
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:57:36 

     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
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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

     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         342     342     86                 9600     9600    1200
     Max         343     343     88                 9601     9601    1201
     Sum        1369    1369    349                38401    38401    4801



     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.3935  a.u.
     unit-cell volume          =    1122.7530 (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     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     celldm(1)=  10.393490  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 C  read from file:
     /home/pietro/espresso-svn/pseudo/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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.1154700   0.1154700   0.1154700  )
         3           H   tau(   3) = (   0.1154700  -0.1154700  -0.1154700  )
         4           H   tau(   4) = (  -0.1154700  -0.1154700   0.1154700  )
         5           H   tau(   5) = (  -0.1154700   0.1154700  -0.1154700  )

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

     Dense  grid:    38401 G-vectors     FFT dimensions: (  45,  45,  45)

     Estimated max dynamical RAM per process >       6.05Mb

     Estimated total allocated dynamical RAM >      24.21Mb

     Initial potential from superposition of free atoms

     starting charge    7.99987, renormalised to    8.00000

     negative rho (up, down):  6.754E-05 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     8.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.688E-05 0.000E+00

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.72299284 Ry
     Harris-Foulkes estimate   =     -16.24167544 Ry
     estimated scf accuracy    <       0.73970113 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.25E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.126E-06 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.90104188 Ry
     Harris-Foulkes estimate   =     -16.05344036 Ry
     estimated scf accuracy    <       0.28472888 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.632E-06 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.95829851 Ry
     Harris-Foulkes estimate   =     -15.96126239 Ry
     estimated scf accuracy    <       0.00609483 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.62E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.96003305 Ry
     Harris-Foulkes estimate   =     -15.96055139 Ry
     estimated scf accuracy    <       0.00112167 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.96010994 Ry
     Harris-Foulkes estimate   =     -15.96017876 Ry
     estimated scf accuracy    <       0.00016814 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.96010977 Ry
     Harris-Foulkes estimate   =     -15.96012796 Ry
     estimated scf accuracy    <       0.00002086 Ry

     iteration #  7     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.96010994 Ry
     Harris-Foulkes estimate   =     -15.96011051 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration #  8     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4801 PWs)   bands (ev):

   -15.8470  -8.3286  -8.3286  -8.3286

     highest occupied level (ev):    -8.3286

!    total energy              =     -15.96011028 Ry
     Harris-Foulkes estimate   =     -15.96011056 Ry
     estimated scf accuracy    <       0.00000036 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -25.55950622 Ry
     hartree contribution      =      13.80091180 Ry
     xc contribution           =      -6.15430396 Ry
     ewald contribution        =       1.95278810 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00282754   -0.00282754   -0.00282754
     atom    3 type  2   force =    -0.00282754    0.00282754    0.00282754
     atom    4 type  2   force =     0.00282754    0.00282754   -0.00282754
     atom    5 type  2   force =     0.00282754   -0.00282754    0.00282754

     Total force =     0.009795     Total SCF correction =     0.000349

     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =     -15.9601102806 Ry

     new trust radius        =       0.0048974469 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000
H        0.115197951   0.115197951   0.115197951
H        0.115197951  -0.115197951  -0.115197951
H       -0.115197951  -0.115197951   0.115197951
H       -0.115197951   0.115197951  -0.115197951



     Writing output data file ch4.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  1.249E-06 0.000E+00

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    12.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  3.403E-08 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.96016073 Ry
     Harris-Foulkes estimate   =     -15.96018024 Ry
     estimated scf accuracy    <       0.00002950 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.96016925 Ry
     Harris-Foulkes estimate   =     -15.96017629 Ry
     estimated scf accuracy    <       0.00001361 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4801 PWs)   bands (ev):

   -15.8648  -8.3383  -8.3383  -8.3383

     highest occupied level (ev):    -8.3383

!    total energy              =     -15.96017194 Ry
     Harris-Foulkes estimate   =     -15.96017192 Ry
     estimated scf accuracy    <       0.00000006 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -25.63027657 Ry
     hartree contribution      =      13.83561793 Ry
     xc contribution           =      -6.16077881 Ry
     ewald contribution        =       1.99526551 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00086600   -0.00086600   -0.00086600
     atom    3 type  2   force =    -0.00086600    0.00086600    0.00086600
     atom    4 type  2   force =     0.00086600    0.00086600   -0.00086600
     atom    5 type  2   force =     0.00086600   -0.00086600    0.00086600

     Total force =     0.003000     Total SCF correction =     0.000045

     bfgs converged in   2 scf cycles and   1 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03)

     End of BFGS Geometry Optimization

     Final energy   =     -15.9601719377 Ry
Begin final coordinates

ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000
H        0.115197951   0.115197951   0.115197951
H        0.115197951  -0.115197951  -0.115197951
H       -0.115197951  -0.115197951   0.115197951
H       -0.115197951   0.115197951  -0.115197951
End final coordinates



     Writing output data file ch4.save

     init_run     :      0.11s CPU      0.15s WALL (       1 calls)
     electrons    :      0.34s CPU      0.45s WALL (       2 calls)
     update_pot   :      0.03s CPU      0.04s WALL (       1 calls)
     forces       :      0.04s CPU      0.04s WALL (       2 calls)

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

     Called by electrons:
     c_bands      :      0.20s CPU      0.24s WALL (      11 calls)
     sum_band     :      0.06s CPU      0.08s WALL (      11 calls)
     v_of_rho     :      0.06s CPU      0.07s WALL (      13 calls)
     mix_rho      :      0.02s CPU      0.04s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      23 calls)
     cegterg      :      0.20s CPU      0.23s WALL (      11 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.18s CPU      0.21s WALL (      35 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      23 calls)
     cdiaghg      :      0.01s CPU      0.00s WALL (      33 calls)

     Called by h_psi:
     h_psi:pot    :      0.18s CPU      0.21s WALL (      35 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      35 calls)
     vloc_psi     :      0.18s CPU      0.21s WALL (      35 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      35 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      43 calls)
     fft          :      0.06s CPU      0.06s WALL (      55 calls)
     fftw         :      0.17s CPU      0.23s WALL (     324 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.04s CPU      0.10s WALL (     379 calls)

     PWSCF        :     0.68s CPU         0.88s WALL


   This run was terminated on:  13:57:37   7Dec2016            

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