Program PWSCF v.5.2.0 starts on 20Jun2016 at 12:34:23 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      16 processor cores
     Number of MPI processes:                16
     Threads/MPI process:                     1
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file P.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     -------------------------------------
     Parameters for Dispersion Correction:
     -------------------------------------
       atom      VdW radius       C_6     

        P          3.222        271.980

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

     Found symmetry operation: I + ( -0.5000  0.0000 -0.5000)
     This is a supercell, fractional translations are disabled
     EXX: setup a grid of 8000 q-points centered on each k-point
     (k+q)-points:
   0.0000000   0.0000000   0.0000000      1    1
   0.0000000   0.0000000   0.0157619      2    1
   0.0000000   0.0000000   0.0315239      3    1
   0.0000000   0.0000000   0.0472858      4    1
   0.0000000   0.0000000   0.0630477      5    1
   0.0000000   0.0000000   0.0788097      6    1
   0.0000000   0.0000000   0.0945716      7    1
   0.0000000   0.0000000   0.1103335      8    1
   0.0000000   0.0000000   0.1260955      9    1
   0.0000000   0.0000000   0.1418574     10    1
   0.0000000   0.0000000  -0.1576193     11    1
   0.0000000   0.0000000  -0.1418574     10   -1
   0.0000000   0.0000000  -0.1260955      9   -1
   0.0000000   0.0000000  -0.1103335      8   -1
   0.0000000   0.0000000  -0.0945716      7   -1
   0.0000000   0.0000000  -0.0788097      6   -1
   0.0000000   0.0000000  -0.0630477      5   -1
   0.0000000   0.0000000  -0.0472858      4   -1
   0.0000000   0.0000000  -0.0315239      3   -1
   0.0000000   0.0000000  -0.0157619      2   -1
   0.0000000   0.0377843   0.0000000     12    1
   0.0000000   0.0377843   0.0157619     13    1
   0.0000000   0.0377843   0.0315239     14    1
   0.0000000   0.0377843   0.0472858     15    1
   0.0000000   0.0377843   0.0630477     16    1
   0.0000000   0.0377843   0.0788097     17    1
   0.0000000   0.0377843   0.0945716     18    1
   0.0000000   0.0377843   0.1103335     19    1
   0.0000000   0.0377843   0.1260955     20    1
   0.0000000   0.0377843   0.1418574     21    1
   0.0000000   0.0377843  -0.1576193     22    1
   0.0000000   0.0377843  -0.1418574     **    1
   0.0000000   0.0377843  -0.1260955     **    1
   0.0000000   0.0377843  -0.1103335     **    1
   0.0000000   0.0377843  -0.0945716     **    1
   0.0000000   0.0377843  -0.0788097     **    1
   0.0000000   0.0377843  -0.0630477     **    1
   0.0000000   0.0377843  -0.0472858     **    1
   0.0000000   0.0377843  -0.0315239     **    1
   0.0000000   0.0377843  -0.0157619     **    1
   0.0000000   0.0755687   0.0000000     23    1
   0.0000000   0.0755687   0.0157619     24    1
   0.0000000   0.0755687   0.0315239     25    1
   0.0000000   0.0755687   0.0472858     26    1
   0.0000000   0.0755687   0.0630477     27    1
   0.0000000   0.0755687   0.0788097     28    1
   0.0000000   0.0755687   0.0945716     29    1
   0.0000000   0.0755687   0.1103335     30    1
   0.0000000   0.0755687   0.1260955     31    1
   0.0000000   0.0755687   0.1418574     32    1
   0.0000000   0.0755687  -0.1576193     33    1
   0.0000000   0.0755687  -0.1418574     **    1
   0.0000000   0.0755687  -0.1260955     **    1
   0.0000000   0.0755687  -0.1103335     **    1
   0.0000000   0.0755687  -0.0945716     **    1
   0.0000000   0.0755687  -0.0788097     **    1
   0.0000000   0.0755687  -0.0630477     **    1
   0.0000000   0.0755687  -0.0472858     **    1
   0.0000000   0.0755687  -0.0315239     **    1
   0.0000000   0.0755687  -0.0157619     **    1
   0.0000000   0.1133530   0.0000000     34    1
   0.0000000   0.1133530   0.0157619     35    1
   0.0000000   0.1133530   0.0315239     36    1
   0.0000000   0.1133530   0.0472858     37    1
   0.0000000   0.1133530   0.0630477     38    1
   0.0000000   0.1133530   0.0788097     39    1
   0.0000000   0.1133530   0.0945716     40    1
   0.0000000   0.1133530   0.1103335     41    1
   0.0000000   0.1133530   0.1260955     42    1
   0.0000000   0.1133530   0.1418574     43    1
   0.0000000   0.1133530  -0.1576193     44    1
   0.0000000   0.1133530  -0.1418574     **    1
   0.0000000   0.1133530  -0.1260955     **    1
   0.0000000   0.1133530  -0.1103335     **    1
   0.0000000   0.1133530  -0.0945716     **    1
   0.0000000   0.1133530  -0.0788097     **    1
   0.0000000   0.1133530  -0.0630477     **    1
   0.0000000   0.1133530  -0.0472858     **    1
   0.0000000   0.1133530  -0.0315239     **    1
   0.0000000   0.1133530  -0.0157619     **    1
   0.0000000   0.1511373   0.0000000     45    1
   0.0000000   0.1511373   0.0157619     46    1
   0.0000000   0.1511373   0.0315239     47    1
   0.0000000   0.1511373   0.0472858     48    1
   0.0000000   0.1511373   0.0630477     49    1
   0.0000000   0.1511373   0.0788097     50    1
   0.0000000   0.1511373   0.0945716     51    1
   0.0000000   0.1511373   0.1103335     52    1
   0.0000000   0.1511373   0.1260955     53    1
   0.0000000   0.1511373   0.1418574     54    1
   0.0000000   0.1511373  -0.1576193     55    1
   0.0000000   0.1511373  -0.1418574     **    1
   0.0000000   0.1511373  -0.1260955     **    1
   0.0000000   0.1511373  -0.1103335     **    1
   0.0000000   0.1511373  -0.0945716     **    1
   0.0000000   0.1511373  -0.0788097     **    1
   0.0000000   0.1511373  -0.0630477     **    1
   0.0000000   0.1511373  -0.0472858     **    1
   0.0000000   0.1511373  -0.0315239     **    1
   0.0000000   0.1511373  -0.0157619     **    1
   0.0000000   0.1889216   0.0000000     56    1
   0.0000000   0.1889216   0.0157619     57    1
   0.0000000   0.1889216   0.0315239     58    1
   0.0000000   0.1889216   0.0472858     59    1
   0.0000000   0.1889216   0.0630477     60    1
   0.0000000   0.1889216   0.0788097     61    1
   0.0000000   0.1889216   0.0945716     62    1
   0.0000000   0.1889216   0.1103335     63    1
   0.0000000   0.1889216   0.1260955     64    1
   0.0000000   0.1889216   0.1418574     65    1
   0.0000000   0.1889216  -0.1576193     66    1
   0.0000000   0.1889216  -0.1418574     **    1
   0.0000000   0.1889216  -0.1260955     **    1
   0.0000000   0.1889216  -0.1103335     **    1
   0.0000000   0.1889216  -0.0945716     **    1
   0.0000000   0.1889216  -0.0788097     **    1
   0.0000000   0.1889216  -0.0630477     **    1
   0.0000000   0.1889216  -0.0472858     **    1
   0.0000000   0.1889216  -0.0315239     **    1
   0.0000000   0.1889216  -0.0157619     **    1
   0.0000000   0.2267060   0.0000000     67    1
   0.0000000   0.2267060   0.0157619     68    1
   0.0000000   0.2267060   0.0315239     69    1
   0.0000000   0.2267060   0.0472858     70    1
   0.0000000   0.2267060   0.0630477     71    1
   0.0000000   0.2267060   0.0788097     72    1
   0.0000000   0.2267060   0.0945716     73    1
   0.0000000   0.2267060   0.1103335     74    1
   0.0000000   0.2267060   0.1260955     75    1
   0.0000000   0.2267060   0.1418574     76    1
   0.0000000   0.2267060  -0.1576193     77    1
   0.0000000   0.2267060  -0.1418574     **    1
   0.0000000   0.2267060  -0.1260955     **    1
   0.0000000   0.2267060  -0.1103335     **    1
   0.0000000   0.2267060  -0.0945716     **    1
   0.0000000   0.2267060  -0.0788097     **    1
   0.0000000   0.2267060  -0.0630477     **    1
   0.0000000   0.2267060  -0.0472858     **    1
   0.0000000   0.2267060  -0.0315239     **    1
   0.0000000   0.2267060  -0.0157619     **    1
   0.0000000   0.2644903   0.0000000     78    1
   0.0000000   0.2644903   0.0157619     79    1
   0.0000000   0.2644903   0.0315239     80    1
   0.0000000   0.2644903   0.0472858     81    1
   0.0000000   0.2644903   0.0630477     82    1
   0.0000000   0.2644903   0.0788097     83    1
   0.0000000   0.2644903   0.0945716     84    1
   0.0000000   0.2644903   0.1103335     85    1
   0.0000000   0.2644903   0.1260955     86    1
   0.0000000   0.2644903   0.1418574     87    1
   0.0000000   0.2644903  -0.1576193     88    1
   0.0000000   0.2644903  -0.1418574     **    1
   0.0000000   0.2644903  -0.1260955     **    1
   0.0000000   0.2644903  -0.1103335     **    1
   0.0000000   0.2644903  -0.0945716     **    1
   0.0000000   0.2644903  -0.0788097     **    1
   0.0000000   0.2644903  -0.0630477     **    1
   0.0000000   0.2644903  -0.0472858     **    1
   0.0000000   0.2644903  -0.0315239     **    1
   0.0000000   0.2644903  -0.0157619     **    1
   0.0000000   0.3022746   0.0000000     89    1
   0.0000000   0.3022746   0.0157619     90    1
   0.0000000   0.3022746   0.0315239     91    1
   0.0000000   0.3022746   0.0472858     92    1
   0.0000000   0.3022746   0.0630477     93    1
   0.0000000   0.3022746   0.0788097     94    1
   0.0000000   0.3022746   0.0945716     95    1
   0.0000000   0.3022746   0.1103335     96    1
   0.0000000   0.3022746   0.1260955     97    1
   0.0000000   0.3022746   0.1418574     98    1
   0.0000000   0.3022746  -0.1576193     99    1
   0.0000000   0.3022746  -0.1418574     **    1
   0.0000000   0.3022746  -0.1260955     **    1
   0.0000000   0.3022746  -0.1103335     **    1
   0.0000000   0.3022746  -0.0945716     **    1
   0.0000000   0.3022746  -0.0788097     **    1
   0.0000000   0.3022746  -0.0630477     **    1
   0.0000000   0.3022746  -0.0472858     **    1
   0.0000000   0.3022746  -0.0315239     **    1
   0.0000000   0.3022746  -0.0157619     **    1
   0.0000000   0.3400589   0.0000000     **    1
   0.0000000   0.3400589   0.0157619     **    1
   0.0000000   0.3400589   0.0315239     **    1
   0.0000000   0.3400589   0.0472858     **    1
   0.0000000   0.3400589   0.0630477     **    1
   0.0000000   0.3400589   0.0788097     **    1
   0.0000000   0.3400589   0.0945716     **    1
   0.0000000   0.3400589   0.1103335     **    1
   0.0000000   0.3400589   0.1260955     **    1
   0.0000000   0.3400589   0.1418574     **    1
   0.0000000   0.3400589  -0.1576193     **    1
   0.0000000   0.3400589  -0.1418574     **    1
   0.0000000   0.3400589  -0.1260955     **    1
   0.0000000   0.3400589  -0.1103335     **    1
   0.0000000   0.3400589  -0.0945716     **    1
   0.0000000   0.3400589  -0.0788097     **    1
   0.0000000   0.3400589  -0.0630477     **    1
   0.0000000   0.3400589  -0.0472858     **    1
   0.0000000   0.3400589  -0.0315239     **    1
   0.0000000   0.3400589  -0.0157619     **    1
   0.0000000  -0.3778433   0.0000000     **    1
   0.0000000  -0.3778433   0.0157619     **    1
   0.0000000  -0.3778433   0.0315239     **    1
   0.0000000  -0.3778433   0.0472858     **    1
   0.0000000  -0.3778433   0.0630477     **    1
   0.0000000  -0.3778433   0.0788097     **    1
   0.0000000  -0.3778433   0.0945716     **    1
   0.0000000  -0.3778433   0.1103335     **    1
   0.0000000  -0.3778433   0.1260955     **    1
   0.0000000  -0.3778433   0.1418574     **    1
   0.0000000  -0.3778433  -0.1576193     **    1
   0.0000000   0.3778433  -0.1418574     **   -1
   0.0000000   0.3778433  -0.1260955     **   -1
   0.0000000   0.3778433  -0.1103335     **   -1
   0.0000000   0.3778433  -0.0945716     **   -1
   0.0000000   0.3778433  -0.0788097     **   -1
   0.0000000   0.3778433  -0.0630477     **   -1
   0.0000000   0.3778433  -0.0472858     **   -1
   0.0000000   0.3778433  -0.0315239     **   -1
   0.0000000   0.3778433  -0.0157619     **   -1
   0.0000000  -0.3400589   0.0000000     **   -1
   0.0000000  -0.3400589   0.0157619     **   -1
   0.0000000  -0.3400589   0.0315239     **   -1
   0.0000000  -0.3400589   0.0472858     **   -1
   0.0000000  -0.3400589   0.0630477     **   -1
   0.0000000  -0.3400589   0.0788097     **   -1
   0.0000000  -0.3400589   0.0945716     **   -1
   0.0000000  -0.3400589   0.1103335     **   -1
   0.0000000  -0.3400589   0.1260955     **   -1
   0.0000000  -0.3400589   0.1418574     **   -1
   0.0000000  -0.3400589   0.1576193     **   -1
   0.0000000  -0.3400589  -0.1418574     **   -1
   0.0000000  -0.3400589  -0.1260955     **   -1
   0.0000000  -0.3400589  -0.1103335     **   -1
   0.0000000  -0.3400589  -0.0945716     **   -1
   0.0000000  -0.3400589  -0.0788097     **   -1
   0.0000000  -0.3400589  -0.0630477     **   -1
   0.0000000  -0.3400589  -0.0472858     **   -1
   0.0000000  -0.3400589  -0.0315239     **   -1
   0.0000000  -0.3400589  -0.0157619     **   -1
   0.0000000  -0.3022746   0.0000000     89   -1
   0.0000000  -0.3022746   0.0157619     **   -1
   0.0000000  -0.3022746   0.0315239     **   -1
   0.0000000  -0.3022746   0.0472858     **   -1
   0.0000000  -0.3022746   0.0630477     **   -1
   0.0000000  -0.3022746   0.0788097     **   -1
   0.0000000  -0.3022746   0.0945716     **   -1
   0.0000000  -0.3022746   0.1103335     **   -1
   0.0000000  -0.3022746   0.1260955     **   -1
   0.0000000  -0.3022746   0.1418574     **   -1
   0.0000000  -0.3022746   0.1576193     99   -1
   0.0000000  -0.3022746  -0.1418574     98   -1
   0.0000000  -0.3022746  -0.1260955     97   -1
   0.0000000  -0.3022746  -0.1103335     96   -1
   0.0000000  -0.3022746  -0.0945716     95   -1
   0.0000000  -0.3022746  -0.0788097     94   -1
   0.0000000  -0.3022746  -0.0630477     93   -1
   0.0000000  -0.3022746  -0.0472858     92   -1
   0.0000000  -0.3022746  -0.0315239     91   -1
   0.0000000  -0.3022746  -0.0157619     90   -1
   0.0000000  -0.2644903   0.0000000     78   -1
   0.0000000  -0.2644903   0.0157619     **   -1
   0.0000000  -0.2644903   0.0315239     **   -1
   0.0000000  -0.2644903   0.0472858     **   -1
   0.0000000  -0.2644903   0.0630477     **   -1
   0.0000000  -0.2644903   0.0788097     **   -1
   0.0000000  -0.2644903   0.0945716     **   -1
   0.0000000  -0.2644903   0.1103335     **   -1
   0.0000000  -0.2644903   0.1260955     **   -1
   0.0000000  -0.2644903   0.1418574     **   -1
   0.0000000  -0.2644903   0.1576193     88   -1
   0.0000000  -0.2644903  -0.1418574     87   -1
   0.0000000  -0.2644903  -0.1260955     86   -1
   0.0000000  -0.2644903  -0.1103335     85   -1
   0.0000000  -0.2644903  -0.0945716     84   -1
   0.0000000  -0.2644903  -0.0788097     83   -1
   0.0000000  -0.2644903  -0.0630477     82   -1
   0.0000000  -0.2644903  -0.0472858     81   -1
   0.0000000  -0.2644903  -0.0315239     80   -1
   0.0000000  -0.2644903  -0.0157619     79   -1
   0.0000000  -0.2267060   0.0000000     67   -1
   0.0000000  -0.2267060   0.0157619     **   -1
   0.0000000  -0.2267060   0.0315239     **   -1
   0.0000000  -0.2267060   0.0472858     **   -1
   0.0000000  -0.2267060   0.0630477     **   -1
   0.0000000  -0.2267060   0.0788097     **   -1
   0.0000000  -0.2267060   0.0945716     **   -1
   0.0000000  -0.2267060   0.1103335     **   -1
   0.0000000  -0.2267060   0.1260955     **   -1
   0.0000000  -0.2267060   0.1418574     **   -1
   0.0000000  -0.2267060   0.1576193     77   -1
   0.0000000  -0.2267060  -0.1418574     76   -1
   0.0000000  -0.2267060  -0.1260955     75   -1
   0.0000000  -0.2267060  -0.1103335     74   -1
   0.0000000  -0.2267060  -0.0945716     73   -1
   0.0000000  -0.2267060  -0.0788097     72   -1
   0.0000000  -0.2267060  -0.0630477     71   -1
   0.0000000  -0.2267060  -0.0472858     70   -1
   0.0000000  -0.2267060  -0.0315239     69   -1
   0.0000000  -0.2267060  -0.0157619     68   -1
   0.0000000  -0.1889216   0.0000000     56   -1
   0.0000000  -0.1889216   0.0157619     **   -1
   0.0000000  -0.1889216   0.0315239     **   -1
   0.0000000  -0.1889216   0.0472858     **   -1
   0.0000000  -0.1889216   0.0630477     **   -1
   0.0000000  -0.1889216   0.0788097     **   -1
   0.0000000  -0.1889216   0.0945716     **   -1
   0.0000000  -0.1889216   0.1103335     **   -1
   0.0000000  -0.1889216   0.1260955     **   -1
   0.0000000  -0.1889216   0.1418574     **   -1
   0.0000000  -0.1889216   0.1576193     66   -1
   0.0000000  -0.1889216  -0.1418574     65   -1
   0.0000000  -0.1889216  -0.1260955     64   -1
   0.0000000  -0.1889216  -0.1103335     63   -1
   0.0000000  -0.1889216  -0.0945716     62   -1
   0.0000000  -0.1889216  -0.0788097     61   -1
   0.0000000  -0.1889216  -0.0630477     60   -1
   0.0000000  -0.1889216  -0.0472858     59   -1
   0.0000000  -0.1889216  -0.0315239     58   -1
   0.0000000  -0.1889216  -0.0157619     57   -1
   0.0000000  -0.1511373   0.0000000     45   -1
   0.0000000  -0.1511373   0.0157619     **   -1
   0.0000000  -0.1511373   0.0315239     **   -1
   0.0000000  -0.1511373   0.0472858     **   -1
   0.0000000  -0.1511373   0.0630477     **   -1
   0.0000000  -0.1511373   0.0788097     **   -1
   0.0000000  -0.1511373   0.0945716     **   -1
   0.0000000  -0.1511373   0.1103335     **   -1
   0.0000000  -0.1511373   0.1260955     **   -1
   0.0000000  -0.1511373   0.1418574     **   -1
   0.0000000  -0.1511373   0.1576193     55   -1
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  -0.0500000  -0.2267060  -0.0788097     **   -1
  -0.0500000  -0.2267060  -0.0630477     **   -1
  -0.0500000  -0.2267060  -0.0472858     **   -1
  -0.0500000  -0.2267060  -0.0315239     **   -1
  -0.0500000  -0.2267060  -0.0157619     **   -1
  -0.0500000  -0.1889216   0.0000000     **   -1
  -0.0500000  -0.1889216   0.0157619     **    2
  -0.0500000  -0.1889216   0.0315239     **    2
  -0.0500000  -0.1889216   0.0472858     **    2
  -0.0500000  -0.1889216   0.0630477     **    2
  -0.0500000  -0.1889216   0.0788097     **    2
  -0.0500000  -0.1889216   0.0945716     **    2
  -0.0500000  -0.1889216   0.1103335     **    2
  -0.0500000  -0.1889216   0.1260955     **    2
  -0.0500000  -0.1889216   0.1418574     **    2
  -0.0500000  -0.1889216   0.1576193     **   -1
  -0.0500000  -0.1889216  -0.1418574     **   -1
  -0.0500000  -0.1889216  -0.1260955     **   -1
  -0.0500000  -0.1889216  -0.1103335     **   -1
  -0.0500000  -0.1889216  -0.0945716     **   -1
  -0.0500000  -0.1889216  -0.0788097     **   -1
  -0.0500000  -0.1889216  -0.0630477     **   -1
  -0.0500000  -0.1889216  -0.0472858     **   -1
  -0.0500000  -0.1889216  -0.0315239     **   -1
  -0.0500000  -0.1889216  -0.0157619     **   -1
  -0.0500000  -0.1511373   0.0000000     **   -1
  -0.0500000  -0.1511373   0.0157619     **    2
  -0.0500000  -0.1511373   0.0315239     **    2
  -0.0500000  -0.1511373   0.0472858     **    2
  -0.0500000  -0.1511373   0.0630477     **    2
  -0.0500000  -0.1511373   0.0788097     **    2
  -0.0500000  -0.1511373   0.0945716     **    2
  -0.0500000  -0.1511373   0.1103335     **    2
  -0.0500000  -0.1511373   0.1260955     **    2
  -0.0500000  -0.1511373   0.1418574     **    2
  -0.0500000  -0.1511373   0.1576193     **   -1
  -0.0500000  -0.1511373  -0.1418574     **   -1
  -0.0500000  -0.1511373  -0.1260955     **   -1
  -0.0500000  -0.1511373  -0.1103335     **   -1
  -0.0500000  -0.1511373  -0.0945716     **   -1
  -0.0500000  -0.1511373  -0.0788097     **   -1
  -0.0500000  -0.1511373  -0.0630477     **   -1
  -0.0500000  -0.1511373  -0.0472858     **   -1
  -0.0500000  -0.1511373  -0.0315239     **   -1
  -0.0500000  -0.1511373  -0.0157619     **   -1
  -0.0500000  -0.1133530   0.0000000     **   -1
  -0.0500000  -0.1133530   0.0157619     **    2
  -0.0500000  -0.1133530   0.0315239     **    2
  -0.0500000  -0.1133530   0.0472858     **    2
  -0.0500000  -0.1133530   0.0630477     **    2
  -0.0500000  -0.1133530   0.0788097     **    2
  -0.0500000  -0.1133530   0.0945716     **    2
  -0.0500000  -0.1133530   0.1103335     **    2
  -0.0500000  -0.1133530   0.1260955     **    2
  -0.0500000  -0.1133530   0.1418574     **    2
  -0.0500000  -0.1133530   0.1576193     **   -1
  -0.0500000  -0.1133530  -0.1418574     **   -1
  -0.0500000  -0.1133530  -0.1260955     **   -1
  -0.0500000  -0.1133530  -0.1103335     **   -1
  -0.0500000  -0.1133530  -0.0945716     **   -1
  -0.0500000  -0.1133530  -0.0788097     **   -1
  -0.0500000  -0.1133530  -0.0630477     **   -1
  -0.0500000  -0.1133530  -0.0472858     **   -1
  -0.0500000  -0.1133530  -0.0315239     **   -1
  -0.0500000  -0.1133530  -0.0157619     **   -1
  -0.0500000  -0.0755687   0.0000000     **   -1
  -0.0500000  -0.0755687   0.0157619     **    2
  -0.0500000  -0.0755687   0.0315239     **    2
  -0.0500000  -0.0755687   0.0472858     **    2
  -0.0500000  -0.0755687   0.0630477     **    2
  -0.0500000  -0.0755687   0.0788097     **    2
  -0.0500000  -0.0755687   0.0945716     **    2
  -0.0500000  -0.0755687   0.1103335     **    2
  -0.0500000  -0.0755687   0.1260955     **    2
  -0.0500000  -0.0755687   0.1418574     **    2
  -0.0500000  -0.0755687   0.1576193     **   -1
  -0.0500000  -0.0755687  -0.1418574     **   -1
  -0.0500000  -0.0755687  -0.1260955     **   -1
  -0.0500000  -0.0755687  -0.1103335     **   -1
  -0.0500000  -0.0755687  -0.0945716     **   -1
  -0.0500000  -0.0755687  -0.0788097     **   -1
  -0.0500000  -0.0755687  -0.0630477     **   -1
  -0.0500000  -0.0755687  -0.0472858     **   -1
  -0.0500000  -0.0755687  -0.0315239     **   -1
  -0.0500000  -0.0755687  -0.0157619     **   -1
  -0.0500000  -0.0377843   0.0000000     **   -1
  -0.0500000  -0.0377843   0.0157619     **    2
  -0.0500000  -0.0377843   0.0315239     **    2
  -0.0500000  -0.0377843   0.0472858     **    2
  -0.0500000  -0.0377843   0.0630477     **    2
  -0.0500000  -0.0377843   0.0788097     **    2
  -0.0500000  -0.0377843   0.0945716     **    2
  -0.0500000  -0.0377843   0.1103335     **    2
  -0.0500000  -0.0377843   0.1260955     **    2
  -0.0500000  -0.0377843   0.1418574     **    2
  -0.0500000  -0.0377843   0.1576193     **   -1
  -0.0500000  -0.0377843  -0.1418574     **   -1
  -0.0500000  -0.0377843  -0.1260955     **   -1
  -0.0500000  -0.0377843  -0.1103335     **   -1
  -0.0500000  -0.0377843  -0.0945716     **   -1
  -0.0500000  -0.0377843  -0.0788097     **   -1
  -0.0500000  -0.0377843  -0.0630477     **   -1
  -0.0500000  -0.0377843  -0.0472858     **   -1
  -0.0500000  -0.0377843  -0.0315239     **   -1
  -0.0500000  -0.0377843  -0.0157619     **   -1
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         102     102     29                 8668     8668    1307
     Max         103     103     30                 8675     8675    1311
     Sum        1643    1643    465               138725   138725   20939
 
     Generating pointlists ...
     new r_m :   0.2703 (alat units)  1.6906 (a.u.) for type    1


     bravais-lattice index     =            8
     lattice parameter (alat)  =       6.2550  a.u.
     unit-cell volume          =    1027.3083 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            1
     number of electrons       =        40.00
     number of Kohn-Sham states=           40
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     cutoff for Fock operator  =     400.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25

     celldm(1)=   6.255000  celldm(2)=   1.323300  celldm(3)=   3.172200
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.323300   0.000000 )  
               a(3) = (   0.000000   0.000000   3.172200 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.755687  0.000000 )  
               b(3) = (  0.000000  0.000000  0.315239 )  


     PseudoPot. # 1 for  P read from file:
     ./P.pbe-mt_fhi.UPF
     MD5 check sum: 7191c457fb61afa58d0f00d0e4a443c1
     Pseudo is Norm-conserving, Zval =  5.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  499 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        P              5.00    31.00000      P( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        P            0.100

      4 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           P   tau(   1) = (   0.0000000   0.1190970   0.3108756  )
         2           P   tau(   2) = (   0.0000000   1.2042030   2.8613244  )
         3           P   tau(   3) = (   0.0000000   0.7807470   1.2752244  )
         4           P   tau(   4) = (   0.0000000   0.5425530   1.8969756  )
         5           P   tau(   5) = (   0.5000000   0.1190970   1.8969756  )
         6           P   tau(   6) = (   0.5000000   1.2042030   1.2752244  )
         7           P   tau(   7) = (   0.5000000   0.7807470   2.8613244  )
         8           P   tau(   8) = (   0.5000000   0.5425530   0.3108756  )

     number of k points=  4444  gaussian smearing, width (Ry)=  0.0010

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:   138725 G-vectors     FFT dimensions: (  40,  54, 128)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.68 Mb     (    1112,   40)
        NL pseudopotentials             1.49 Mb     (    1112,   88)
        Each V/rho on FFT grid          0.53 Mb     (   17280,   2)
        Each G-vector array             0.07 Mb     (    8668)
        G-vector shells                 0.03 Mb     (    4275)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         2.71 Mb     (    1112,  160)
        Each subspace H/S matrix        0.10 Mb     (      80,   80)
        Each <psi_i|beta_j> matrix      0.05 Mb     (      88,   40)
        Arrays for rho mixing           2.11 Mb     (   17280,    8)

     Initial potential from superposition of free atoms

     starting charge   39.99909, renormalised to   40.00000
     Starting wfc are  128 randomized atomic wfcs

     total cpu time spent up to now is     3623.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.40E-04,  avg # of iterations =  2.2
 
     Magnetic moment per site:
     atom:    1    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    2    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    3    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    4    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    5    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    6    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    7    charge:    2.3594    magn:    0.1663    constr:    0.0000
     atom:    8    charge:    2.3594    magn:    0.1663    constr:    0.0000

     total cpu time spent up to now is     5573.0 secs

     iteration #  2     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.44E-04,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    2    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    3    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    4    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    5    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    6    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    7    charge:    2.3797    magn:    0.0326    constr:    0.0000
     atom:    8    charge:    2.3797    magn:    0.0326    constr:    0.0000

     total cpu time spent up to now is     6397.7 secs

     iteration #  3     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-04,  avg # of iterations =  1.3
 
     Magnetic moment per site:
     atom:    1    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    2    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    3    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    4    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    5    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    6    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    7    charge:    2.3735    magn:    0.0143    constr:    0.0000
     atom:    8    charge:    2.3735    magn:    0.0143    constr:    0.0000

     total cpu time spent up to now is     7245.0 secs

     iteration #  4     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.13E-06,  avg # of iterations =  5.9
 
     Magnetic moment per site:
     atom:    1    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    2    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    3    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    4    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    5    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    6    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    7    charge:    2.3696    magn:    0.0024    constr:    0.0000
     atom:    8    charge:    2.3696    magn:    0.0024    constr:    0.0000

     total cpu time spent up to now is     8540.7 secs

     iteration #  5     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.60E-07,  avg # of iterations =  1.6
 
     Magnetic moment per site:
     atom:    1    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    2    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    3    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    4    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    5    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    6    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    7    charge:    2.3686    magn:    0.0017    constr:    0.0000
     atom:    8    charge:    2.3686    magn:    0.0017    constr:    0.0000

     total cpu time spent up to now is     9420.7 secs

     iteration #  6     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.70E-08,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    2    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    3    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    4    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    5    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    6    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    7    charge:    2.3686    magn:    0.0005    constr:    0.0000
     atom:    8    charge:    2.3686    magn:    0.0005    constr:    0.0000

     total cpu time spent up to now is    10448.7 secs

     iteration #  7     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.40E-09,  avg # of iterations =  1.5
 
     Magnetic moment per site:
     atom:    1    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    3    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    4    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    5    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    6    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    7    charge:    2.3686    magn:    0.0001    constr:    0.0000
     atom:    8    charge:    2.3686    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is    11307.7 secs

     iteration #  8     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.98E-10,  avg # of iterations =  2.1
 
     Magnetic moment per site:
     atom:    1    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    3    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    4    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    5    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    6    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    7    charge:    2.3687    magn:    0.0001    constr:    0.0000
     atom:    8    charge:    2.3687    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is    12365.7 secs

     iteration #  9     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.96E-10,  avg # of iterations =  1.7
 
     Magnetic moment per site:
     atom:    1    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    6    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    7    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    8    charge:    2.3687    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is    13270.0 secs

     iteration # 10     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.28E-12,  avg # of iterations =  2.9
 
     Magnetic moment per site:
     atom:    1    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    6    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    7    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    8    charge:    2.3687    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is    14409.3 secs

     iteration # 11     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.94E-12,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    6    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    7    charge:    2.3687    magn:    0.0000    constr:    0.0000
     atom:    8    charge:    2.3687    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is    15442.0 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.8581 ev

     convergence has been achieved in  11 iterations