
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 10:59:56 

     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
               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized
               file C.pz-rrkjus.UPF: wavefunction(s)  2S 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         446     446    109                14262    14262    1779
     Max         448     448    110                14264    14264    1784
     Sum        1789    1789    437                57051    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     =     100.0000  Ry
     convergence threshold     =      1.0E-08
     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-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     /home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 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:    57051 G-vectors     FFT dimensions: (  48,  48,  48)

     Estimated max dynamical RAM per process >       9.03Mb

     Estimated total allocated dynamical RAM >      36.13Mb

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.004620

     starting charge    7.99985, renormalised to    8.00000

     negative rho (up, down):  4.620E-03 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:    13.5 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):  6.281E-03 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.82854886 Ry
     Harris-Foulkes estimate   =     -16.28213775 Ry
     estimated scf accuracy    <       0.76942180 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  9.62E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.337E-03 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.99743766 Ry
     Harris-Foulkes estimate   =     -16.01776857 Ry
     estimated scf accuracy    <       0.04912825 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.14E-04,  avg # of iterations =  2.0

     negative rho (up, down):  8.618E-03 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.99959139 Ry
     Harris-Foulkes estimate   =     -16.00492495 Ry
     estimated scf accuracy    <       0.01252355 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.57E-04,  avg # of iterations =  2.0

     negative rho (up, down):  7.756E-03 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -16.00001122 Ry
     Harris-Foulkes estimate   =     -16.00245728 Ry
     estimated scf accuracy    <       0.00551034 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.89E-05,  avg # of iterations =  1.0

     negative rho (up, down):  7.782E-03 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -16.00029538 Ry
     Harris-Foulkes estimate   =     -16.00034009 Ry
     estimated scf accuracy    <       0.00025415 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.18E-06,  avg # of iterations =  3.0

     negative rho (up, down):  7.868E-03 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -16.00035807 Ry
     Harris-Foulkes estimate   =     -16.00037516 Ry
     estimated scf accuracy    <       0.00004042 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.05E-07,  avg # of iterations =  2.0

     negative rho (up, down):  7.884E-03 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -16.00036288 Ry
     Harris-Foulkes estimate   =     -16.00036503 Ry
     estimated scf accuracy    <       0.00000878 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  7.882E-03 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -16.00036267 Ry
     Harris-Foulkes estimate   =     -16.00036399 Ry
     estimated scf accuracy    <       0.00000520 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.51E-08,  avg # of iterations =  1.0

     negative rho (up, down):  7.884E-03 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -16.00036209 Ry
     Harris-Foulkes estimate   =     -16.00036273 Ry
     estimated scf accuracy    <       0.00000238 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  1.0

     negative rho (up, down):  7.886E-03 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -16.00036217 Ry
     Harris-Foulkes estimate   =     -16.00036225 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.33E-09,  avg # of iterations =  1.0

     negative rho (up, down):  7.889E-03 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -16.00036213 Ry
     Harris-Foulkes estimate   =     -16.00036219 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.00E-09,  avg # of iterations =  2.0

     negative rho (up, down):  7.892E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -16.00036217 Ry
     Harris-Foulkes estimate   =     -16.00036216 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  1.0

     negative rho (up, down):  7.897E-03 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -16.00036215 Ry
     Harris-Foulkes estimate   =     -16.00036217 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  1.0

     negative rho (up, down):  7.907E-03 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036215 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.22E-10,  avg # of iterations =  1.0

     negative rho (up, down):  7.904E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036215 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.18E-10,  avg # of iterations =  1.0

     negative rho (up, down):  7.901E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -16.00036215 Ry
     Harris-Foulkes estimate   =     -16.00036214 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.40E-10,  avg # of iterations =  1.0

     negative rho (up, down):  7.905E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -16.00036216 Ry
     Harris-Foulkes estimate   =     -16.00036215 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.40E-10,  avg # of iterations =  1.0

     negative rho (up, down):  7.903E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -16.00036218 Ry
     Harris-Foulkes estimate   =     -16.00036216 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.40E-10,  avg # of iterations =  2.0

     negative rho (up, down):  7.911E-03 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036218 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.40E-10,  avg # of iterations =  3.0

     negative rho (up, down):  7.912E-03 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036215 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  1.0

     negative rho (up, down):  7.905E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036214 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 22     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.29E-10,  avg # of iterations =  2.0

     negative rho (up, down):  7.905E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

   -16.4340  -8.9763  -8.9763  -8.9763

     highest occupied level (ev):    -8.9763

!    total energy              =     -16.00036214 Ry
     Harris-Foulkes estimate   =     -16.00036214 Ry
     estimated scf accuracy    <          3.8E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -35.04004096 Ry
     hartree contribution      =      18.32674272 Ry
     xc contribution           =      -6.11312708 Ry
     ewald contribution        =       6.82606317 Ry

     convergence has been achieved in  22 iterations

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

     atom    1 type  1   force =     0.00000465    0.00000465    0.00000465
     atom    2 type  1   force =    -0.00000465   -0.00000465    0.00000465
     atom    3 type  1   force =     0.00000465   -0.00000465   -0.00000465
     atom    4 type  1   force =    -0.00000465    0.00000465   -0.00000465
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000016     Total SCF correction =     0.000012
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file ch4.save

     init_run     :      0.38s CPU      0.43s WALL (       1 calls)
     electrons    :      1.37s CPU      1.48s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.34s CPU      0.37s WALL (      22 calls)
     sum_band     :      0.47s CPU      0.51s WALL (      22 calls)
     v_of_rho     :      0.11s CPU      0.12s WALL (      23 calls)
     newd         :      0.31s CPU      0.33s WALL (      23 calls)
     mix_rho      :      0.14s CPU      0.15s WALL (      22 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (      45 calls)
     cegterg      :      0.32s CPU      0.34s WALL (      22 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      22 calls)
     addusdens    :      0.35s CPU      0.35s WALL (      22 calls)

     Called by *egterg:
     h_psi        :      0.26s CPU      0.29s WALL (      58 calls)
     s_psi        :      0.02s CPU      0.01s WALL (      58 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      35 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      57 calls)

     Called by h_psi:
     h_psi:pot    :      0.26s CPU      0.28s WALL (      58 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (      58 calls)
     vloc_psi     :      0.24s CPU      0.26s WALL (      58 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (      58 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      84 calls)
     fft          :      0.12s CPU      0.15s WALL (     139 calls)
     fftw         :      0.25s CPU      0.28s WALL (     542 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.12s CPU      0.14s WALL (     681 calls)

     PWSCF        :     1.96s CPU         2.14s WALL


   This run was terminated on:  10:59:59   7Dec2016            

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