613      4.24522     33.59462         0.002404     -0.001182     -0.141690
      7.36029      4.24522     33.59462        -0.003152     -0.002430     -0.141700
     10.30445      4.24522     33.59462         0.034762      0.027820     -0.066122
     13.24861      4.24522     33.59462        -0.010049      0.034217     -0.020564
     16.19277      4.24522     33.59462         0.009022      0.031410     -0.021415
     19.13693      4.24522     33.59462        -0.031212      0.023833     -0.065382
      5.88812      6.79286     33.59462        -0.003441      0.026769     -0.155866
      8.83228      6.79286     33.59462         0.044832      0.014626     -0.065660
     11.77644      6.79286     33.59462         0.010218      0.006540     -0.004951
     14.72060      6.79286     33.59462        -0.000409      0.014094     -0.018698
     17.66476      6.79286     33.59462        -0.013464      0.009985     -0.008090
     20.60892      6.79286     33.59462        -0.037230      0.012522     -0.065916
      7.36010      9.34050     33.59462         0.012086     -0.035112     -0.100218
     10.30426      9.34050     33.59462         0.021922     -0.025954     -0.016302
     13.24842      9.34050     33.59462         0.010781     -0.007585     -0.018213
     16.19258      9.34050     33.59462        -0.013424     -0.007939     -0.017406
     19.13674      9.34050     33.59462        -0.023380     -0.027217     -0.018934
     22.08090      9.34050     33.59462        -0.008084     -0.037022     -0.100802
      8.83209     11.88814     33.59462        -0.000277     -0.000568     -0.107357
     11.77625     11.88814     33.59462         0.037309     -0.007841     -0.017905
     14.72041     11.88814     33.59462        -0.000644     -0.012483     -0.002904
     17.66457     11.88814     33.59462        -0.035303     -0.006741     -0.014547
     20.60873     11.88814     33.59462        -0.000302     -0.001959     -0.112191
     23.55289     11.88814     33.59462         0.004721     -0.007914     -0.150670
     10.30407     14.43578     33.59462         0.034073      0.005646     -0.101735
     13.24824     14.43578     33.59462         0.006651     -0.045807     -0.064864
     16.19240     14.43578     33.59462        -0.007528     -0.044719     -0.065093
     19.13655     14.43578     33.59462        -0.033104      0.008081     -0.101211
     22.08071     14.43578     33.59462        -0.010262      0.006866     -0.153142
     25.02488     14.43578     33.59462         0.012029     -0.001863     -0.151947
 -----------------------------------------------------------------------------------
    total drift:                                0.017973      0.018386     -0.102744


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -984.84490854 eV

  energy  without entropy=     -984.62753659  energy(sigma->0) =     -984.73622257
 


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


    POTLOK:  cpu time      7.7725: real time      7.7745


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


 stress matrix after NEB project (eV)
   -213.79068     -1.03584     -2.69449
     -1.03584   -215.92860      0.34880
     -2.69449      0.34880      1.15443
  FORCES: max atom, RMS     0.341864    0.139241
  FORCE total and by dimension    2.354782    0.257479
  Stress total and by dimension  303.891188  215.928596
     LOOP+:  cpu time  53731.0106: real time  53764.8667
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1135777. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      64524. kBytes
   fftplans  :     171024. kBytes
   grid      :      86317. kBytes
   one-center:        559. kBytes
   wavefun   :     783353. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    54238.191
                            User time (sec):    53363.480
                          System time (sec):      874.713
                         Elapsed time (sec):    54273.530
  
                   Maximum memory used (kb):     1693768.
                   Average memory used (kb):          N/A
  
                          Minor page faults:    123562931
                          Major page faults:           12
                 Voluntary context switches:       546136