
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 17:19: 0 

     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

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

     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      = RVV10 ( 1  4 13  4 3 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 


     vdW kernel table read from file rVV10_kernel_table
     MD5 check sum: b40d87f4363f44cbecbc2ba61283f335

     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


---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:
Nqs =      20    Nr_points =    1024   r_max =   100.000
b_value =  6.30000    beta =  0.00901
     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
               0.00161396  0.00249058  0.00375900  0.00559430
               0.00824984  0.01209221  0.01765183  0.02569619
               0.03733578  0.05417739  0.07854596  0.11380545
               0.16482331  0.23864234  0.34545298  0.50000000

Gradients computed in Reciprocal space

---------------------------------------------------------------------------------


     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:    15.2 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        0.8 secs

     total energy              =     -45.58247448 Ry
     Harris-Foulkes estimate   =     -45.82076907 Ry
     estimated scf accuracy    <       0.40786609 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -45.64376129 Ry
     Harris-Foulkes estimate   =     -45.64402988 Ry
     estimated scf accuracy    <       0.00534519 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.0 secs

     total energy              =     -45.64449889 Ry
     Harris-Foulkes estimate   =     -45.64446255 Ry
     estimated scf accuracy    <       0.00032945 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -45.64452546 Ry
     Harris-Foulkes estimate   =     -45.64452543 Ry
     estimated scf accuracy    <       0.00000301 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-08,  avg # of iterations =  3.7

     total cpu time spent up to now is        1.3 secs

     total energy              =     -45.64452811 Ry
     Harris-Foulkes estimate   =     -45.64452808 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.31E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.4 secs

     total energy              =     -45.64452812 Ry
     Harris-Foulkes estimate   =     -45.64452817 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.74E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.6 secs

     total energy              =     -45.64452814 Ry
     Harris-Foulkes estimate   =     -45.64452814 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -45.64452814 Ry
     Harris-Foulkes estimate   =     -45.64452814 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.88E-13,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.8 secs

     total energy              =     -45.64452814 Ry
     Harris-Foulkes estimate   =     -45.64452814 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is        2.0 secs

     total energy              =     -45.64452814 Ry
     Harris-Foulkes estimate   =     -45.64452814 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

   -10.8738 -10.5682   0.5104   1.4221   1.4730   2.2699   2.5058   2.5418

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

    -7.3284  -7.0965  -4.4033  -4.2265   0.2017   0.2943   4.5259   5.6756

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

    -9.4169  -9.1387  -1.3886  -1.2645   0.9751   1.0527   2.2401   3.8534

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

   -11.6140 -11.2945  -0.3831   1.4333   3.2129   3.2687   3.8907   3.9321

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

    -5.7021  -5.5877  -4.7720  -4.7236  -2.0978  -1.9840   6.2474   6.8892

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

    -8.7020  -8.4377  -3.0948  -2.9278   1.5762   1.6396   3.0391   4.5238

     highest occupied level (ev):     6.8892

!    total energy              =     -45.64452814 Ry
     Harris-Foulkes estimate   =     -45.64452814 Ry
     estimated scf accuracy    <          3.1E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.07894218 Ry
     hartree contribution      =      11.86628762 Ry
     xc contribution           =     -14.16269618 Ry
     ewald contribution        =     -36.26917740 Ry

     convergence has been achieved in  11 iterations

     Writing output data file graphite.save

     init_run     :      0.17s CPU      0.20s WALL (       1 calls)
     electrons    :      1.36s CPU      1.51s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.04s WALL (       1 calls)
     potinit      :      0.07s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.59s CPU      0.67s WALL (      11 calls)
     sum_band     :      0.16s CPU      0.16s WALL (      11 calls)
     v_of_rho     :      0.63s CPU      0.67s WALL (      12 calls)
     newd         :      0.04s CPU      0.04s WALL (      12 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     138 calls)
     cegterg      :      0.56s CPU      0.65s WALL (      66 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      66 calls)
     addusdens    :      0.03s CPU      0.04s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.40s CPU      0.52s WALL (     246 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     246 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     174 calls)
     cdiaghg      :      0.04s CPU      0.05s WALL (     240 calls)

     Called by h_psi:
     h_psi:pot    :      0.39s CPU      0.52s WALL (     246 calls)
     h_psi:calbec :      0.02s CPU      0.05s WALL (     246 calls)
     vloc_psi     :      0.36s CPU      0.44s WALL (     246 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (     246 calls)

     General routines
     calbec       :      0.02s CPU      0.06s WALL (     312 calls)
     fft          :      0.14s CPU      0.16s WALL (     787 calls)
     ffts         :      0.01s CPU      0.01s WALL (      23 calls)
     fftw         :      0.42s CPU      0.48s WALL (    3724 calls)
     interpolate  :      0.02s CPU      0.01s WALL (      23 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)

     Parallel routines
     fft_scatter  :      0.15s CPU      0.21s WALL (    4534 calls)

     PWSCF        :     2.00s CPU         2.26s WALL


   This run was terminated on:  17:19: 2   7Dec2016            

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