
     Program PWSCF v.6.3 starts on  7Sep2018 at 16: 9:19 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = B3LYP ( 7 12  9  7 0 0)
     EXX-fraction              =        0.20
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     gamma-point specific algorithms are used

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

     EXX: grid of k+q points same as grid of k-points
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         396     396     98                16878    16878    2106
     Max         400     400    100                16882    16882    2112
     Sum        3181    3181    793               135043   135043   16879
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     cutoff for Fock operator  =      25.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = B3LYP ( 7 12  9  7 0 0)
     EXX-fraction              =        0.20

     celldm(1)=  20.000000  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:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.blyp-vbc.UPF
     MD5 check sum: 9f69c4be9c953ebedf8d3f0f2c1bb6b2
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  243 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.blyp-mt.UPF
     MD5 check sum: 5aa8d16ceb87b813020aee8770634e15
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  279 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00800     H ( 1.00)
        C              4.00    12.01100     C ( 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) = (   0.0607371   0.0607371   0.0607371  )
         3           H   tau(   3) = (  -0.0607371  -0.0607371   0.0607371  )
         4           H   tau(   4) = (   0.0607371  -0.0607371  -0.0607371  )
         5           H   tau(   5) = (  -0.0607371   0.0607371  -0.0607371  )

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

     Dense  grid:    67522 G-vectors     FFT dimensions: (  64,  64,  64)

     Estimated max dynamical RAM per process >      11.25 MB

     Estimated total dynamical RAM >      90.01 MB

     Initial potential from superposition of free atoms

     starting charge    7.99991, renormalised to    8.00000

     negative rho (up, down):  2.900E-02 0.000E+00
     Starting wfcs are    8 randomized atomic wfcs +   12 random wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  9.0

     negative rho (up, down):  8.438E-03 0.000E+00

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.73424183 Ry
     Harris-Foulkes estimate   =     -16.03209624 Ry
     estimated scf accuracy    <       0.48475811 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.06E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.313E-03 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.84156446 Ry
     Harris-Foulkes estimate   =     -15.92879775 Ry
     estimated scf accuracy    <       0.17374058 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-03,  avg # of iterations =  2.0

     negative rho (up, down):  8.443E-05 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.87870972 Ry
     Harris-Foulkes estimate   =     -15.87841966 Ry
     estimated scf accuracy    <       0.00391377 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.438E-04 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.87965148 Ry
     Harris-Foulkes estimate   =     -15.87971069 Ry
     estimated scf accuracy    <       0.00014222 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-06,  avg # of iterations =  3.0

     negative rho (up, down):  7.394E-07 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.87966833 Ry
     Harris-Foulkes estimate   =     -15.87967230 Ry
     estimated scf accuracy    <       0.00001285 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.515E-08 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.87967024 Ry
     Harris-Foulkes estimate   =     -15.87966984 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.87967025 Ry
     Harris-Foulkes estimate   =     -15.87967027 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.87967025 Ry
     Harris-Foulkes estimate   =     -15.87967025 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.87967029 Ry
     Harris-Foulkes estimate   =     -15.87967025 Ry
     estimated scf accuracy    <          7.5E-10 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.43E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -17.0714  -9.1411  -9.1411  -9.1411  -0.5090   0.7630   1.0262   1.0262
     1.0262   1.1917   1.1917   1.9084   1.9084   1.9084   2.2904   2.2904
     2.2904   2.3982   2.4927   2.6035

     highest occupied, lowest unoccupied level (ev):    -9.1411   -0.5090

!    total energy              =     -15.87967032 Ry
     Harris-Foulkes estimate   =     -15.87967029 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     convergence has been achieved in  10 iterations

     Using ACE for calculation of exact exchange

     EXX grid:     8440 G-vectors     FFT dimensions: (  32,  32,  32)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.43E-12,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.86327202 Ry
     Harris-Foulkes estimate   =     -15.86330538 Ry
     estimated scf accuracy    <       0.00007332 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.16E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -15.86327206 Ry
     Harris-Foulkes estimate   =     -15.86327678 Ry
     estimated scf accuracy    <       0.00000617 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.71E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -15.86327171 Ry
     Harris-Foulkes estimate   =     -15.86327349 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -15.86327119 Ry
     Harris-Foulkes estimate   =     -15.86327190 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -18.9609 -10.3089 -10.3089 -10.3089  -0.2830   0.9621   1.1709   1.1709
     1.1709   1.2530   1.2531   2.1791   2.1791   2.1791   2.4427   2.4427
     2.4427   2.5394   2.5647   2.6436

     highest occupied, lowest unoccupied level (ev):   -10.3089   -0.2830

!    total energy              =     -15.86327091 Ry
     Harris-Foulkes estimate   =     -15.86327119 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     convergence has been achieved in   5 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.86331094 Ry
     Harris-Foulkes estimate   =     -15.86331122 Ry
     est. exchange err (dexx)  =       0.00004003 Ry
     - averaged Fock potential =       2.31559180 Ry
     + Fock energy (ACE)       =      -1.15842279 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.86331354 Ry
     Harris-Foulkes estimate   =     -15.86331399 Ry
     estimated scf accuracy    <       0.00000047 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.86331332 Ry
     Harris-Foulkes estimate   =     -15.86331357 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.93E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.86331332 Ry
     Harris-Foulkes estimate   =     -15.86331332 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -18.9592 -10.3085 -10.3085 -10.3085  -0.2814   0.9634   1.1718   1.1718
     1.1718   1.2535   1.2535   2.1809   2.1809   2.1809   2.4434   2.4434
     2.4434   2.5401   2.5651   2.6440

     highest occupied, lowest unoccupied level (ev):   -10.3085   -0.2814

!    total energy              =     -15.86331332 Ry
     Harris-Foulkes estimate   =     -15.86331332 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.86331355 Ry
     Harris-Foulkes estimate   =     -15.86331355 Ry
     est. exchange err (dexx)  =       0.00000024 Ry
     - averaged Fock potential =       2.31699631 Ry
     + Fock energy (ACE)       =      -1.15857376 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        1.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.46E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     estimated scf accuracy    <          2.7E-10 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -18.9590 -10.3085 -10.3085 -10.3085  -0.2813   0.9635   1.1719   1.1719
     1.1719   1.2535   1.2535   2.1811   2.1811   2.1811   2.4434   2.4434
     2.4434   2.5402   2.5651   2.6440

     highest occupied, lowest unoccupied level (ev):   -10.3085   -0.2813

!    total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     estimated scf accuracy    <          2.9E-11 Ry

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     est. exchange err (dexx)  =          2.3E-09 Ry
     - averaged Fock potential =       2.31716477 Ry
     + Fock energy (ACE)       =      -1.15859101 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -18.9590 -10.3085 -10.3085 -10.3085  -0.2813   0.9635   1.1719   1.1719
     1.1719   1.2535   1.2535   2.1811   2.1811   2.1811   2.4434   2.4434
     2.4434   2.5402   2.5651   2.6440

     highest occupied, lowest unoccupied level (ev):   -10.3085   -0.2813

!    total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     estimated scf accuracy    <          8.3E-11 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -15.86331358 Ry
     Harris-Foulkes estimate   =     -15.86331358 Ry
     est. exchange err (dexx)  =          4.0E-11 Ry
     - averaged Fock potential =       2.31718542 Ry
     + Fock energy (ACE)       =      -1.15859440 Ry

     EXX self-consistency reached

     Writing output data file CH4.save/
 
     init_run     :      0.07s CPU      0.08s WALL (       1 calls)
     electrons    :      1.03s CPU      1.06s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.55s CPU      0.57s WALL (      23 calls)
     sum_band     :      0.12s CPU      0.12s WALL (      23 calls)
     v_of_rho     :      0.33s CPU      0.33s WALL (      25 calls)
     mix_rho      :      0.05s CPU      0.05s WALL (      23 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      47 calls)
     regterg      :      0.55s CPU      0.56s WALL (      23 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.43s CPU      0.45s WALL (      86 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      62 calls)
     rdiaghg      :      0.04s CPU      0.04s WALL (      81 calls)

     Called by h_psi:
     h_psi:pot    :      0.42s CPU      0.43s WALL (      86 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      86 calls)
     vloc_psi     :      0.41s CPU      0.42s WALL (      86 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      86 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     152 calls)
     fft          :      0.13s CPU      0.14s WALL (     193 calls)
     ffts         :      0.02s CPU      0.02s WALL (      23 calls)
     fftw         :      0.42s CPU      0.43s WALL (    1468 calls)
     fftc         :      0.03s CPU      0.03s WALL (     400 calls)
     fftcw        :      0.01s CPU      0.01s WALL (     200 calls)
 
     Parallel routines
     fft_scatt_xy :      0.12s CPU      0.12s WALL (    2284 calls)
     fft_scatt_yz :      0.21s CPU      0.19s WALL (    2284 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.01s CPU      0.01s WALL (       5 calls)
     vexx         :      0.05s CPU      0.05s WALL (       5 calls)
     matcalc      :      0.01s CPU      0.01s WALL (      66 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (       5 calls)
     vexxace      :      0.01s CPU      0.02s WALL (      52 calls)
     aceinit      :      0.06s CPU      0.06s WALL (       5 calls)
 
     PWSCF        :      1.24s CPU      1.28s WALL

 
   This run was terminated on:  16: 9:21   7Sep2018            

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