
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 3 

     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

     Serial version
     Reading input from uspp-hyb-g.in
Warning: card  &IONS ignored
Warning: card  / ignored

     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      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

     gamma-point specific algorithms are used
EXX: grid of k+q points same as grid of k-points

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1137    1137    293                29039    29039    3743



     bravais-lattice index     =            1
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =        10.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     cutoff for Fock operator  =     100.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25

     celldm(1)=  12.000000  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:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for O  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 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
        C              4.00    16.00000     C ( 1.00)
        O              6.00    16.00000     O ( 1.00)

      6 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0512746   0.0512746   0.0512746  )
         2           O   tau(   2) = (  -0.0512746  -0.0512746  -0.0512746  )

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

     Dense  grid:    14520 G-vectors     FFT dimensions: (  40,  40,  40)
     Real space treatment of Q(r)

     Estimated max dynamical RAM per process >      44.62 MB

     Initializing real-space augmentation for DENSE grid

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.054074

     starting charge    9.99995, renormalised to   10.00000

     negative rho (up, down):  5.407E-02 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    11.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  6.976E-02 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -43.13119549 Ry
     Harris-Foulkes estimate   =     -43.23769526 Ry
     estimated scf accuracy    <       0.17491573 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.203E-02 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -43.12950665 Ry
     Harris-Foulkes estimate   =     -43.22385705 Ry
     estimated scf accuracy    <       0.19381667 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.141E-02 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -43.17818417 Ry
     Harris-Foulkes estimate   =     -43.18883265 Ry
     estimated scf accuracy    <       0.02868813 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.140E-02 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -43.18242514 Ry
     Harris-Foulkes estimate   =     -43.18249213 Ry
     estimated scf accuracy    <       0.00024071 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  3.0

     negative rho (up, down):  6.147E-02 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -43.18256560 Ry
     Harris-Foulkes estimate   =     -43.18257318 Ry
     estimated scf accuracy    <       0.00001514 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-07,  avg # of iterations =  2.0

     negative rho (up, down):  6.143E-02 0.000E+00

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1872 PWs)   bands (ev):

   -28.9358 -13.3509 -11.2006 -11.2006  -8.3412  -1.3785  -1.3785  -1.0132

     highest occupied, lowest unoccupied level (ev):    -8.3412   -1.3785

!    total energy              =     -43.18257056 Ry
     Harris-Foulkes estimate   =     -43.18257045 Ry
     estimated scf accuracy    <       0.00000039 Ry

     convergence has been achieved in   6 iterations
     Initializing real-space augmentation for EXX grid
        EXX grid -> DENSE grid

     ACE energy    -4.06210610

     negative rho (up, down):  6.143E-02 0.000E+00

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:    22.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-07,  avg # of iterations =  4.0

     negative rho (up, down):  7.371E-02 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -43.51786724 Ry
     Harris-Foulkes estimate   =     -43.55229058 Ry
     estimated scf accuracy    <       0.04301012 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-04,  avg # of iterations =  3.0

     negative rho (up, down):  6.821E-02 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -43.13414973 Ry
     Harris-Foulkes estimate   =     -43.21340873 Ry
     estimated scf accuracy    <       0.23654851 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-04,  avg # of iterations =  2.0

     negative rho (up, down):  6.663E-02 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -43.15729261 Ry
     Harris-Foulkes estimate   =     -43.15923650 Ry
     estimated scf accuracy    <       0.01336611 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.310E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -43.15451868 Ry
     Harris-Foulkes estimate   =     -43.15748882 Ry
     estimated scf accuracy    <       0.00715439 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.15E-05,  avg # of iterations =  1.0

     negative rho (up, down):  6.268E-02 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -43.15556399 Ry
     Harris-Foulkes estimate   =     -43.15559995 Ry
     estimated scf accuracy    <       0.00008426 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.43E-07,  avg # of iterations =  2.0

     negative rho (up, down):  6.238E-02 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -43.15559090 Ry
     Harris-Foulkes estimate   =     -43.15560049 Ry
     estimated scf accuracy    <       0.00000522 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-08,  avg # of iterations =  2.0

     negative rho (up, down):  6.230E-02 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -43.15559368 Ry
     Harris-Foulkes estimate   =     -43.15559601 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-08,  avg # of iterations =  2.0

     negative rho (up, down):  6.230E-02 0.000E+00

     total cpu time spent up to now is        3.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1872 PWs)   bands (ev):

   -31.9239 -15.1302 -12.4280 -12.4280  -9.5689  -0.8127  -0.5495  -0.5495

     highest occupied, lowest unoccupied level (ev):    -9.5689   -0.8127

!    total energy              =     -43.15559586 Ry
     Harris-Foulkes estimate   =     -43.15559596 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     convergence has been achieved in   8 iterations

     ACE energy    -4.07267230

     total energy              =     -43.15576936 Ry
     Harris-Foulkes estimate   =     -43.15576947 Ry
     est. exchange err (dexx)  =       0.00017351 Ry
     - averaged Fock potential =       4.06721570 Ry
     + Fock energy             =      -2.03633615 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        3.6 secs

     per-process dynamical memory:    16.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-08,  avg # of iterations =  3.0

     negative rho (up, down):  6.242E-02 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -43.15578202 Ry
     Harris-Foulkes estimate   =     -43.15579363 Ry
     estimated scf accuracy    <       0.00001906 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-07,  avg # of iterations =  2.0

     negative rho (up, down):  6.237E-02 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =     -43.15578947 Ry
     Harris-Foulkes estimate   =     -43.15580514 Ry
     estimated scf accuracy    <       0.00003108 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-07,  avg # of iterations =  2.0

     negative rho (up, down):  6.240E-02 0.000E+00

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1872 PWs)   bands (ev):

   -31.9280 -15.1291 -12.4267 -12.4267  -9.5804  -0.8121  -0.5410  -0.5410

     highest occupied, lowest unoccupied level (ev):    -9.5804   -0.8121

!    total energy              =     -43.15579750 Ry
     Harris-Foulkes estimate   =     -43.15579709 Ry
     estimated scf accuracy    <       0.00000020 Ry

     convergence has been achieved in   3 iterations

     ACE energy    -4.07391030

     total energy              =     -43.15580017 Ry
     Harris-Foulkes estimate   =     -43.15579977 Ry
     est. exchange err (dexx)  =       0.00000267 Ry
     - averaged Fock potential =       4.07328863 Ry
     + Fock energy             =      -2.03695515 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        4.3 secs

     per-process dynamical memory:    16.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-07,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  2.0

     negative rho (up, down):  6.239E-02 0.000E+00

     total cpu time spent up to now is        4.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1872 PWs)   bands (ev):

   -31.9238 -15.1251 -12.4235 -12.4235  -9.5820  -0.8122  -0.5388  -0.5388

     highest occupied, lowest unoccupied level (ev):    -9.5820   -0.8122

!    total energy              =     -43.15580225 Ry
     Harris-Foulkes estimate   =     -43.15580260 Ry
     estimated scf accuracy    <       0.00000014 Ry

     convergence has been achieved in   1 iterations

     ACE energy    -4.07385587

!!   total energy              =     -43.15580231 Ry
     Harris-Foulkes estimate   =     -43.15580267 Ry
     est. exchange err (dexx)  =       0.00000006 Ry
     - averaged Fock potential =       4.07388302 Ry
     + Fock energy             =      -2.03692793 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.14993945    0.14993945    0.14993945
     atom    2 type  2   force =    -0.14993945   -0.14993945   -0.14993945

     Total force =     0.367275     Total SCF correction =     0.000541

     Writing output data file pwscf.save

     init_run     :      0.65s CPU      0.67s WALL (       1 calls)
     electrons    :      3.08s CPU      3.18s WALL (       4 calls)
     forces       :      0.04s CPU      0.04s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.08s CPU      0.08s WALL (       1 calls)
     realus       :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.71s CPU      0.72s WALL (      19 calls)
     sum_band     :      0.19s CPU      0.20s WALL (      19 calls)
     v_of_rho     :      2.29s CPU      2.30s WALL (      20 calls)
     newd         :      0.00s CPU      0.00s WALL (      19 calls)
     mix_rho      :      0.07s CPU      0.07s WALL (      19 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.05s WALL (      75 calls)
     regterg      :      0.69s CPU      0.70s WALL (      19 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      19 calls)
     addusdens    :      0.00s CPU      0.01s WALL (      19 calls)

     Called by *egterg:
     h_psi        :      0.58s CPU      0.57s WALL (      63 calls)
     s_psi        :      0.01s CPU      0.02s WALL (      63 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      43 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (      58 calls)

     Called by h_psi:
     h_psi:pot    :      0.56s CPU      0.55s WALL (      63 calls)
     h_psi:calbec :      0.03s CPU      0.03s WALL (      63 calls)
     vloc_psi     :      0.50s CPU      0.50s WALL (      63 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (      63 calls)

     General routines
     calbec       :      0.06s CPU      0.07s WALL (     148 calls)
     fft          :      0.37s CPU      0.39s WALL (     217 calls)
     fftw         :      0.54s CPU      0.53s WALL (     506 calls)
     fftc         :      0.34s CPU      0.38s WALL (     192 calls)
     fftcw        :      0.07s CPU      0.07s WALL (      64 calls)


     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.74s CPU      0.80s WALL (       4 calls)
     vexx         :      0.70s CPU      0.75s WALL (       4 calls)
     matcalc      :      0.01s CPU      0.02s WALL (      58 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (       4 calls)
     vexxace      :      0.02s CPU      0.03s WALL (      47 calls)
     aceinit      :      0.70s CPU      0.75s WALL (       4 calls)

     EXX+US  routines
     becxx        :      0.00s CPU      0.00s WALL (       4 calls)
     addusxx      :      0.08s CPU      0.07s WALL (     192 calls)
     newdxx       :      0.06s CPU      0.05s WALL (     192 calls)
     nlxx_pot     :      0.02s CPU      0.03s WALL (      32 calls)

     PWSCF        :     4.82s CPU         4.99s WALL


   This run was terminated on:  10:16: 8  12Jul2017            

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