
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 17:14:42 

     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

     Parallel version (MPI), running on     4 processors
     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 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)

     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:
     /home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     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,  45)

     Estimated max dynamical RAM per process >       1.68Mb

     Estimated total allocated dynamical RAM >       6.74Mb

     Initial potential from superposition of free atoms

     starting charge   15.99979, renormalised to   16.00000
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:    16.3 Mb

     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        0.5 secs

     total energy              =     -45.55817094 Ry
     Harris-Foulkes estimate   =     -45.78068714 Ry
     estimated scf accuracy    <       0.38648466 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        0.6 secs

     total energy              =     -45.61209381 Ry
     Harris-Foulkes estimate   =     -45.61202969 Ry
     estimated scf accuracy    <       0.00421414 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        0.6 secs

     total energy              =     -45.61274091 Ry
     Harris-Foulkes estimate   =     -45.61269283 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        0.7 secs

     total energy              =     -45.61276637 Ry
     Harris-Foulkes estimate   =     -45.61276671 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        0.8 secs

     total energy              =     -45.61276911 Ry
     Harris-Foulkes estimate   =     -45.61276896 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        0.9 secs

     total energy              =     -45.61276913 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.0 secs

     total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.0 secs

     total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.1 secs

     total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.2 secs

     total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.2 secs

     total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 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        1.3 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  -7.1045  -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   0.9775   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  -5.5758  -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   1.6536   3.0578   4.5017

     highest occupied level (ev):     6.8861

!    total energy              =     -45.61276914 Ry
     Harris-Foulkes estimate   =     -45.61276914 Ry
     estimated scf accuracy    <          4.5E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.06559422 Ry
     hartree contribution      =      11.83975298 Ry
     xc contribution           =     -14.07675759 Ry
     ewald contribution        =     -36.26917740 Ry
     Dispersion Correction     =      -0.04099291 Ry

     convergence has been achieved in  12 iterations

     Writing output data file graphite.save

     init_run     :      0.11s CPU      0.14s WALL (       1 calls)
     electrons    :      1.04s CPU      1.13s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.04s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.52s CPU      0.59s WALL (      12 calls)
     sum_band     :      0.14s CPU      0.16s WALL (      12 calls)
     v_of_rho     :      0.06s CPU      0.06s WALL (      13 calls)
     newd         :      0.05s CPU      0.05s WALL (      13 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     150 calls)
     cegterg      :      0.50s CPU      0.57s WALL (      72 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      72 calls)
     addusdens    :      0.04s CPU      0.04s WALL (      12 calls)

     Called by *egterg:
     h_psi        :      0.39s CPU      0.46s WALL (     243 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     243 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     165 calls)
     cdiaghg      :      0.04s CPU      0.04s WALL (     237 calls)

     Called by h_psi:
     h_psi:pot    :      0.39s CPU      0.46s WALL (     243 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (     243 calls)
     vloc_psi     :      0.33s CPU      0.39s WALL (     243 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (     243 calls)

     General routines
     calbec       :      0.04s CPU      0.05s WALL (     315 calls)
     fft          :      0.03s CPU      0.03s WALL (     203 calls)
     ffts         :      0.01s CPU      0.01s WALL (      25 calls)
     fftw         :      0.36s CPU      0.44s WALL (    3858 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      25 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)

     Parallel routines
     fft_scatter  :      0.10s CPU      0.10s WALL (    4086 calls)

     PWSCF        :     1.23s CPU         1.37s WALL


   This run was terminated on:  17:14:44   7Dec2016            

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