
     Program PWSCF v.6.2 starts on  4Apr2018 at 13: 9:11 

     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

     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          49      49     18                  477      477     102
     Max          50      50     19                  481      481     104
     Sum         199     199     73                 1917     1917     411
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.1000  a.u.
     unit-cell volume          =      56.7452 (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     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     convergence threshold     =      1.0E-13
     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)=   6.100000  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/paulatto/espresso/pseudo/C.pz-vbc.UPF
     MD5 check sum: fba1ee73f85cf1e2c277927d28e132d1
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops. (no inversion) found
          (note: 24 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.2500000  -0.2500000  -0.2500000  )
         2           C   tau(   2) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     8
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.1875000
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.3750000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.1875000

     Dense  grid:     1917 G-vectors     FFT dimensions: (  18,  18,  18)

     Estimated max dynamical RAM per process >       0.40 MB

     Estimated total dynamical RAM >       1.59 MB

     Initial potential from superposition of free atoms

     starting charge    7.99994, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 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        0.1 secs

     total energy              =     -22.55006813 Ry
     Harris-Foulkes estimate   =     -22.67182857 Ry
     estimated scf accuracy    <       0.22234976 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.78E-03,  avg # of iterations =  1.9

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56832257 Ry
     Harris-Foulkes estimate   =     -22.56950600 Ry
     estimated scf accuracy    <       0.00321110 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56910458 Ry
     Harris-Foulkes estimate   =     -22.56911989 Ry
     estimated scf accuracy    <       0.00007816 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.77E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56911888 Ry
     Harris-Foulkes estimate   =     -22.56912375 Ry
     estimated scf accuracy    <       0.00000518 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.48E-08,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56912003 Ry
     Harris-Foulkes estimate   =     -22.56912004 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.94E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56912005 Ry
     Harris-Foulkes estimate   =     -22.56912005 Ry
     estimated scf accuracy    <          8.1E-10 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-11,  avg # of iterations =  2.6

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56912005 Ry
     Harris-Foulkes estimate   =     -22.56912005 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -22.56912005 Ry
     Harris-Foulkes estimate   =     -22.56912005 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     iteration #  9     ecut=    40.00 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        0.2 secs

     total energy              =     -22.56912005 Ry
     Harris-Foulkes estimate   =     -22.56912005 Ry
     estimated scf accuracy    <          1.2E-13 Ry

     iteration # 10     ecut=    40.00 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        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   259 PWs)   bands (ev):

    -6.4235  19.4319  19.4319  19.4319

          k =-0.2500 0.2500-0.2500 (   247 PWs)   bands (ev):

    -4.3640  11.1960  17.1242  17.1242

          k = 0.5000-0.5000 0.5000 (   242 PWs)   bands (ev):

     1.3554   2.0926  15.8360  15.8360

          k = 0.0000 0.5000 0.0000 (   234 PWs)   bands (ev):

    -3.6676  13.8902  13.8902  14.6044

          k = 0.7500-0.2500 0.7500 (   242 PWs)   bands (ev):

     1.0116   6.1173  10.9479  12.9424

          k = 0.5000 0.0000 0.5000 (   248 PWs)   bands (ev):

    -0.9841   8.9954   9.4815  15.4324

          k = 0.0000-1.0000 0.0000 (   230 PWs)   bands (ev):

     4.2703   4.2704  11.0667  11.0667

          k =-0.5000-1.0000 0.0000 (   252 PWs)   bands (ev):

     5.7308   5.7308   7.9623   7.9623

     highest occupied level (ev):    19.4319

!    total energy              =     -22.56912005 Ry
     Harris-Foulkes estimate   =     -22.56912005 Ry
     estimated scf accuracy    <          5.4E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      11.69320241 Ry
     hartree contribution      =       1.58588477 Ry
     xc contribution           =      -7.58959449 Ry
     ewald contribution        =     -28.25861274 Ry

     convergence has been achieved in  10 iterations

     Writing output data file di.save
 
     init_run     :      0.01s CPU      0.01s WALL (       1 calls)
     electrons    :      0.08s CPU      0.11s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.07s CPU      0.09s WALL (      10 calls)
     sum_band     :      0.01s CPU      0.01s WALL (      10 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (      11 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     168 calls)
     cegterg      :      0.07s CPU      0.09s WALL (      80 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.06s CPU      0.07s WALL (     249 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     161 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     241 calls)

     Called by h_psi:
     h_psi:pot    :      0.06s CPU      0.07s WALL (     249 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     249 calls)
     vloc_psi     :      0.05s CPU      0.07s WALL (     249 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     249 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     249 calls)
     fft          :      0.00s CPU      0.00s WALL (      33 calls)
     ffts         :      0.00s CPU      0.00s WALL (      10 calls)
     fftw         :      0.06s CPU      0.07s WALL (    2142 calls)
 
     Parallel routines
     fft_scatt_xy :      0.01s CPU      0.01s WALL (    2185 calls)
     fft_scatt_yz :      0.02s CPU      0.02s WALL (    2185 calls)
 
     PWSCF        :     0.14s CPU         0.18s WALL

 
   This run was terminated on:  13: 9:11   4Apr2018            

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