
     Program PWSCF v.6.5 starts on  2Jun2020 at  7:56:36 

     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.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 PZ NOGX NOGC
                           (   1   1   0   0   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-pz-n-rrkjus.UPF
     MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
     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

     Check: negative core charge=   -0.000004

     Initial potential from superposition of free atoms

     starting charge    9.99989, 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 =  6.5

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

     Davidson diagonalization with overlap
     ethr =  6.04E-05,  avg # of iterations =  4.2

     total cpu time spent up to now is        0.8 secs

     total energy              =     -69.48939163 Ry
     estimated scf accuracy    <       0.00668769 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.69E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -69.49116672 Ry
     estimated scf accuracy    <       0.00167027 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.1 secs

     total energy              =     -69.49152675 Ry
     estimated scf accuracy    <       0.00001884 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-07,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.2 secs

     total energy              =     -69.49152945 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

     7.8772   7.8772  13.2292  13.2292  13.4264  13.4264  14.4376  14.4376
    15.9224  15.9224  16.1362  16.1362  35.3889  35.3889  36.0586  36.0586
    39.4166  39.4166

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

    10.2485  10.2485  12.9954  12.9954  13.5532  13.5532  14.7279  14.7279
    15.8285  15.8285  17.6679  17.6679  29.6954  29.6954  34.5991  34.5991
    37.2964  37.2964

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

    10.6354  10.6354  13.0658  13.0658  14.2338  14.2338  15.0192  15.0192
    17.6452  17.6452  19.5046  19.5046  23.6874  23.6874  34.1690  34.1690
    35.7960  35.7961

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

     9.3017   9.3017  12.6960  12.6960  13.7327  13.7327  14.9243  14.9243
    15.6316  15.6316  16.6860  16.6860  33.0450  33.0450  36.5818  36.5819
    37.3442  37.3442

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

    10.8908  10.8908  11.8399  11.8399  14.0057  14.0057  15.7860  15.7860
    17.0478  17.0478  17.7783  17.7783  29.8172  29.8172  33.2623  33.2623
    34.5894  34.5895

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

    11.6205  11.6205  12.1714  12.1714  13.7381  13.7381  15.9944  15.9944
    17.6842  17.6842  22.8386  22.8386  24.6335  24.6335  28.6991  28.6991
    31.3279  31.3279

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

    11.4017  11.4017  12.7865  12.7865  13.1476  13.1476  15.2398  15.2398
    16.8797  16.8797  19.5402  19.5402  26.7746  26.7746  31.9766  31.9766
    34.7572  34.7572

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

    10.7843  10.7843  11.2349  11.2349  15.8006  15.8006  16.9108  16.9108
    17.9869  17.9869  20.3557  20.3557  26.3674  26.3674  29.2335  29.2335
    31.0472  31.0472

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

    10.1224  10.1224  13.2696  13.2696  14.3339  14.3339  14.8704  14.8704
    16.8997  16.8997  17.4674  17.4674  26.2483  26.2483  34.5190  34.5190
    38.0606  38.0607

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

    11.5839  11.5839  12.6789  12.6789  13.7603  13.7603  15.1964  15.1964
    17.0718  17.0718  21.4664  21.4664  24.6727  24.6727  29.9116  29.9116
    35.7351  35.7351

     the Fermi energy is    17.6821 ev

!    total energy              =     -69.49152952 Ry
     estimated scf accuracy    <          2.5E-09 Ry
     smearing contrib. (-TS)   =      -0.00212133 Ry
     internal energy E=F+TS    =     -69.48940819 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =      17.06706281 Ry
     hartree contribution      =       3.77085584 Ry
     xc contribution           =     -28.53673285 Ry
     ewald contribution        =     -61.79059399 Ry

     convergence has been achieved in   5 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -22.21
  -0.00015097   0.00000000   0.00000000          -22.21        0.00        0.00
   0.00000000  -0.00015097  -0.00000000            0.00      -22.21       -0.00
   0.00000000  -0.00000000  -0.00015097            0.00       -0.00      -22.21


     Writing output data file ./pwscf.save/
 
     init_run     :      0.13s CPU      0.15s WALL (       1 calls)
     electrons    :      0.85s CPU      0.89s WALL (       1 calls)
     stress       :      0.04s CPU      0.04s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s 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      :      0.65s CPU      0.68s WALL (       6 calls)
     sum_band     :      0.14s CPU      0.16s WALL (       6 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       6 calls)
     newd         :      0.06s CPU      0.06s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     140 calls)
     cegterg      :      0.63s CPU      0.66s WALL (      60 calls)

     Called by *egterg:
     cdiaghg      :      0.17s CPU      0.18s WALL (     243 calls)
     h_psi        :      0.43s CPU      0.44s WALL (     263 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     263 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     193 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     263 calls)
     vloc_psi     :      0.40s CPU      0.42s WALL (     263 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     263 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     333 calls)
     fft          :      0.02s CPU      0.03s WALL (      87 calls)
     ffts         :      0.00s CPU      0.00s WALL (      48 calls)
     fftw         :      0.42s CPU      0.44s WALL (   14528 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      24 calls)
 
     Parallel routines
     fft_scatt_xy :      0.04s CPU      0.04s WALL (   14663 calls)
     fft_scatt_yz :      0.13s CPU      0.14s WALL (   14663 calls)
 
     PWSCF        :      1.32s CPU      1.38s WALL

 
   This run was terminated on:   7:56:37   2Jun2020            

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