
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15:31: 1 

     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

     gamma-point specific algorithms are used

     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         150     150     35                 2839     2839     339
     Max         154     154     38                 2842     2842     346
     Sum         609     609    145                11363    11363    1365



     bravais-lattice index     =            1
     lattice parameter (alat)  =       8.0000  a.u.
     unit-cell volume          =     512.0000 (a.u.)^3
     number of atoms/cell      =           10
     number of atomic types    =            2
     number of electrons       =        22.00
     number of Kohn-Sham states=           11
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   TPSS TPSS ( 1  4  0  0 0 1)

     celldm(1)=   8.000000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for H  read from file:
     /home/pietro/espresso-svn/pseudo/H.tpss-mt.UPF
     MD5 check sum: 126d4c867e8dfb95b317e81eb842cc09
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1263 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     /home/pietro/espresso-svn/pseudo/C.tpss-mt.UPF
     MD5 check sum: afa8afd3b77fc14b1decc40375b211d1
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1983 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00783     H ( 1.00)
        C              4.00    12.00000     C ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (  -0.3396188  -0.3072775   0.2952175  )
         2           H   tau(   2) = (  -0.3641150   0.3114112   0.1191170  )
         3           H   tau(   3) = (   0.2545363  -0.3380175  -0.1311087  )
         4           H   tau(   4) = (   0.3886387  -0.2037337   0.2366638  )
         5           H   tau(   5) = (   0.3060188   0.3298075   0.0415838  )
         6           H   tau(   6) = (   0.1176044   0.2002337  -0.3229712  )
         7           C   tau(   7) = (  -0.1518812  -0.1636275   0.1645763  )
         8           C   tau(   8) = (  -0.1701575   0.1457675   0.1031486  )
         9           C   tau(   9) = (   0.1935900  -0.1791975   0.0638284  )
        10           C   tau(  10) = (   0.1368550   0.1713513  -0.0621193  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     5682 G-vectors     FFT dimensions: (  27,  27,  27)

     Estimated max dynamical RAM per process >       1.76Mb

     Estimated total allocated dynamical RAM >       7.04Mb

     Initial potential from superposition of free atoms

     starting charge   21.99977, renormalised to   22.00000
     Starting wfc are   22 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     5.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 12.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     577.48634574 Ry
     Harris-Foulkes estimate   =    -686.20820919 Ry
     estimated scf accuracy    <    3130.72154925 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 19.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -81.08618204 Ry
     Harris-Foulkes estimate   =    -187.99408780 Ry
     estimated scf accuracy    <    1624.89336754 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -74.43830303 Ry
     Harris-Foulkes estimate   =     -90.56729635 Ry
     estimated scf accuracy    <     548.51132582 Ry

     iteration #  4     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              =     -61.07220010 Ry
     Harris-Foulkes estimate   =     -74.96854482 Ry
     estimated scf accuracy    <     335.12304652 Ry

     iteration #  5     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        0.6 secs

     total energy              =     -53.94804288 Ry
     Harris-Foulkes estimate   =     -61.24732602 Ry
     estimated scf accuracy    <     147.16829943 Ry

     iteration #  6     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        0.6 secs

     total energy              =     -54.33930512 Ry
     Harris-Foulkes estimate   =     -54.20963272 Ry
     estimated scf accuracy    <      43.52688295 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -51.67894162 Ry
     Harris-Foulkes estimate   =     -54.34922575 Ry
     estimated scf accuracy    <      44.15828591 Ry

     iteration #  8     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        0.7 secs

     total energy              =     -51.92184190 Ry
     Harris-Foulkes estimate   =     -51.91739571 Ry
     estimated scf accuracy    <       1.03054405 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -51.92996897 Ry
     Harris-Foulkes estimate   =     -51.93150870 Ry
     estimated scf accuracy    <       1.01472022 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -51.94746565 Ry
     Harris-Foulkes estimate   =     -51.93265556 Ry
     estimated scf accuracy    <       0.37300658 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -51.94827792 Ry
     Harris-Foulkes estimate   =     -51.95099124 Ry
     estimated scf accuracy    <       0.01224612 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.57E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -51.94920972 Ry
     Harris-Foulkes estimate   =     -51.94938308 Ry
     estimated scf accuracy    <       0.00177732 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.08E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -51.94925150 Ry
     Harris-Foulkes estimate   =     -51.94930763 Ry
     estimated scf accuracy    <       0.00073952 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -51.94928334 Ry
     Harris-Foulkes estimate   =     -51.94930662 Ry
     estimated scf accuracy    <       0.00020782 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.45E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -51.94930214 Ry
     Harris-Foulkes estimate   =     -51.94930263 Ry
     estimated scf accuracy    <       0.00001800 Ry

     iteration # 16     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.18E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -51.94930510 Ry
     Harris-Foulkes estimate   =     -51.94930547 Ry
     estimated scf accuracy    <       0.00000640 Ry

     iteration # 17     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.91E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   683 PWs)   bands (ev):

   -16.0428 -10.0069  -9.5455  -7.9864  -4.9902  -4.1277  -3.5470  -2.6526
    -1.3988  -1.1555   0.4481

     highest occupied level (ev):     0.4481

!    total energy              =     -51.94930566 Ry
     Harris-Foulkes estimate   =     -51.94930558 Ry
     estimated scf accuracy    <       0.00000066 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -33.02843868 Ry
     hartree contribution      =      24.10135015 Ry
     xc contribution           =     -18.36748759 Ry
     ewald contribution        =     -24.65472953 Ry

     convergence has been achieved in  17 iterations
     Warning: cannot save meta-gga kinetic terms: not implemented.

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.09770482    0.00996312   -0.03190528
     atom    2 type  1   force =     0.00975689   -0.00715837    0.00182169
     atom    3 type  1   force =    -0.01839009    0.01530964   -0.01867722
     atom    4 type  1   force =    -0.06653049    0.02283874    0.00471317
     atom    5 type  1   force =    -0.00013945    0.00808399    0.00192287
     atom    6 type  1   force =    -0.00264209   -0.01225925   -0.01486222
     atom    7 type  2   force =    -0.04203820   -0.08868443    0.11752919
     atom    8 type  2   force =    -0.01080347    0.09336687    0.00994138
     atom    9 type  2   force =     0.02721856   -0.02726882   -0.06141149
     atom   10 type  2   force =     0.00586352   -0.01419150   -0.00907210

     Total force =     0.234742     Total SCF correction =     0.000564


     Computing stress (Cartesian axis) and pressure

     Message from routine stress:
     Meta-GGA and stress not implemented

     Writing output data file pwscf.save
     Warning: cannot save meta-gga kinetic terms: not implemented.

     init_run     :      0.11s CPU      0.11s WALL (       1 calls)
     electrons    :      0.83s CPU      0.87s WALL (       1 calls)
     forces       :      0.02s CPU      0.02s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.01s WALL (       1 calls)
     potinit      :      0.04s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.46s CPU      0.49s WALL (      17 calls)
     sum_band     :      0.07s CPU      0.07s WALL (      17 calls)
     v_of_rho     :      0.28s CPU      0.29s WALL (      18 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      35 calls)
     regterg      :      0.46s CPU      0.48s WALL (      17 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.44s CPU      0.44s WALL (      79 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      61 calls)
     rdiaghg      :      0.01s CPU      0.02s WALL (      78 calls)

     Called by h_psi:
     h_psi:pot    :      0.11s CPU      0.11s WALL (      79 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      79 calls)
     vloc_psi     :      0.11s CPU      0.11s WALL (      79 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      79 calls)
     h_psi_meta   :      0.32s CPU      0.33s WALL (      79 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      83 calls)
     fft          :      0.04s CPU      0.06s WALL (     250 calls)
     fftw         :      0.46s CPU      0.46s WALL (    3408 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      18 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.10s CPU      0.09s WALL (    3658 calls)

     PWSCF        :     1.08s CPU         1.13s WALL


   This run was terminated on:  15:31: 2   6Dec2016            

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