
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:56: 5 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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        2692     894    218               148229    28525    3560
     Max        2693     895    219               148230    28526    3563
     Sum        5385    1789    437               296459    57051    7123



     bravais-lattice index     =            1
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  15.000000  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.pz-kjpaw.UPF
     MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 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
        H              1.00     1.00794      H( 1.00)
        C              4.00    12.01070      C( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0807289   0.0807289   0.0807289  )
         2           H   tau(   2) = (  -0.0807289  -0.0807289   0.0807289  )
         3           H   tau(   3) = (   0.0807289  -0.0807289  -0.0807289  )
         4           H   tau(   4) = (  -0.0807289   0.0807289  -0.0807289  )
         5           C   tau(   5) = (   0.0000000   0.0000000   0.0000000  )

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

     Dense  grid:   296459 G-vectors     FFT dimensions: (  90,  90,  90)

     Smooth grid:    57051 G-vectors     FFT dimensions: (  48,  48,  48)

     Estimated max dynamical RAM per process >      88.58MB

     Estimated total allocated dynamical RAM >     177.17MB

     Initial potential from superposition of free atoms

     starting charge    7.99992, renormalised to    8.00000

     negative rho (up, down):  4.417E-05 0.000E+00
     Starting wfc are   20 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:    81.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  2.615E-06 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -22.27324768 Ry
     Harris-Foulkes estimate   =     -22.67821405 Ry
     estimated scf accuracy    <       0.68528983 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.57E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.267E-05 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -22.41157585 Ry
     Harris-Foulkes estimate   =     -22.43141617 Ry
     estimated scf accuracy    <       0.04751612 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.94E-04,  avg # of iterations =  2.0

     negative rho (up, down):  1.907E-03 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -22.41104284 Ry
     Harris-Foulkes estimate   =     -22.41710672 Ry
     estimated scf accuracy    <       0.01275955 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.59E-04,  avg # of iterations =  2.0

     negative rho (up, down):  3.885E-04 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -22.41205001 Ry
     Harris-Foulkes estimate   =     -22.41430697 Ry
     estimated scf accuracy    <       0.00503128 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.29E-05,  avg # of iterations =  1.0

     negative rho (up, down):  2.113E-04 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -22.41226381 Ry
     Harris-Foulkes estimate   =     -22.41238111 Ry
     estimated scf accuracy    <       0.00048230 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.03E-06,  avg # of iterations =  2.0

     negative rho (up, down):  9.838E-05 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -22.41231790 Ry
     Harris-Foulkes estimate   =     -22.41234704 Ry
     estimated scf accuracy    <       0.00008078 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  2.0

     negative rho (up, down):  5.187E-05 0.000E+00

     total cpu time spent up to now is        4.6 secs

     total energy              =     -22.41233292 Ry
     Harris-Foulkes estimate   =     -22.41233392 Ry
     estimated scf accuracy    <       0.00000843 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.748E-05 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -22.41233146 Ry
     Harris-Foulkes estimate   =     -22.41233324 Ry
     estimated scf accuracy    <       0.00000548 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.85E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.545E-05 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -22.41233095 Ry
     Harris-Foulkes estimate   =     -22.41233177 Ry
     estimated scf accuracy    <       0.00000512 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.40E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.505E-05 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -22.41232970 Ry
     Harris-Foulkes estimate   =     -22.41233102 Ry
     estimated scf accuracy    <       0.00000391 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.88E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.511E-05 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -22.41233087 Ry
     Harris-Foulkes estimate   =     -22.41232996 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.513E-05 0.000E+00

     total cpu time spent up to now is        6.9 secs

     total energy              =     -22.41233097 Ry
     Harris-Foulkes estimate   =     -22.41233102 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  2.0

     negative rho (up, down):  3.526E-05 0.000E+00

     total cpu time spent up to now is        7.4 secs

     total energy              =     -22.41233101 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.49E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.524E-05 0.000E+00

     total cpu time spent up to now is        7.8 secs

     total energy              =     -22.41233103 Ry
     Harris-Foulkes estimate   =     -22.41233107 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.49E-10,  avg # of iterations =  1.0

     negative rho (up, down):  3.553E-05 0.000E+00

     total cpu time spent up to now is        8.3 secs

     total energy              =     -22.41233001 Ry
     Harris-Foulkes estimate   =     -22.41233103 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.49E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.525E-05 0.000E+00

     total cpu time spent up to now is        8.8 secs

     total energy              =     -22.41233061 Ry
     Harris-Foulkes estimate   =     -22.41233064 Ry
     estimated scf accuracy    <       0.00000251 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.49E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.525E-05 0.000E+00

     total cpu time spent up to now is        9.3 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.68E-11,  avg # of iterations =  2.0

     negative rho (up, down):  3.525E-05 0.000E+00

     total cpu time spent up to now is        9.8 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.04E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.526E-05 0.000E+00

     total cpu time spent up to now is       10.3 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.28E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.527E-05 0.000E+00

     total cpu time spent up to now is       10.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7123 PWs)   bands (ev):

   -16.5442  -9.0385  -9.0385  -9.0385

     highest occupied level (ev):    -9.0385

!    total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     total all-electron energy =       -80.191829 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -34.74293308 Ry
     hartree contribution      =      18.30927754 Ry
     xc contribution           =      -6.77521905 Ry
     ewald contribution        =       6.82606319 Ry
     one-center paw contrib.   =      -6.02951959 Ry

     convergence has been achieved in  20 iterations

     negative rho (up, down):  3.527E-05 0.000E+00

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

     atom    1 type  1   force =     0.00003900    0.00003900    0.00003900
     atom    2 type  1   force =    -0.00003900   -0.00003900    0.00003900
     atom    3 type  1   force =     0.00003900   -0.00003900   -0.00003900
     atom    4 type  1   force =    -0.00003900    0.00003900   -0.00003900
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000135     Total SCF correction =     0.000002

     Writing output data file ch4.save

     init_run     :      1.10s CPU      1.13s WALL (       1 calls)
     electrons    :      8.92s CPU      9.40s WALL (       1 calls)
     forces       :      0.48s CPU      0.49s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.19s CPU      0.19s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.53s CPU      0.52s WALL (      20 calls)
     sum_band     :      4.03s CPU      4.24s WALL (      20 calls)
     v_of_rho     :      1.03s CPU      1.04s WALL (      21 calls)
     newd         :      2.28s CPU      2.57s WALL (      21 calls)
     PAW_pot      :      0.18s CPU      0.18s WALL (      21 calls)
     mix_rho      :      0.64s CPU      0.65s WALL (      20 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (      41 calls)
     cegterg      :      0.49s CPU      0.49s WALL (      20 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      20 calls)
     addusdens    :      2.90s CPU      3.09s WALL (      20 calls)

     Called by *egterg:
     h_psi        :      0.46s CPU      0.45s WALL (      58 calls)
     s_psi        :      0.02s CPU      0.02s WALL (      58 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      37 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      57 calls)

     Called by h_psi:
     h_psi:pot    :      0.46s CPU      0.45s WALL (      58 calls)
     h_psi:calbec :      0.02s CPU      0.03s WALL (      58 calls)
     vloc_psi     :      0.40s CPU      0.40s WALL (      58 calls)
     add_vuspsi   :      0.03s CPU      0.02s WALL (      58 calls)

     General routines
     calbec       :      0.03s CPU      0.04s WALL (      82 calls)
     fft          :      2.18s CPU      2.20s WALL (     189 calls)
     ffts         :      0.04s CPU      0.04s WALL (      41 calls)
     fftw         :      0.28s CPU      0.32s WALL (     562 calls)
     interpolate  :      0.61s CPU      0.60s WALL (      41 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.87s CPU      0.86s WALL (     792 calls)

     PWSCF        :    10.71s CPU        11.25s WALL


   This run was terminated on:  14:56:16   7Feb2017            

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