
     Program PWSCF v.4.3.2      starts on 16Sep2011 at 15:23:11 

     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.php

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/pool =    2

     EXPERIMENTAL VERSION WITH EXACT EXCHANGE

     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
     Waiting for input...
     Reading input from stdin
               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1434    1434    357                57654    57654    7179
     Max        1435    1435    360                57659    57659    7184
     Sum        2869    2869    717               115313   115313   14363
     Tot        1435    1435    359



     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=            5
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  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)
     EXX-fraction              =        0.00

     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:
     ./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:
     ./C.pz-vbc.UPF
     MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     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) = (   0.0798803   0.0798803   0.0798803  )
         2           H   tau(   2) = (  -0.0798803  -0.0798803   0.0798803  )
         3           H   tau(   3) = (   0.0798803  -0.0798803  -0.0798803  )
         4           H   tau(   4) = (  -0.0798803   0.0798803  -0.0798803  )
         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:    57657 G-vectors     FFT dimensions: (  64,  64,  64)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.27 Mb     (   3590,    5)
        NL pseudopotentials             0.05 Mb     (   3590,    1)
        Each V/rho on FFT grid          2.00 Mb     ( 131072)
        Each G-vector array             0.22 Mb     (  28830)
        G-vector shells                 0.01 Mb     (    761)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.00 Mb     (   5,   5)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      1,    5)
        Arrays for rho mixing          16.00 Mb     ( 131072,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.002917

     starting charge    7.99987, renormalised to    8.00000

     negative rho (up, down):  0.292E-02 0.000E+00
     Starting wfc are    8 atomic wfcs

     total cpu time spent up to now is        1.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  3.4

     negative rho (up, down):  0.144E-02 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        2.6 secs

     total energy              =     -15.84940715 Ry
     Harris-Foulkes estimate   =     -16.24267877 Ry
     estimated scf accuracy    <       0.68541180 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  8.57E-03,  avg # of iterations =  3.8

     negative rho (up, down):  0.683E-03 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        3.3 secs

     total energy              =     -15.96822268 Ry
     Harris-Foulkes estimate   =     -15.98278294 Ry
     estimated scf accuracy    <       0.03868161 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  4.84E-04,  avg # of iterations =  3.4

     negative rho (up, down):  0.457E-06 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        4.0 secs

     total energy              =     -15.96619760 Ry
     Harris-Foulkes estimate   =     -15.97039274 Ry
     estimated scf accuracy    <       0.00879322 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  1.10E-04,  avg # of iterations =  3.8

     negative rho (up, down):  0.464E-04 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        4.9 secs

     total energy              =     -15.96709290 Ry
     Harris-Foulkes estimate   =     -15.96884460 Ry
     estimated scf accuracy    <       0.00317099 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  3.96E-05,  avg # of iterations =  3.8

     negative rho (up, down):  0.307E-05 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        5.7 secs

     total energy              =     -15.96776612 Ry
     Harris-Foulkes estimate   =     -15.96780177 Ry
     estimated scf accuracy    <       0.00009060 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  1.13E-06,  avg # of iterations =  3.8

     negative rho (up, down):  0.474E-07 0.000E+00
 Exx not active 0.

     total cpu time spent up to now is        6.5 secs

     total energy              =     -15.96778245 Ry
     Harris-Foulkes estimate   =     -15.96778334 Ry
     estimated scf accuracy    <       0.00000447 Ry

     iteration #  7     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  5.59E-08,  avg # of iterations =  3.8
 Exx not active 0.

     total cpu time spent up to now is        7.2 secs

     total energy              =     -15.96778321 Ry
     Harris-Foulkes estimate   =     -15.96778334 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  8     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  4.62E-09,  avg # of iterations =  3.6
 Exx not active 0.

     total cpu time spent up to now is        8.0 secs

     total energy              =     -15.96778326 Ry
     Harris-Foulkes estimate   =     -15.96778326 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  2.70E-10,  avg # of iterations =  3.6
 Exx not active 0.

     total cpu time spent up to now is        8.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7182 PWs)   bands (ev):

   -16.6118  -9.1110  -9.1110  -9.1110  -0.5651

     highest occupied, lowest unoccupied level (ev):    -9.1110   -0.5651

!    total energy              =     -15.96778326 Ry
     Harris-Foulkes estimate   =     -15.96778326 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -35.26101750 Ry
     hartree contribution      =      18.41287416 Ry
     xc contribution           =      -6.14149282 Ry
     ewald contribution        =       7.02185290 Ry
     - averaged Fock potential =      -0.00000000 Ry
     + Fock energy             =       0.00000000 Ry
 DEXX 0. 1.E-8

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00003368    0.00003368    0.00003368
     atom    2 type  1   force =    -0.00003368   -0.00003368    0.00003368
     atom    3 type  1   force =     0.00003368   -0.00003368   -0.00003368
     atom    4 type  1   force =    -0.00003368    0.00003368   -0.00003368
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000117     Total SCF correction =     0.000038
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file ch4.save

     init_run     :      0.41s CPU      1.10s WALL (       1 calls)
     electrons    :      6.04s CPU      6.99s WALL (       1 calls)
     forces       :      0.17s CPU      0.18s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.11s CPU      0.76s WALL (       1 calls)
     potinit      :      0.14s CPU      0.15s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.06s CPU      4.46s WALL (       9 calls)
     sum_band     :      0.89s CPU      1.02s WALL (       9 calls)
     v_of_rho     :      0.56s CPU      0.60s WALL (      10 calls)
     mix_rho      :      0.36s CPU      0.39s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (      19 calls)
     rcgdiagg     :      3.41s CPU      3.68s WALL (       9 calls)
     wfcrot       :      0.74s CPU      1.51s WALL (       9 calls)

     Called by *cgdiagg:
     h_psi        :      4.03s CPU      4.60s WALL (     134 calls)
     rdiaghg      :      0.00s CPU      0.46s WALL (       9 calls)

     Called by h_psi:
     add_vuspsi   :      0.01s CPU      0.01s WALL (     134 calls)

     General routines
     calbec       :      0.03s CPU      0.20s WALL (     263 calls)
     fft          :      0.87s CPU      0.92s WALL (      41 calls)
     fftw         :      3.72s CPU      4.21s WALL (     333 calls)
     davcio       :      0.01s CPU      0.02s WALL (       9 calls)

     Parallel routines
     fft_scatter  :      1.03s CPU      1.21s WALL (     374 calls)
     EXX routines

     PWSCF        :     6.70s CPU         9.02s WALL


   This run was terminated on:  15:23:20  16Sep2011            

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