
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at  0: 1:27 

     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.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

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


   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         118      40     15                 1683      362      82
     Max         119      41     16                 1684      366      83
     Sum         475     163     61                 6735     1459     331



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.7400  a.u.
     unit-cell volume          =      76.5455 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      27.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   6.740000  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 C  read from file:
     /home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 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    12.01070     C ( 1.00)

     48 Sym. Ops., with inversion, found (24 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) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     Dense  grid:     6735 G-vectors     FFT dimensions: (  32,  32,  32)

     Smooth grid:     1459 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.30Mb

     Estimated total allocated dynamical RAM >       5.20Mb

     Initial potential from superposition of free atoms

     starting charge    7.99992, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     6.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 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        0.3 secs

     total energy              =     -22.84000531 Ry
     Harris-Foulkes estimate   =     -22.90707940 Ry
     estimated scf accuracy    <       0.12587023 Ry

     iteration #  2     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-03,  avg # of iterations =  1.9

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.85119258 Ry
     Harris-Foulkes estimate   =     -22.85199449 Ry
     estimated scf accuracy    <       0.00241619 Ry

     iteration #  3     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.85264582 Ry
     Harris-Foulkes estimate   =     -22.85268004 Ry
     estimated scf accuracy    <       0.00008749 Ry

     iteration #  4     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.85267410 Ry
     Harris-Foulkes estimate   =     -22.85267642 Ry
     estimated scf accuracy    <       0.00000567 Ry

     iteration #  5     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.09E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.3 secs

     total energy              =     -22.85267542 Ry
     Harris-Foulkes estimate   =     -22.85267549 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  6     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-09,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

    -7.7827  10.6912  12.4236  12.4236

          k =-0.3750 0.3750-0.1250 (   181 PWs)   bands (ev):

    -5.5206   5.3915   8.7413  11.2473

          k = 0.3750-0.3750 0.6250 (   180 PWs)   bands (ev):

    -2.4639   0.5847   8.9664   9.5633

          k = 0.1250-0.1250 0.3750 (   177 PWs)   bands (ev):

    -6.6422   8.0492  10.2076  11.0839

          k =-0.1250 0.6250 0.1250 (   184 PWs)   bands (ev):

    -4.4058   5.6716   7.8969   8.2341

          k = 0.6250-0.1250 0.8750 (   186 PWs)   bands (ev):

    -0.4375   2.0554   4.6832   6.7284

          k = 0.3750 0.1250 0.6250 (   183 PWs)   bands (ev):

    -3.3480   3.3283   6.8465   9.0100

          k =-0.1250-0.8750 0.1250 (   186 PWs)   bands (ev):

    -1.2048   2.5837   5.7348   7.1641

          k =-0.3750 0.3750 0.3750 (   177 PWs)   bands (ev):

    -4.4319   2.4871  10.5598  10.5598

          k = 0.3750-0.3750 1.1250 (   181 PWs)   bands (ev):

    -1.4666   1.5721   5.3845   8.8837

     highest occupied level (ev):    12.4236

!    total energy              =     -22.85267550 Ry
     Harris-Foulkes estimate   =     -22.85267550 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       7.88012012 Ry
     hartree contribution      =       1.91299700 Ry
     xc contribution           =      -7.07049033 Ry
     ewald contribution        =     -25.57530229 Ry

     convergence has been achieved in   6 iterations

     Writing output data file carbon.save

     init_run     :      0.14s CPU      0.17s WALL (       1 calls)
     electrons    :      0.11s CPU      0.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.05s CPU      0.06s WALL (       6 calls)
     sum_band     :      0.04s CPU      0.04s WALL (       6 calls)
     v_of_rho     :      0.00s CPU      0.01s WALL (       7 calls)
     newd         :      0.02s CPU      0.01s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     130 calls)
     cegterg      :      0.05s CPU      0.05s WALL (      60 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      60 calls)
     addusdens    :      0.02s CPU      0.01s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.04s CPU      0.04s WALL (     223 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     223 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     153 calls)
     cdiaghg      :      0.00s CPU      0.01s WALL (     213 calls)

     Called by h_psi:
     h_psi:pot    :      0.04s CPU      0.04s WALL (     223 calls)
     h_psi:calbec :      0.01s CPU      0.00s WALL (     223 calls)
     vloc_psi     :      0.03s CPU      0.03s WALL (     223 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     223 calls)

     General routines
     calbec       :      0.01s CPU      0.00s WALL (     283 calls)
     fft          :      0.01s CPU      0.01s WALL (      58 calls)
     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
     fftw         :      0.02s CPU      0.02s WALL (    1886 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      13 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.02s CPU      0.01s WALL (    1957 calls)

     PWSCF        :     0.40s CPU         0.45s WALL


   This run was terminated on:   0: 1:27   7Dec2016            

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