
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 17:41:35 

     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
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


     gamma-point specific algorithms are used
     Message from routine setup :
     BEWARE: nonlinear core correction is not consistent with hybrid XC

     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         917     917    227                41757    41757    5201
     Max         920     920    230                41764    41764    5206
     Sum        3673    3673    917               167037   167037   20815



     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    =            1
     number of electrons       =        12.00 (up:   7.00, down:   5.00)
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     cutoff for Fock operator  =     320.0000  Ry
     convergence threshold     =      5.0E-04
     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    read from file:
     /home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
     MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
     Pseudo is Norm-conserving + core correction, Zval =  6.0
     RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
     Using radial grid of 1095 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000       ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.200

     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0547706   0.0547706   0.0547706  )
         2           O   tau(   2) = (  -0.0547706  -0.0547706  -0.0547706  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:    83519 G-vectors     FFT dimensions: (  72,  72,  72)

     Estimated max dynamical RAM per process >     109.15Mb

     Estimated total allocated dynamical RAM >     436.60Mb
     Generating pointlists ...
     new r_m :   0.0783 (alat units)  0.9392 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000243    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000323
     Check: negative starting charge=(component2):   -0.000215

     starting charge   12.00000, renormalised to   12.00000

     negative rho (up, down):  3.227E-04 2.151E-04
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:    27.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

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

     Davidson diagonalization with overlap
     ethr =  4.64E-04,  avg # of iterations =  3.5

     negative rho (up, down):  4.955E-05 3.489E-05

     total cpu time spent up to now is        1.8 secs

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -32.6923 -20.7799 -14.1739 -13.2354 -13.2354  -6.4849  -6.4849   1.4054

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -30.5093 -18.7553 -12.1688 -11.3460 -11.3460  -4.5457  -4.5457  -1.6747

     highest occupied, lowest unoccupied level (ev):    -6.4849   -4.5457

     total energy              =     -67.95768707 Ry
     Harris-Foulkes estimate   =     -67.95565441 Ry
     estimated scf accuracy    <       0.05495672 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration #  2     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.58E-04,  avg # of iterations =  2.0

     negative rho (up, down):  3.503E-06 2.069E-06

     total cpu time spent up to now is        2.4 secs

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -32.8249 -19.9727 -13.1691 -13.0931 -13.0931  -6.1958  -6.1958   1.5018

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -31.2635 -18.0524 -11.8385 -11.1950 -11.1950  -3.9955  -3.9954  -1.6520

     highest occupied, lowest unoccupied level (ev):    -6.1958   -3.9955

     total energy              =     -67.96920647 Ry
     Harris-Foulkes estimate   =     -67.96567941 Ry
     estimated scf accuracy    <       0.00293416 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.03 Bohr mag/cell

     iteration #  3     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-05,  avg # of iterations =  5.5

     Magnetic moment per site:
     atom:    1    charge:    2.8857    magn:    0.5566    constr:    0.0000
     atom:    2    charge:    2.8874    magn:    0.5559    constr:    0.0000

     total cpu time spent up to now is        3.1 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -32.6782 -19.9898 -13.0944 -13.0875 -13.0875  -6.2606  -6.2606  -1.7574

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -31.3269 -18.1041 -12.0181 -11.1600 -11.1600  -3.9296  -3.9296  -1.6556

     highest occupied, lowest unoccupied level (ev):    -6.2606   -3.9296

!    total energy              =     -67.96998179 Ry
     Harris-Foulkes estimate   =     -67.96959227 Ry
     estimated scf accuracy    <       0.00027622 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.04 Bohr mag/cell

     convergence has been achieved in   3 iterations

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        4.2 secs

     per-process dynamical memory:    37.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is        8.5 secs

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -35.8943 -22.8334 -15.0707 -15.0707 -14.6175  -7.8912  -7.8912  -1.5396

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000     band energies (ev):

   -34.1708 -20.1010 -13.4421 -12.0386 -12.0386  -2.7086  -2.7086  -1.4497

     highest occupied, lowest unoccupied level (ev):    -7.8912   -2.7086

     total energy              =     -66.83412171 Ry
     Harris-Foulkes estimate   =     -66.83460703 Ry
     estimated scf accuracy    <       0.00106600 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.07 Bohr mag/cell

     iteration #  2     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.88E-06,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    2.8728    magn:    0.5748    constr:    0.0000
     atom:    2    charge:    2.8792    magn:    0.5721    constr:    0.0000

     total cpu time spent up to now is       11.7 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -35.9920 -22.9264 -15.1590 -15.1590 -14.7050  -8.0044  -8.0044  -1.5335

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -34.2588 -20.1705 -13.5272 -12.0975 -12.0975  -2.7727  -2.7726  -1.4565

     highest occupied, lowest unoccupied level (ev):    -8.0044   -2.7727

!    total energy              =     -66.83428296 Ry
     Harris-Foulkes estimate   =     -66.83433428 Ry
     estimated scf accuracy    <       0.00015276 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.08 Bohr mag/cell

     convergence has been achieved in   2 iterations

!!   total energy              =     -66.83465568 Ry
     Harris-Foulkes estimate   =     -66.83470701 Ry
     est. exchange err (dexx)  =       0.00037273 Ry
     - averaged Fock potential =       5.57811532 Ry
     + Fock energy             =      -2.79328023 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =    -0.01631496   -0.01631496   -0.01631496
     atom    2 type  1   force =     0.01631496    0.01631496    0.01631496

     Total force =     0.039963     Total SCF correction =     0.024559
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file o2.save

     init_run     :      0.65s CPU      0.81s WALL (       1 calls)
     electrons    :      7.82s CPU      9.89s WALL (       2 calls)
     forces       :      0.55s CPU      0.63s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.09s WALL (       1 calls)
     potinit      :      0.37s CPU      0.43s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.63s CPU      7.26s WALL (       6 calls)
     sum_band     :      0.31s CPU      0.40s WALL (       6 calls)
     v_of_rho     :      2.46s CPU      2.85s WALL (       7 calls)
     mix_rho      :      0.07s CPU      0.08s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (      34 calls)
     regterg      :      5.60s CPU      7.23s WALL (      12 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      5.48s CPU      7.12s WALL (      57 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      43 calls)
     rdiaghg      :      0.02s CPU      0.01s WALL (      51 calls)

     Called by h_psi:
     h_psi:pot    :      0.93s CPU      1.16s WALL (      57 calls)
     h_psi:calbec :      0.03s CPU      0.06s WALL (      57 calls)
     vloc_psi     :      0.86s CPU      1.07s WALL (      57 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (      57 calls)

     General routines
     calbec       :      0.04s CPU      0.08s WALL (      71 calls)
     fft          :      0.77s CPU      1.09s WALL (     158 calls)
     fftw         :      0.86s CPU      1.11s WALL (     356 calls)
     fftc         :      3.86s CPU      5.11s WALL (     821 calls)
     fftcw        :      0.46s CPU      0.68s WALL (     187 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      2.94s CPU      4.78s WALL (    1522 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.10s CPU      0.14s WALL (       2 calls)
     vexx         :      4.55s CPU      5.95s WALL (      15 calls)
     exxenergy    :      0.97s CPU      1.22s WALL (       3 calls)

     PWSCF        :    10.67s CPU        13.36s WALL


   This run was terminated on:  17:41:48   6Dec2016            

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