
     Program PWSCF v.6.5 starts on  2Jun2020 at  7:56:45 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     Reading input from spinorbit-pbe.in

     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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         118      55     21                 1712      556     132
     Max         119      56     22                 1715      558     135
     Sum         475     223     85                 6855     2229     531
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.4200  a.u.
     unit-cell volume          =     102.1296 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBX PBC
                           (   1   4   3   4   0   0   0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.420000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for Pt read from file:
     /home/giannozz/q-e-mio/test-suite/..//pseudo/Pt.rel-pbe-n-rrkjus.UPF
     MD5 check sum: f07834d7355a34f183064d7fbd8bb555
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Pt            10.00    79.90000     Pt( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Pt  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    10  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     Dense  grid:     6855 G-vectors     FFT dimensions: (  27,  27,  27)

     Smooth grid:     2229 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >      14.98 MB

     Estimated total dynamical RAM >      59.91 MB

     Initial potential from superposition of free atoms

     starting charge    9.99986, renormalised to   10.00000
     Starting wfcs are   12 randomized atomic wfcs +    6 random wfcs

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.3

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

     Davidson diagonalization with overlap
     ethr =  4.81E-05,  avg # of iterations =  4.7

     total cpu time spent up to now is        0.8 secs

     total energy              =     -90.19796305 Ry
     estimated scf accuracy    <       0.00535069 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.35E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -90.19927100 Ry
     estimated scf accuracy    <       0.00118120 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.1 secs

     total energy              =     -90.19953152 Ry
     estimated scf accuracy    <       0.00002517 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.2 secs

     total energy              =     -90.19953384 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -90.19953391 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   289 PWs)   bands (ev):

     8.2960   8.2960  13.5966  13.5966  13.7927  13.7927  14.7990  14.7990
    16.2606  16.2606  16.4742  16.4742  35.7272  35.7272  36.4329  36.4329
    39.8426  39.8427

          k =-0.3750 0.3750-0.1250 (   290 PWs)   bands (ev):

    10.6559  10.6559  13.3655  13.3655  13.9147  13.9147  15.0783  15.0783
    16.1771  16.1771  18.0111  18.0111  30.1027  30.1027  34.9636  34.9636
    37.6877  37.6877

          k = 0.3750-0.3750 0.6250 (   280 PWs)   bands (ev):

    11.0214  11.0214  13.4239  13.4239  14.5864  14.5864  15.3862  15.3862
    17.9847  17.9847  19.8642  19.8642  24.1059  24.1059  34.5178  34.5178
    36.2256  36.2257

          k = 0.1250-0.1250 0.3750 (   293 PWs)   bands (ev):

     9.7170   9.7170  13.0633  13.0633  14.0943  14.0943  15.2808  15.2808
    15.9807  15.9807  17.0227  17.0227  33.4436  33.4436  36.9106  36.9106
    37.7517  37.7517

          k =-0.1250 0.6250 0.1250 (   287 PWs)   bands (ev):

    11.2767  11.2767  12.2069  12.2069  14.3792  14.3792  16.1370  16.1370
    17.3999  17.3999  18.1223  18.1223  30.2533  30.2533  33.6753  33.6753
    34.9544  34.9544

          k = 0.6250-0.1250 0.8750 (   282 PWs)   bands (ev):

    11.9825  11.9825  12.5342  12.5342  14.1077  14.1077  16.3369  16.3369
    18.0296  18.0296  23.2379  23.2379  25.0568  25.0568  29.1003  29.1003
    31.6888  31.6888

          k = 0.3750 0.1250 0.6250 (   283 PWs)   bands (ev):

    11.7866  11.7866  13.1459  13.1459  13.5182  13.5182  15.5898  15.5898
    17.2264  17.2264  19.9022  19.9022  27.1949  27.1949  32.3806  32.3806
    35.1062  35.1062

          k =-0.1250-0.8750 0.1250 (   282 PWs)   bands (ev):

    11.1476  11.1476  11.6008  11.6008  16.1696  16.1696  17.2491  17.2491
    18.3267  18.3267  20.7314  20.7314  26.8283  26.8283  29.6252  29.6252
    31.4589  31.4589

          k =-0.3750 0.3750 0.3750 (   281 PWs)   bands (ev):

    10.5172  10.5172  13.6300  13.6300  14.6858  14.6858  15.2557  15.2557
    17.2438  17.2438  17.8039  17.8039  26.6563  26.6563  34.8524  34.8524
    38.5364  38.5364

          k = 0.3750-0.3750 1.1250 (   280 PWs)   bands (ev):

    11.9606  11.9606  13.0363  13.0363  14.1267  14.1267  15.5431  15.5431
    17.4176  17.4176  21.8636  21.8636  25.0703  25.0703  30.3034  30.3034
    36.1570  36.1570

     the Fermi energy is    18.0254 ev

!    total energy              =     -90.19953391 Ry
     estimated scf accuracy    <          2.2E-10 Ry
     smearing contrib. (-TS)   =      -0.00210439 Ry
     internal energy E=F+TS    =     -90.19742952 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =      17.62738818 Ry
     hartree contribution      =       3.80841012 Ry
     xc contribution           =     -49.84263383 Ry
     ewald contribution        =     -61.79059399 Ry

     convergence has been achieved in   6 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      135.64
   0.00092204   0.00000000  -0.00000000          135.64        0.00       -0.00
   0.00000000   0.00092204   0.00000000            0.00      135.64        0.00
  -0.00000000   0.00000000   0.00092204           -0.00        0.00      135.64


     Writing output data file ./pwscf.save/
 
     init_run     :      0.11s CPU      0.16s WALL (       1 calls)
     electrons    :      0.96s CPU      1.02s WALL (       1 calls)
     stress       :      0.05s CPU      0.05s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.04s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.07s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.71s CPU      0.76s WALL (       7 calls)
     sum_band     :      0.17s CPU      0.18s WALL (       7 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       7 calls)
     newd         :      0.07s CPU      0.07s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     160 calls)
     cegterg      :      0.69s CPU      0.74s WALL (      70 calls)

     Called by *egterg:
     cdiaghg      :      0.18s CPU      0.20s WALL (     279 calls)
     h_psi        :      0.46s CPU      0.50s WALL (     299 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     299 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     219 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.02s WALL (     299 calls)
     vloc_psi     :      0.44s CPU      0.47s WALL (     299 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     299 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     379 calls)
     fft          :      0.02s CPU      0.04s WALL (     161 calls)
     ffts         :      0.00s CPU      0.00s WALL (      56 calls)
     fftw         :      0.47s CPU      0.50s WALL (   16340 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      28 calls)
 
     Parallel routines
     fft_scatt_xy :      0.04s CPU      0.05s WALL (   16557 calls)
     fft_scatt_yz :      0.15s CPU      0.16s WALL (   16557 calls)
 
     PWSCF        :      1.42s CPU      1.53s WALL

 
   This run was terminated on:   7:56:46   2Jun2020            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
