
     Program PWSCF v.6.4.1 starts on 20Sep2019 at 16: 9: 7 

     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-DF
                           (   1   4   4   0   1   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-DF
                           (   1   4   4   0   1   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       25.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is       25.4 secs

     total energy              =     -45.81537064 Ry
     Harris-Foulkes estimate   =     -46.05259572 Ry
     estimated scf accuracy    <       0.42906803 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.5 secs

     total energy              =     -45.87729814 Ry
     Harris-Foulkes estimate   =     -45.87595856 Ry
     estimated scf accuracy    <       0.00525176 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.28E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is       25.5 secs

     total energy              =     -45.87812971 Ry
     Harris-Foulkes estimate   =     -45.87794212 Ry
     estimated scf accuracy    <       0.00039868 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  1.5

     total cpu time spent up to now is       25.5 secs

     total energy              =     -45.87816598 Ry
     Harris-Foulkes estimate   =     -45.87816437 Ry
     estimated scf accuracy    <       0.00000423 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-08,  avg # of iterations =  3.5

     total cpu time spent up to now is       25.6 secs

     total energy              =     -45.87816949 Ry
     Harris-Foulkes estimate   =     -45.87816934 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is       25.6 secs

     total energy              =     -45.87816953 Ry
     Harris-Foulkes estimate   =     -45.87816960 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.30E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is       25.7 secs

     total energy              =     -45.87816956 Ry
     Harris-Foulkes estimate   =     -45.87816957 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is       25.7 secs

     total energy              =     -45.87816957 Ry
     Harris-Foulkes estimate   =     -45.87816957 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-12,  avg # of iterations =  3.8

     total cpu time spent up to now is       25.8 secs

     total energy              =     -45.87816957 Ry
     Harris-Foulkes estimate   =     -45.87816957 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.67E-13,  avg # of iterations =  2.7

     total cpu time spent up to now is       25.8 secs

     total energy              =     -45.87816957 Ry
     Harris-Foulkes estimate   =     -45.87816957 Ry
     estimated scf accuracy    <          3.1E-12 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.8

     total cpu time spent up to now is       25.9 secs

     End of self-consistent calculation

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

   -10.9292 -10.6363   0.5597   1.2917   1.3409   2.2425   2.3780   2.4123

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

    -7.4066  -7.1849  -4.4847  -4.3166   0.0918   0.1800   4.5348   5.6329

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

    -9.4801  -9.2135  -1.4960  -1.3776   0.8616   0.9353   2.2769   3.8186

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

   -11.6656 -11.3594  -0.3285   1.4093   3.0718   3.1253   3.7433   3.7832

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

    -5.8014  -5.6911  -4.8560  -4.8135  -2.1716  -2.0649   6.2356   6.8601

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

    -8.7696  -8.5164  -3.1851  -3.0257   1.4468   1.5077   3.0669   4.4844

     highest occupied level (ev):     6.8601

!    total energy              =     -45.87816957 Ry
     Harris-Foulkes estimate   =     -45.87816957 Ry
     estimated scf accuracy    <          8.5E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.16846936 Ry
     hartree contribution      =      11.99235762 Ry
     xc contribution           =     -14.43288043 Ry
     ewald contribution        =     -36.26917740 Ry

     convergence has been achieved in  11 iterations

     Writing output data file /benchmarks/tempdir/graphite.save/
 
     init_run     :     25.23s CPU     25.25s WALL (       1 calls)
     electrons    :      0.42s CPU      0.49s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.02s WALL (       1 calls)
     potinit      :     25.20s CPU     25.21s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.21s CPU      0.24s WALL (      11 calls)
     sum_band     :      0.05s CPU      0.06s WALL (      11 calls)
     v_of_rho     :     25.33s CPU     25.37s WALL (      12 calls)
     newd         :      0.01s CPU      0.02s WALL (      12 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      11 calls)
     vdW_kernel   :     25.18s CPU     25.19s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     138 calls)
     cegterg      :      0.20s CPU      0.22s WALL (      66 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      66 calls)
     addusdens    :      0.01s CPU      0.01s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.15s CPU      0.17s WALL (     243 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     243 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     171 calls)
     cdiaghg      :      0.03s CPU      0.03s WALL (     237 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     243 calls)
     vloc_psi     :      0.13s CPU      0.14s WALL (     243 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     243 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     309 calls)
     fft          :      0.08s CPU      0.08s WALL (     753 calls)
     ffts         :      0.00s CPU      0.00s WALL (      23 calls)
     fftw         :      0.14s CPU      0.15s WALL (    3744 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      12 calls)
 
     Parallel routines
     fft_scatt_xy :      0.03s CPU      0.03s WALL (    4520 calls)
     fft_scatt_yz :      0.08s CPU      0.09s WALL (    4520 calls)
 
     PWSCF        :     25.76s CPU     25.93s WALL

 
   This run was terminated on:  16: 9:33  20Sep2019            

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