
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:43:27 

     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

     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         115      40     15                 1641      351      82
     Max         117      41     16                 1642      354      83
     Sum         463     163     61                 6567     1411     331



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6800  a.u.
     unit-cell volume          =      74.5194 (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)=   6.680000  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-kjpaw.UPF
     MD5 check sum: 414e6e825ae75add557e798061b49a04
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1073 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:     6567 G-vectors     FFT dimensions: (  32,  32,  32)

     Smooth grid:     1411 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.28Mb

     Estimated total allocated dynamical RAM >       5.12Mb

     Check: negative/imaginary core charge=   -0.000005    0.000000

     Initial potential from superposition of free atoms

     starting charge    7.99993, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     6.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.7 secs

     total energy              =     -35.58335462 Ry
     Harris-Foulkes estimate   =     -35.65464436 Ry
     estimated scf accuracy    <       0.12947400 Ry

     iteration #  2     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -35.59542172 Ry
     Harris-Foulkes estimate   =     -35.59631405 Ry
     estimated scf accuracy    <       0.00216678 Ry

     iteration #  3     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -35.59652378 Ry
     Harris-Foulkes estimate   =     -35.59654753 Ry
     estimated scf accuracy    <       0.00006008 Ry

     iteration #  4     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.51E-07,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.8 secs

     total energy              =     -35.59654448 Ry
     Harris-Foulkes estimate   =     -35.59654665 Ry
     estimated scf accuracy    <       0.00000453 Ry

     iteration #  5     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.66E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.9 secs

     total energy              =     -35.59654571 Ry
     Harris-Foulkes estimate   =     -35.59654579 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  6     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -7.6539  11.2129  13.0025  13.0025

          k =-0.3750 0.3750-0.1250 (   173 PWs)   bands (ev):

    -5.3444   5.7927   9.2181  11.8187

          k = 0.3750-0.3750 0.6250 (   172 PWs)   bands (ev):

    -2.1993   0.8511   9.4649  10.0573

          k = 0.1250-0.1250 0.3750 (   172 PWs)   bands (ev):

    -6.4898   8.5249  10.7066  11.6519

          k =-0.1250 0.6250 0.1250 (   180 PWs)   bands (ev):

    -4.2072   6.0837   8.3416   8.6813

          k = 0.6250-0.1250 0.8750 (   180 PWs)   bands (ev):

    -0.1270   2.3913   5.0209   7.1186

          k = 0.3750 0.1250 0.6250 (   175 PWs)   bands (ev):

    -3.1175   3.6700   7.2809   9.4824

          k =-0.1250-0.8750 0.1250 (   178 PWs)   bands (ev):

    -0.9282   2.9485   6.1001   7.5710

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

    -4.2309   2.7970  11.0867  11.0867

          k = 0.3750-0.3750 1.1250 (   178 PWs)   bands (ev):

    -1.1768   1.8656   5.7620   9.3467

     highest occupied level (ev):    13.0025

!    total energy              =     -35.59654579 Ry
     Harris-Foulkes estimate   =     -35.59654579 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     total all-electron energy =      -151.155542 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       8.80213847 Ry
     hartree contribution      =       1.88302752 Ry
     xc contribution           =      -8.41612586 Ry
     ewald contribution        =     -25.80502057 Ry
     one-center paw contrib.   =     -12.06056535 Ry

     convergence has been achieved in   6 iterations

     Writing output data file carbon.save

     init_run     :      0.14s CPU      0.28s WALL (       1 calls)
     electrons    :      0.20s CPU      0.30s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.02s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.08s CPU      0.10s WALL (       6 calls)
     sum_band     :      0.04s CPU      0.06s WALL (       6 calls)
     v_of_rho     :      0.00s CPU      0.01s WALL (       7 calls)
     newd         :      0.02s CPU      0.03s WALL (       7 calls)
     PAW_pot      :      0.06s CPU      0.10s 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      :      0.07s CPU      0.09s WALL (      60 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      60 calls)
     addusdens    :      0.00s CPU      0.03s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.03s CPU      0.07s WALL (     226 calls)
     s_psi        :      0.01s CPU      0.00s WALL (     226 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     156 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     216 calls)

     Called by h_psi:
     h_psi:pot    :      0.03s CPU      0.07s WALL (     226 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     226 calls)
     vloc_psi     :      0.03s CPU      0.06s WALL (     226 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     226 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     286 calls)
     fft          :      0.01s CPU      0.04s WALL (      59 calls)
     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
     fftw         :      0.02s CPU      0.07s WALL (    1902 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      0.09s WALL (    1974 calls)

     PWSCF        :     0.63s CPU         1.02s WALL


   This run was terminated on:  13:43:28   7Dec2016            

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