
     Program PWSCF v.6.0 (svn rev. 13217) starts on  3Jan2017 at 15:35:20 

     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     1 processors
     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

     gamma-point specific algorithms are used

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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        7153    7153   1789               455863   455863   57051


     Title: 
     TDDFPT CH4 Test                                                            


     bravais-lattice index     =            1
     lattice parameter (alat)  =      30.0000  a.u.
     unit-cell volume          =   27000.0000 (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-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  30.000000  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 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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        C              4.00     1.00000     C ( 1.00)
        H              1.00     1.00000     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) = (   0.0404914   0.0404914   0.0404914  )
         3           H   tau(   3) = (  -0.0404914  -0.0404914   0.0404914  )
         4           H   tau(   4) = (   0.0404914  -0.0404914  -0.0404914  )
         5           H   tau(   5) = (  -0.0404914   0.0404914  -0.0404914  )

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

     Dense  grid:   227932 G-vectors     FFT dimensions: (  96,  96,  96)

     Estimated max dynamical RAM per process >     164.66Mb

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.039302

     starting charge    7.99987, renormalised to    8.00000

     negative rho (up, down):  3.930E-02 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:   118.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.153E-02 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -15.61261627 Ry
     Harris-Foulkes estimate   =     -15.99153253 Ry
     estimated scf accuracy    <       0.55731226 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.103E-03 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -15.73681308 Ry
     Harris-Foulkes estimate   =     -15.83963051 Ry
     estimated scf accuracy    <       0.18806303 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.35E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.929E-04 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -15.77581384 Ry
     Harris-Foulkes estimate   =     -15.77833421 Ry
     estimated scf accuracy    <       0.00499913 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.25E-05,  avg # of iterations =  2.0

     negative rho (up, down):  3.189E-04 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -15.77711042 Ry
     Harris-Foulkes estimate   =     -15.77736409 Ry
     estimated scf accuracy    <       0.00055354 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.92E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.260E-05 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -15.77714188 Ry
     Harris-Foulkes estimate   =     -15.77714835 Ry
     estimated scf accuracy    <       0.00001356 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-07,  avg # of iterations =  3.0

     negative rho (up, down):  8.347E-08 0.000E+00

     total cpu time spent up to now is        5.7 secs

     total energy              =     -15.77714618 Ry
     Harris-Foulkes estimate   =     -15.77714970 Ry
     estimated scf accuracy    <       0.00000894 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.030E-08 0.000E+00

     total cpu time spent up to now is        6.3 secs

     total energy              =     -15.77714675 Ry
     Harris-Foulkes estimate   =     -15.77714700 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.9 secs

     total energy              =     -15.77714687 Ry
     Harris-Foulkes estimate   =     -15.77714688 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.5 secs

     total energy              =     -15.77714687 Ry
     Harris-Foulkes estimate   =     -15.77714688 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -15.77714687 Ry
     Harris-Foulkes estimate   =     -15.77714687 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.46E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.7 secs

     total energy              =     -15.77714687 Ry
     Harris-Foulkes estimate   =     -15.77714687 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 28526 PWs)   bands (ev):

   -16.9088  -9.3076  -9.3076  -9.3076

     highest occupied level (ev):    -9.3076

!    total energy              =     -15.77714687 Ry
     Harris-Foulkes estimate   =     -15.77714687 Ry
     estimated scf accuracy    <          5.8E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -46.10024465 Ry
     hartree contribution      =      23.71656347 Ry
     xc contribution           =      -6.06421408 Ry
     ewald contribution        =      12.67074838 Ry

     convergence has been achieved in  12 iterations

     Writing output data file CH4.save

     init_run     :      1.90s CPU      0.96s WALL (       1 calls)
     electrons    :     16.50s CPU      8.27s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.62s CPU      0.31s WALL (       1 calls)
     potinit      :      0.65s CPU      0.33s WALL (       1 calls)

     Called by electrons:
     c_bands      :      7.37s CPU      3.69s WALL (      12 calls)
     sum_band     :      3.39s CPU      1.70s WALL (      12 calls)
     v_of_rho     :      3.76s CPU      1.88s WALL (      13 calls)
     mix_rho      :      2.04s CPU      1.03s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.04s WALL (      25 calls)
     regterg      :      7.32s CPU      3.66s WALL (      12 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      7.23s CPU      3.62s WALL (      35 calls)
     g_psi        :      0.02s CPU      0.02s WALL (      22 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      34 calls)

     Called by h_psi:
     h_psi:pot    :      7.18s CPU      3.60s WALL (      35 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      35 calls)
     vloc_psi     :      7.16s CPU      3.58s WALL (      35 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      35 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      35 calls)
     fft          :      4.24s CPU      2.12s WALL (      51 calls)
     fftw         :      7.60s CPU      3.81s WALL (     168 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.99s CPU      0.51s WALL (     219 calls)

     PWSCF        :    18.58s CPU         9.33s WALL


   This run was terminated on:  15:35:29   3Jan2017            

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