
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:44: 9 

     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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1345     446    109                74114    14262    1779
     Max        1347     448    110                74115    14264    1784
     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     1.00000      H( 1.00)
        C              4.00    12.00000      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 >      44.57Mb

     Estimated total allocated dynamical RAM >     178.30Mb

     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        1.6 secs

     per-process dynamical memory:    36.3 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):  2.663E-06 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -22.27273907 Ry
     Harris-Foulkes estimate   =     -22.67830923 Ry
     estimated scf accuracy    <       0.68625271 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.58E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.356E-05 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -22.41153112 Ry
     Harris-Foulkes estimate   =     -22.43147636 Ry
     estimated scf accuracy    <       0.04771497 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.96E-04,  avg # of iterations =  2.0

     negative rho (up, down):  1.916E-03 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -22.41104291 Ry
     Harris-Foulkes estimate   =     -22.41711806 Ry
     estimated scf accuracy    <       0.01279410 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.60E-04,  avg # of iterations =  2.0

     negative rho (up, down):  3.892E-04 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -22.41204583 Ry
     Harris-Foulkes estimate   =     -22.41432684 Ry
     estimated scf accuracy    <       0.00508328 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.35E-05,  avg # of iterations =  1.0

     negative rho (up, down):  2.118E-04 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -22.41226266 Ry
     Harris-Foulkes estimate   =     -22.41238084 Ry
     estimated scf accuracy    <       0.00048439 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.05E-06,  avg # of iterations =  2.0

     negative rho (up, down):  9.850E-05 0.000E+00

     total cpu time spent up to now is        5.0 secs

     total energy              =     -22.41231789 Ry
     Harris-Foulkes estimate   =     -22.41234688 Ry
     estimated scf accuracy    <       0.00008044 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):  5.182E-05 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -22.41233295 Ry
     Harris-Foulkes estimate   =     -22.41233394 Ry
     estimated scf accuracy    <       0.00000847 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.06E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.752E-05 0.000E+00

     total cpu time spent up to now is        6.1 secs

     total energy              =     -22.41233150 Ry
     Harris-Foulkes estimate   =     -22.41233328 Ry
     estimated scf accuracy    <       0.00000560 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.544E-05 0.000E+00

     total cpu time spent up to now is        6.6 secs

     total energy              =     -22.41233093 Ry
     Harris-Foulkes estimate   =     -22.41233178 Ry
     estimated scf accuracy    <       0.00000517 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.46E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.504E-05 0.000E+00

     total cpu time spent up to now is        7.2 secs

     total energy              =     -22.41232975 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <       0.00000389 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.86E-08,  avg # of iterations =  1.0

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

     total cpu time spent up to now is        7.7 secs

     total energy              =     -22.41233088 Ry
     Harris-Foulkes estimate   =     -22.41232999 Ry
     estimated scf accuracy    <       0.00000102 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.508E-05 0.000E+00

     total cpu time spent up to now is        8.3 secs

     total energy              =     -22.41233088 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.36E-09,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        8.9 secs

     total energy              =     -22.41233148 Ry
     Harris-Foulkes estimate   =     -22.41233098 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.535E-05 0.000E+00

     total cpu time spent up to now is        9.6 secs

     total energy              =     -22.41233166 Ry
     Harris-Foulkes estimate   =     -22.41233182 Ry
     estimated scf accuracy    <       0.00000178 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.535E-05 0.000E+00

     total cpu time spent up to now is       10.2 secs

     total energy              =     -22.41233106 Ry
     Harris-Foulkes estimate   =     -22.41233167 Ry
     estimated scf accuracy    <       0.00000130 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.535E-05 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =     -22.41233107 Ry
     Harris-Foulkes estimate   =     -22.41233111 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  2.0

     negative rho (up, down):  3.536E-05 0.000E+00

     total cpu time spent up to now is       11.4 secs

     total energy              =     -22.41233095 Ry
     Harris-Foulkes estimate   =     -22.41233107 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.534E-05 0.000E+00

     total cpu time spent up to now is       12.0 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.86E-10,  avg # of iterations =  1.0

     negative rho (up, down):  3.532E-05 0.000E+00

     total cpu time spent up to now is       12.5 secs

     total energy              =     -22.41233101 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.51E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.534E-05 0.000E+00

     total cpu time spent up to now is       13.1 secs

     total energy              =     -22.41232978 Ry
     Harris-Foulkes estimate   =     -22.41233104 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.51E-10,  avg # of iterations =  4.0

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

     total cpu time spent up to now is       13.7 secs

     total energy              =     -22.41233094 Ry
     Harris-Foulkes estimate   =     -22.41232993 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 22     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.51E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.528E-05 0.000E+00

     total cpu time spent up to now is       14.2 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          4.1E-10 Ry

     iteration # 23     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  2.0

     negative rho (up, down):  3.528E-05 0.000E+00

     total cpu time spent up to now is       14.8 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration # 24     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.528E-05 0.000E+00

     total cpu time spent up to now is       15.3 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          5.2E-10 Ry

     iteration # 25     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.528E-05 0.000E+00

     total cpu time spent up to now is       15.9 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          6.5E-10 Ry

     iteration # 26     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.528E-05 0.000E+00

     total cpu time spent up to now is       16.4 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          5.1E-10 Ry

     iteration # 27     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       17.0 secs

     total energy              =     -22.41233099 Ry
     Harris-Foulkes estimate   =     -22.41233099 Ry
     estimated scf accuracy    <          6.5E-10 Ry

     iteration # 28     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.10E-12,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       17.5 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    <          1.7E-11 Ry

     total all-electron energy =       -80.191829 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -34.74292621 Ry
     hartree contribution      =      18.30926987 Ry
     xc contribution           =      -6.77521837 Ry
     ewald contribution        =       6.82606319 Ry
     one-center paw contrib.   =      -6.02951947 Ry

     convergence has been achieved in  28 iterations

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

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

     atom    1 type  1   force =     0.00003946    0.00003946    0.00003946
     atom    2 type  1   force =    -0.00003946   -0.00003946    0.00003946
     atom    3 type  1   force =     0.00003946   -0.00003946   -0.00003946
     atom    4 type  1   force =    -0.00003946    0.00003946   -0.00003946
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000137     Total SCF correction =     0.000000

     Writing output data file ch4.save

     init_run     :      0.99s CPU      1.25s WALL (       1 calls)
     electrons    :     11.35s CPU     15.93s WALL (       1 calls)
     forces       :      0.44s CPU      0.58s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.06s WALL (       1 calls)
     potinit      :      0.21s CPU      0.24s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.78s CPU      1.09s WALL (      28 calls)
     sum_band     :      5.17s CPU      7.04s WALL (      28 calls)
     v_of_rho     :      1.19s CPU      1.52s WALL (      29 calls)
     newd         :      2.80s CPU      4.02s WALL (      29 calls)
     PAW_pot      :      0.12s CPU      0.38s WALL (      29 calls)
     mix_rho      :      0.88s CPU      1.19s WALL (      28 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.05s WALL (      57 calls)
     cegterg      :      0.75s CPU      1.01s WALL (      28 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      28 calls)
     addusdens    :      3.65s CPU      4.92s WALL (      28 calls)

     Called by *egterg:
     h_psi        :      0.67s CPU      0.89s WALL (      85 calls)
     s_psi        :      0.04s CPU      0.03s WALL (      85 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      56 calls)
     cdiaghg      :      0.00s CPU      0.02s WALL (      84 calls)

     Called by h_psi:
     h_psi:pot    :      0.67s CPU      0.89s WALL (      85 calls)
     h_psi:calbec :      0.05s CPU      0.07s WALL (      85 calls)
     vloc_psi     :      0.60s CPU      0.78s WALL (      85 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (      85 calls)

     General routines
     calbec       :      0.07s CPU      0.11s WALL (     117 calls)
     fft          :      3.04s CPU      4.42s WALL (     261 calls)
     ffts         :      0.10s CPU      0.17s WALL (      57 calls)
     fftw         :      0.50s CPU      0.70s WALL (     788 calls)
     interpolate  :      0.82s CPU      1.15s WALL (      57 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      1.56s CPU      2.91s WALL (    1106 calls)

     PWSCF        :    13.19s CPU        18.24s WALL


   This run was terminated on:  13:44:27   7Dec2016            

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