
     Program PWSCF v.6.4.1 starts on 20Sep2019 at 16: 8:32 

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

     -------------------------------------------------
     Parameters for Dispersion (Grimme-D2) Correction:
     -------------------------------------------------
       atom      VdW radius       C_6     

        C          2.744         60.710

     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= SLA PW PBE PBE
                           (   1   4   3   4   0   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
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.2 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        0.4 secs

     total energy              =     -45.55818426 Ry
     Harris-Foulkes estimate   =     -45.78070131 Ry
     estimated scf accuracy    <       0.38648672 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -45.61210746 Ry
     Harris-Foulkes estimate   =     -45.61204330 Ry
     estimated scf accuracy    <       0.00421417 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.4 secs

     total energy              =     -45.61275456 Ry
     Harris-Foulkes estimate   =     -45.61270647 Ry
     estimated scf accuracy    <       0.00026869 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-06,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.4 secs

     total energy              =     -45.61278001 Ry
     Harris-Foulkes estimate   =     -45.61278036 Ry
     estimated scf accuracy    <       0.00000370 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-08,  avg # of iterations =  3.3

     total cpu time spent up to now is        0.5 secs

     total energy              =     -45.61278275 Ry
     Harris-Foulkes estimate   =     -45.61278260 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -45.61278278 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.5 secs

     total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.6 secs

     total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.6 secs

     total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.29E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.6 secs

     total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     iteration # 11     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        0.7 secs

     total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          1.6E-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        0.7 secs

     End of self-consistent calculation

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

   -10.8945 -10.5952   0.5344   1.4501   1.5006   2.2444   2.5206   2.5563

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

    -7.3330  -7.1046  -4.4133  -4.2383   0.2015   0.2933   4.5392   5.6590

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

    -9.4327  -9.1599  -1.3776  -1.2545   0.9774   1.0547   2.2612   3.8298

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

   -11.6367 -11.3241  -0.3581   1.4069   3.2479   3.3034   3.9269   3.9682

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

    -5.6886  -5.5759  -4.7821  -4.7335  -2.1298  -2.0155   6.2547   6.8861

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

    -8.7147  -8.4553  -3.0976  -2.9327   1.5908   1.6535   3.0578   4.5017

     highest occupied level (ev):     6.8861

!    total energy              =     -45.61278279 Ry
     Harris-Foulkes estimate   =     -45.61278279 Ry
     estimated scf accuracy    <          4.5E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.06559982 Ry
     hartree contribution      =      11.83976083 Ry
     xc contribution           =     -14.07677349 Ry
     ewald contribution        =     -36.26917740 Ry
     Dispersion Correction     =      -0.04099291 Ry

     convergence has been achieved in  12 iterations

     Writing output data file /benchmarks/tempdir/graphite.save/
 
     init_run     :      0.05s CPU      0.06s WALL (       1 calls)
     electrons    :      0.43s CPU      0.48s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.22s CPU      0.24s WALL (      12 calls)
     sum_band     :      0.05s CPU      0.06s WALL (      12 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (      13 calls)
     newd         :      0.01s CPU      0.02s WALL (      13 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     150 calls)
     cegterg      :      0.20s CPU      0.22s 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        :      0.16s CPU      0.17s WALL (     243 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     243 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     165 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     :      0.14s CPU      0.15s WALL (     243 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     243 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (     315 calls)
     fft          :      0.02s CPU      0.02s WALL (     166 calls)
     ffts         :      0.00s CPU      0.00s WALL (      25 calls)
     fftw         :      0.15s CPU      0.16s WALL (    3858 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      13 calls)
 
     Parallel routines
     fft_scatt_xy :      0.02s CPU      0.03s WALL (    4049 calls)
     fft_scatt_yz :      0.06s CPU      0.07s WALL (    4049 calls)
 
     PWSCF        :      0.62s CPU      0.76s WALL

 
   This run was terminated on:  16: 8:33  20Sep2019            

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