quantum-espresso/test-suite/pw_spinorbit/benchmark.out.SVN.inp=spinorbit.in

     Program PWSCF v.6.1 (svn rev. 13369) starts on  2Mar2017 at 23:56:13 

     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

     Serial multi-threaded version, running on    4 processor cores
     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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  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/fs395/scratch/QE/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
     MD5 check sum: 4baafe8ec1942611396c7a5466f52249
     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 >      15.83MB

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99989, renormalised to   10.00000
     Starting wfc are   12 randomized atomic wfcs +    6 random wfc

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    11.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.9

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

     Davidson diagonalization with overlap
     ethr =  6.30E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        2.1 secs

     total energy              =     -69.48938193 Ry
     Harris-Foulkes estimate   =     -69.49382717 Ry
     estimated scf accuracy    <       0.00670259 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.70E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -69.49113570 Ry
     Harris-Foulkes estimate   =     -69.49216790 Ry
     estimated scf accuracy    <       0.00173999 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is        3.0 secs

     total energy              =     -69.49152613 Ry
     Harris-Foulkes estimate   =     -69.49152600 Ry
     estimated scf accuracy    <       0.00002105 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

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

     7.8772   7.8772  13.2296  13.2296  13.4269  13.4269  14.4379  14.4379
    15.9230  15.9230  16.1367  16.1367  35.3888  35.3888  36.0586  36.0586
    39.4166  39.4168

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

    10.2486  10.2486  12.9957  12.9957  13.5536  13.5536  14.7284  14.7284
    15.8290  15.8290  17.6684  17.6684  29.6955  29.6955  34.5992  34.5992
    37.2963  37.2964

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

    10.6355  10.6355  13.0663  13.0663  14.2342  14.2342  15.0194  15.0194
    17.6458  17.6458  19.5050  19.5050  23.6877  23.6877  34.1690  34.1691
    35.7959  35.7959

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

     9.3017   9.3017  12.6963  12.6963  13.7331  13.7331  14.9248  14.9248
    15.6321  15.6321  16.6866  16.6866  33.0451  33.0451  36.5818  36.5819
    37.3442  37.3443

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

    10.8909  10.8909  11.8402  11.8402  14.0060  14.0060  15.7865  15.7865
    17.0483  17.0483  17.7788  17.7788  29.8173  29.8173  33.2624  33.2625
    34.5896  34.5896

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

    11.6208  11.6208  12.1717  12.1717  13.7383  13.7383  15.9949  15.9949
    17.6847  17.6847  22.8389  22.8389  24.6337  24.6337  28.6993  28.6993
    31.3281  31.3281

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

    11.4019  11.4019  12.7869  12.7869  13.1478  13.1478  15.2403  15.2403
    16.8802  16.8802  19.5406  19.5406  26.7748  26.7748  31.9767  31.9767
    34.7573  34.7573

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

    10.7846  10.7846  11.2352  11.2352  15.8008  15.8008  16.9114  16.9114
    17.9874  17.9874  20.3559  20.3559  26.3675  26.3675  29.2337  29.2337
    31.0473  31.0473

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

    10.1225  10.1225  13.2701  13.2701  14.3343  14.3343  14.8705  14.8705
    16.9003  16.9003  17.4680  17.4680  26.2485  26.2485  34.5189  34.5189
    38.0606  38.0607

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

    11.5841  11.5841  12.6793  12.6793  13.7605  13.7605  15.1969  15.1969
    17.0723  17.0723  21.4666  21.4666  24.6729  24.6729  29.9118  29.9118
    35.7352  35.7354

     the Fermi energy is    17.6826 ev

!    total energy              =     -69.49152948 Ry
     Harris-Foulkes estimate   =     -69.49152949 Ry
     estimated scf accuracy    <       0.00000005 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      17.06723634 Ry
     hartree contribution      =       3.77048098 Ry
     xc contribution           =     -28.53653129 Ry
     ewald contribution        =     -61.79059399 Ry
     smearing contrib. (-TS)   =      -0.00212152 Ry

     convergence has been achieved in   4 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -23.43
  -0.00015930  -0.00000000   0.00000000        -23.43     -0.00      0.00
  -0.00000000  -0.00015930   0.00000000         -0.00    -23.43      0.00
   0.00000000  -0.00000000  -0.00015930          0.00     -0.00    -23.43


     Writing output data file pwscf.save

     init_run     :      1.11s CPU      0.92s WALL (       1 calls)
     electrons    :      4.51s CPU      2.48s WALL (       1 calls)
     stress       :      0.88s CPU      0.27s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.16s CPU      0.12s WALL (       1 calls)
     potinit      :      0.02s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.92s CPU      1.71s WALL (       5 calls)
     sum_band     :      1.97s CPU      0.55s WALL (       5 calls)
     v_of_rho     :      0.03s CPU      0.01s WALL (       5 calls)
     newd         :      0.71s CPU      0.23s WALL (       5 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.02s WALL (     120 calls)
     cegterg      :      1.70s CPU      1.65s WALL (      50 calls)

     Called by sum_band:
     sum_band:bec :      0.14s CPU      0.04s WALL (      50 calls)
     addusdens    :      0.67s CPU      0.21s WALL (       5 calls)

     Called by *egterg:
     h_psi        :      1.32s CPU      1.27s WALL (     195 calls)
     s_psi        :      0.07s CPU      0.07s WALL (     195 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     135 calls)
     cdiaghg      :      0.13s CPU      0.13s WALL (     175 calls)

     Called by h_psi:
     h_psi:pot    :      1.32s CPU      1.26s WALL (     195 calls)
     h_psi:calbec :      0.06s CPU      0.06s WALL (     195 calls)
     vloc_psi     :      1.18s CPU      1.13s WALL (     195 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (     195 calls)

     General routines
     calbec       :      0.17s CPU      0.09s WALL (     255 calls)
     fft          :      0.10s CPU      0.05s WALL (     121 calls)
     ffts         :      0.01s CPU      0.01s WALL (      40 calls)
     fftw         :      1.76s CPU      1.15s WALL (   11744 calls)
     interpolate  :      0.04s CPU      0.02s WALL (      40 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)


     PWSCF        :     6.61s CPU         3.81s WALL


   This run was terminated on:  23:56:17   2Mar2017            

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