
     Program PWSCF v.6.4.1 starts on 20Sep2019 at 16:11: 8 

     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
     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= VDW-DF2
                           (   1   4  13   0   2   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          65      46     15                 2276     1235     259
     Max          67      47     16                 2279     1237     264
     Sum         265     187     61                 9111     4943    1045
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6463  a.u.
     unit-cell volume          =     224.3370 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= VDW-DF2
                           (   1   4  13   0   2   0   0)

     celldm(1)=   4.646303  celldm(2)=   0.000000  celldm(3)=   2.582543
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.582543 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.387215 )  


     PseudoPot. # 1 for C  read from file:
     /benchmarks/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops., with inversion, found (12 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (  -0.0000000   0.5773503   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.0000000   1.2912714  )
         4           C   tau(   4) = (   0.5000000   0.2886751   1.2912714  )

     number of k points=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0968038), wk =   0.2500000
        k(    2) = (   0.1250000   0.5051815   0.0968038), wk =   0.5000000
        k(    3) = (   0.1250000  -0.3608439   0.0968038), wk =   0.5000000
        k(    4) = (   0.1250000  -0.0721688   0.0968038), wk =   0.2500000
        k(    5) = (   0.3750000   0.6495191   0.0968038), wk =   0.2500000
        k(    6) = (   0.3750000  -0.2165064   0.0968038), wk =   0.2500000

     Dense  grid:     9111 G-vectors     FFT dimensions: (  20,  20,  54)

     Smooth grid:     4943 G-vectors     FFT dimensions: (  18,  18,  48)

     Estimated max dynamical RAM per process >       3.39 MB

     Estimated total dynamical RAM >      13.58 MB

     Initial potential from superposition of free atoms

     starting charge   15.99979, renormalised to   16.00000


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % You are using vdW-DF, which was implemented by the Thonhauser group. %
     % Please cite the following two papers that made this development      %
     % possible and the two reviews that describe the various versions:     %
     %                                                                      %
     %   T. Thonhauser et al., PRL 115, 136402 (2015).                      %
     %   T. Thonhauser et al., PRB 76, 125112 (2007).                       %
     %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
     %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
     %                                                                      %
     %                                                                      %
     % If you are calculating the stress with vdW-DF, please also cite:     %
     %                                                                      %
     %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
     %                                                                      %
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is       25.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.5 secs

     total energy              =     -45.91519429 Ry
     Harris-Foulkes estimate   =     -46.17496387 Ry
     estimated scf accuracy    <       0.45795424 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.86E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.6 secs

     total energy              =     -45.98706252 Ry
     Harris-Foulkes estimate   =     -45.98625576 Ry
     estimated scf accuracy    <       0.00652654 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.08E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is       25.6 secs

     total energy              =     -45.98799934 Ry
     Harris-Foulkes estimate   =     -45.98781234 Ry
     estimated scf accuracy    <       0.00049065 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.07E-06,  avg # of iterations =  1.7

     total cpu time spent up to now is       25.7 secs

     total energy              =     -45.98804711 Ry
     Harris-Foulkes estimate   =     -45.98804477 Ry
     estimated scf accuracy    <       0.00000380 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.38E-08,  avg # of iterations =  3.3

     total cpu time spent up to now is       25.7 secs

     total energy              =     -45.98805012 Ry
     Harris-Foulkes estimate   =     -45.98804997 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is       25.8 secs

     total energy              =     -45.98805015 Ry
     Harris-Foulkes estimate   =     -45.98805029 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is       25.8 secs

     total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805023 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is       25.8 secs

     total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805022 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is       25.9 secs

     total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805022 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.9 secs

     total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805022 Ry
     estimated scf accuracy    <          2.3E-12 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is       26.0 secs

     total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805022 Ry
     estimated scf accuracy    <          3.9E-12 Ry

     iteration # 12     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       26.0 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0968 (   619 PWs)   bands (ev):

   -10.9226 -10.6250   0.5417   1.2432   1.2925   2.2667   2.3411   2.3756

          k = 0.1250 0.5052 0.0968 (   628 PWs)   bands (ev):

    -7.4172  -7.1934  -4.4918  -4.3229   0.0729   0.1613   4.5251   5.6480

          k = 0.1250-0.3608 0.0968 (   627 PWs)   bands (ev):

    -9.4789  -9.2084  -1.5254  -1.4068   0.8392   0.9128   2.2610   3.8405

          k = 0.1250-0.0722 0.0968 (   606 PWs)   bands (ev):

   -11.6567 -11.3454  -0.3473   1.4346   3.0140   3.0673   3.6834   3.7231

          k = 0.3750 0.6495 0.0968 (   630 PWs)   bands (ev):

    -5.8295  -5.7180  -4.8644  -4.8222  -2.1580  -2.0523   6.2302   6.8631

          k = 0.3750-0.2165 0.0968 (   623 PWs)   bands (ev):

    -8.7717  -8.5151  -3.1999  -3.0392   1.4121   1.4733   3.0530   4.5048

     highest occupied level (ev):     6.8631

!    total energy              =     -45.98805022 Ry
     Harris-Foulkes estimate   =     -45.98805022 Ry
     estimated scf accuracy    <          3.2E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.19711971 Ry
     hartree contribution      =      12.04270739 Ry
     xc contribution           =     -14.56446050 Ry
     ewald contribution        =     -36.26917740 Ry

     convergence has been achieved in  12 iterations

     Writing output data file /benchmarks/tempdir/graphite.save/
 
     init_run     :     25.32s CPU     25.34s WALL (       1 calls)
     electrons    :      0.46s CPU      0.54s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.02s WALL (       1 calls)
     potinit      :     25.29s CPU     25.30s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.23s CPU      0.26s WALL (      12 calls)
     sum_band     :      0.06s CPU      0.06s WALL (      12 calls)
     v_of_rho     :     25.43s CPU     25.48s WALL (      13 calls)
     newd         :      0.02s CPU      0.02s WALL (      13 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      12 calls)
     vdW_kernel   :     25.27s CPU     25.28s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     150 calls)
     cegterg      :      0.22s CPU      0.24s WALL (      72 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      72 calls)
     addusdens    :      0.01s CPU      0.01s WALL (      12 calls)

     Called by *egterg:
     h_psi        :      0.17s CPU      0.19s WALL (     248 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     248 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     170 calls)
     cdiaghg      :      0.03s CPU      0.04s WALL (     242 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.02s WALL (     248 calls)
     vloc_psi     :      0.14s CPU      0.16s WALL (     248 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     248 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     320 calls)
     fft          :      0.08s CPU      0.09s WALL (     816 calls)
     ffts         :      0.00s CPU      0.00s WALL (      25 calls)
     fftw         :      0.15s CPU      0.17s WALL (    3988 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      13 calls)
 
     Parallel routines
     fft_scatt_xy :      0.03s CPU      0.04s WALL (    4829 calls)
     fft_scatt_yz :      0.09s CPU      0.10s WALL (    4829 calls)
 
     PWSCF        :     25.90s CPU     26.09s WALL

 
   This run was terminated on:  16:11:34  20Sep2019            

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