
     Program PWSCF v.6.3rc starts on 22Jun2018 at 16: 2:25 

     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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from b3lyp-O.in

     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
     Message from routine setup:
     the system is metallic, specify occupations

     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    =            2
     number of electrons       =         7.00 (up:   4.00, down:   3.00)
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     cutoff for Fock operator  =     160.0000  Ry
     convergence threshold     =      1.0E-07
     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)=  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 H  read from file:
     /home/giannozz/espresso/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
     MD5 check sum: 56e1d0303bbd12a0d1bfe34f0c06793f
     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 O  read from file:
     /home/giannozz/espresso/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
     MD5 check sum: c7cec848fda3f6555dda80a14d559813
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  285 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        O              6.00    16.00000     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        H            0.000
        O            0.000

      6 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           O   tau(   2) = (   0.0944863   0.0944863   0.0944863  )

     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 >      34.14 MB

     Estimated total dynamical RAM >     136.55 MB
     Generating pointlists ...
     new r_m :   0.0675 (alat units)  0.8101 (a.u.) for type    1
     new r_m :   0.0675 (alat units)  0.8101 (a.u.) for type    2

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.002976
     Check: negative starting charge=(component2):   -0.002976

     starting charge    6.99999, renormalised to    7.00000

     negative rho (up, down):  2.976E-03 2.976E-03
     Starting wfcs are    5 randomized atomic wfcs

     total cpu time spent up to now is        1.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  6.047E-04 6.847E-04

     total cpu time spent up to now is        3.1 secs

     total energy              =     -32.96613456 Ry
     Harris-Foulkes estimate   =     -33.01990186 Ry
     estimated scf accuracy    <       0.20418026 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.00 Bohr mag/cell

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-03,  avg # of iterations =  3.0

     negative rho (up, down):  2.434E-04 2.799E-04

     total cpu time spent up to now is        4.4 secs

     total energy              =     -33.00505448 Ry
     Harris-Foulkes estimate   =     -33.04826760 Ry
     estimated scf accuracy    <       0.09396590 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.03 Bohr mag/cell

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.296E-07 4.811E-07

     total cpu time spent up to now is        5.6 secs

     total energy              =     -33.03233397 Ry
     Harris-Foulkes estimate   =     -33.03011857 Ry
     estimated scf accuracy    <       0.00696642 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.04 Bohr mag/cell

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.95E-05,  avg # of iterations =  2.0

     negative rho (up, down):  2.605E-09 1.312E-08

     total cpu time spent up to now is        6.8 secs

     total energy              =     -33.03384962 Ry
     Harris-Foulkes estimate   =     -33.03382955 Ry
     estimated scf accuracy    <       0.00015697 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.06 Bohr mag/cell

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-06,  avg # of iterations =  2.5

     negative rho (up, down):  6.108E-08 1.287E-07

     total cpu time spent up to now is        8.5 secs

     total energy              =     -33.03391760 Ry
     Harris-Foulkes estimate   =     -33.03389756 Ry
     estimated scf accuracy    <       0.00001838 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.06 Bohr mag/cell

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.2 secs

     total energy              =     -33.03392575 Ry
     Harris-Foulkes estimate   =     -33.03392403 Ry
     estimated scf accuracy    <       0.00000094 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.06 Bohr mag/cell

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-08,  avg # of iterations =  2.5
 
     Magnetic moment per site:
     atom:    1    charge:    0.4042    magn:   -0.0075    constr:    0.0000
     atom:    2    charge:    2.1919    magn:    0.3904    constr:    0.0000

     total cpu time spent up to now is       11.5 secs

     End of self-consistent calculation

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


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

   -24.4489 -10.9992  -9.5161  -7.5273

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


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

   -22.7705 -10.4066  -6.9156  -5.6002

     highest occupied, lowest unoccupied level (ev):    -6.9156   -5.6002

!    total energy              =     -33.03392620 Ry
     Harris-Foulkes estimate   =     -33.03392605 Ry
     estimated scf accuracy    <       0.00000009 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     convergence has been achieved in   7 iterations

     Using ACE for calculation of exact exchange

     EXX grid:    29447 G-vectors     FFT dimensions: (  50,  50,  50)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       12.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       14.6 secs

     total energy              =     -32.99017826 Ry
     Harris-Foulkes estimate   =     -32.99027132 Ry
     estimated scf accuracy    <       0.00017057 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.8 secs

     total energy              =     -32.99019366 Ry
     Harris-Foulkes estimate   =     -32.99021309 Ry
     estimated scf accuracy    <       0.00003181 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       17.1 secs

     total energy              =     -32.99020134 Ry
     Harris-Foulkes estimate   =     -32.99020390 Ry
     estimated scf accuracy    <       0.00000488 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-08,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4029    magn:   -0.0082    constr:    0.0000
     atom:    2    charge:    2.1866    magn:    0.3912    constr:    0.0000

     total cpu time spent up to now is       18.5 secs

     End of self-consistent calculation

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


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

   -27.1265 -12.4555 -11.1257  -9.0607

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


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

   -24.9824 -11.7634  -8.3398  -4.0994

     highest occupied, lowest unoccupied level (ev):    -8.3398   -4.0994

!    total energy              =     -32.99020229 Ry
     Harris-Foulkes estimate   =     -32.99020229 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -32.99026277 Ry
     Harris-Foulkes estimate   =     -32.99026276 Ry
     est. exchange err (dexx)  =       0.00006047 Ry
     - averaged Fock potential =       2.80453060 Ry
     + Fock energy (ACE)       =      -1.40368925 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       19.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is       21.1 secs

     total energy              =     -32.99026727 Ry
     Harris-Foulkes estimate   =     -32.99026836 Ry
     estimated scf accuracy    <       0.00000178 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.1 secs

     total energy              =     -32.99026762 Ry
     Harris-Foulkes estimate   =     -32.99026796 Ry
     estimated scf accuracy    <       0.00000061 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-09,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4028    magn:   -0.0084    constr:    0.0000
     atom:    2    charge:    2.1864    magn:    0.3918    constr:    0.0000

     total cpu time spent up to now is       24.9 secs

     End of self-consistent calculation

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


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

   -27.1286 -12.4541 -11.1222  -9.0610

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


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

   -24.9776 -11.7603  -8.3351  -4.0904

     highest occupied, lowest unoccupied level (ev):    -8.3351   -4.0904

!    total energy              =     -32.99026777 Ry
     Harris-Foulkes estimate   =     -32.99026778 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -32.99026830 Ry
     Harris-Foulkes estimate   =     -32.99026831 Ry
     est. exchange err (dexx)  =       0.00000053 Ry
     - averaged Fock potential =       2.80768164 Ry
     + Fock energy (ACE)       =      -1.40399293 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       25.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-09,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.74E-10,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4028    magn:   -0.0085    constr:    0.0000
     atom:    2    charge:    2.1864    magn:    0.3919    constr:    0.0000

     total cpu time spent up to now is       27.3 secs

     End of self-consistent calculation

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


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

   -27.1276 -12.4533 -11.1207  -9.0601

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


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

   -24.9751 -11.7589  -8.3330  -4.0882

     highest occupied, lowest unoccupied level (ev):    -8.3330   -4.0882

!    total energy              =     -32.99026839 Ry
     Harris-Foulkes estimate   =     -32.99026838 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.07 Bohr mag/cell

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -32.99026840 Ry
     Harris-Foulkes estimate   =     -32.99026840 Ry
     est. exchange err (dexx)  =       0.00000002 Ry
     - averaged Fock potential =       2.80799519 Ry
     + Fock energy (ACE)       =      -1.40400228 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.05499715    0.05499715    0.05499715
     atom    2 type  2   force =    -0.05499715   -0.05499715   -0.05499715

     Total force =     0.134715     Total SCF correction =     0.000199

     Writing output data file pwscf.save/
 
     init_run     :      0.52s CPU      1.41s WALL (       1 calls)
     electrons    :      8.63s CPU     22.97s WALL (       4 calls)
     forces       :      0.04s CPU      0.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.24s WALL (       1 calls)
     potinit      :      0.37s CPU      0.95s WALL (       1 calls)
     hinit0       :      0.03s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.31s CPU      6.64s WALL (      16 calls)
     sum_band     :      1.17s CPU      2.92s WALL (      16 calls)
     v_of_rho     :      4.82s CPU     12.67s WALL (      17 calls)
     mix_rho      :      0.61s CPU      1.56s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (      68 calls)
     regterg      :      2.29s CPU      6.42s WALL (      32 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      2.20s CPU      6.19s WALL (     107 calls)
     g_psi        :      0.03s CPU      0.03s WALL (      73 calls)
     rdiaghg      :      0.02s CPU      0.06s WALL (      97 calls)

     Called by h_psi:
     h_psi:pot    :      2.15s CPU      6.06s WALL (     107 calls)
     h_psi:calbec :      0.04s CPU      0.18s WALL (     107 calls)
     vloc_psi     :      2.10s CPU      5.85s WALL (     107 calls)
     add_vuspsi   :      0.00s CPU      0.02s WALL (     107 calls)

     General routines
     calbec       :      0.07s CPU      0.34s WALL (     210 calls)
     fft          :      2.59s CPU      7.02s WALL (     248 calls)
     ffts         :      0.32s CPU      0.79s WALL (      32 calls)
     fftw         :      2.10s CPU      6.16s WALL (     470 calls)
     fftc         :      0.24s CPU      0.99s WALL (     128 calls)
     fftcw        :      0.12s CPU      0.39s WALL (      64 calls)
 
     Parallel routines
     fft_scatt_xy :      0.70s CPU      1.28s WALL (     942 calls)
     fft_scatt_yz :      2.15s CPU      9.61s WALL (     942 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.10s CPU      0.25s WALL (       4 calls)
     vexx         :      0.45s CPU      1.46s WALL (       8 calls)
     matcalc      :      0.02s CPU      0.16s WALL (      95 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (       8 calls)
     vexxace      :      0.05s CPU      0.17s WALL (      73 calls)
     aceinit      :      0.46s CPU      1.48s WALL (       8 calls)
 
     PWSCF        :    10.19s CPU        27.78s WALL

 
   This run was terminated on:  16: 2:53  22Jun2018            

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