
     Program PWSCF v.6.3rc starts on 22Jun2018 at 16: 3:29 

     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 x3lyp-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      = X3LYP ( 9 14 28 13 0 0)
     EXX-fraction              =        0.22
     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      = X3LYP ( 9 14 28 13 0 0)
     EXX-fraction              =        0.22

     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        2.4 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):  6.187E-04 6.942E-04

     total cpu time spent up to now is        4.3 secs

     total energy              =     -32.97414707 Ry
     Harris-Foulkes estimate   =     -33.02531622 Ry
     estimated scf accuracy    <       0.20292402 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 =  2.90E-03,  avg # of iterations =  3.0

     negative rho (up, down):  2.500E-04 2.871E-04

     total cpu time spent up to now is        6.3 secs

     total energy              =     -33.01081391 Ry
     Harris-Foulkes estimate   =     -33.05445691 Ry
     estimated scf accuracy    <       0.09408868 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):  3.308E-07 6.348E-07

     total cpu time spent up to now is        8.4 secs

     total energy              =     -33.03779224 Ry
     Harris-Foulkes estimate   =     -33.03598110 Ry
     estimated scf accuracy    <       0.00704197 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 =  1.01E-04,  avg # of iterations =  2.0

     negative rho (up, down):  2.058E-09 1.189E-08

     total cpu time spent up to now is       10.5 secs

     total energy              =     -33.03929412 Ry
     Harris-Foulkes estimate   =     -33.03927294 Ry
     estimated scf accuracy    <       0.00015686 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):  6.149E-08 1.260E-07

     total cpu time spent up to now is       12.8 secs

     total energy              =     -33.03935988 Ry
     Harris-Foulkes estimate   =     -33.03934009 Ry
     estimated scf accuracy    <       0.00001754 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 =  2.51E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.1 secs

     total energy              =     -33.03936753 Ry
     Harris-Foulkes estimate   =     -33.03936610 Ry
     estimated scf accuracy    <       0.00000089 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 =  1.27E-08,  avg # of iterations =  2.5
 
     Magnetic moment per site:
     atom:    1    charge:    0.4040    magn:   -0.0075    constr:    0.0000
     atom:    2    charge:    2.1913    magn:    0.3904    constr:    0.0000

     total cpu time spent up to now is       17.0 secs

     End of self-consistent calculation

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


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

   -24.4839 -11.0355  -9.5440  -7.5627

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


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

   -22.8089 -10.4410  -6.9490  -5.6630

     highest occupied, lowest unoccupied level (ev):    -6.9490   -5.6630

!    total energy              =     -33.03936795 Ry
     Harris-Foulkes estimate   =     -33.03936784 Ry
     estimated scf accuracy    <       0.00000010 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       18.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       21.7 secs

     total energy              =     -32.99555977 Ry
     Harris-Foulkes estimate   =     -32.99567865 Ry
     estimated scf accuracy    <       0.00020636 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 =  2.95E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.2 secs

     total energy              =     -32.99558125 Ry
     Harris-Foulkes estimate   =     -32.99560697 Ry
     estimated scf accuracy    <       0.00004185 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 =  5.98E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.5 secs

     total energy              =     -32.99559150 Ry
     Harris-Foulkes estimate   =     -32.99559426 Ry
     estimated scf accuracy    <       0.00000523 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 =  7.48E-08,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4025    magn:   -0.0083    constr:    0.0000
     atom:    2    charge:    2.1858    magn:    0.3915    constr:    0.0000

     total cpu time spent up to now is       28.4 secs

     End of self-consistent calculation

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


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

   -27.4107 -12.6270 -11.3177  -9.2401

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


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

   -25.2175 -11.9229  -8.5055  -4.0171

     highest occupied, lowest unoccupied level (ev):    -8.5055   -4.0171

!    total energy              =     -32.99559250 Ry
     Harris-Foulkes estimate   =     -32.99559249 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   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -32.99566953 Ry
     Harris-Foulkes estimate   =     -32.99566953 Ry
     est. exchange err (dexx)  =       0.00007703 Ry
     - averaged Fock potential =       3.05602675 Ry
     + Fock energy (ACE)       =      -1.52975509 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       29.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.48E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       31.3 secs

     total energy              =     -32.99567574 Ry
     Harris-Foulkes estimate   =     -32.99567728 Ry
     estimated scf accuracy    <       0.00000246 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 =  3.51E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       33.4 secs

     total energy              =     -32.99567624 Ry
     Harris-Foulkes estimate   =     -32.99567670 Ry
     estimated scf accuracy    <       0.00000081 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 =  1.16E-08,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4024    magn:   -0.0086    constr:    0.0000
     atom:    2    charge:    2.1857    magn:    0.3922    constr:    0.0000

     total cpu time spent up to now is       35.3 secs

     End of self-consistent calculation

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


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

   -27.4130 -12.6250 -11.3144  -9.2402

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


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

   -25.2115 -11.9191  -8.5001  -4.0060

     highest occupied, lowest unoccupied level (ev):    -8.5001   -4.0060

!    total energy              =     -32.99567643 Ry
     Harris-Foulkes estimate   =     -32.99567644 Ry
     estimated scf accuracy    <       0.00000003 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              =     -32.99567722 Ry
     Harris-Foulkes estimate   =     -32.99567723 Ry
     est. exchange err (dexx)  =       0.00000079 Ry
     - averaged Fock potential =       3.05990536 Ry
     + Fock energy (ACE)       =      -1.53015107 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       35.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  2.78E-10,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    0.4024    magn:   -0.0087    constr:    0.0000
     atom:    2    charge:    2.1856    magn:    0.3924    constr:    0.0000

     total cpu time spent up to now is       38.1 secs

     End of self-consistent calculation

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


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

   -27.4120 -12.6242 -11.3129  -9.2394

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


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

   -25.2086 -11.9175  -8.4977  -4.0034

     highest occupied, lowest unoccupied level (ev):    -8.4977   -4.0034

!    total energy              =     -32.99567736 Ry
     Harris-Foulkes estimate   =     -32.99567735 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   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -32.99567739 Ry
     Harris-Foulkes estimate   =     -32.99567738 Ry
     est. exchange err (dexx)  =       0.00000003 Ry
     - averaged Fock potential =       3.06032227 Ry
     + Fock energy (ACE)       =      -1.53017124 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.05573716    0.05573716    0.05573716
     atom    2 type  2   force =    -0.05573716   -0.05573716   -0.05573716

     Total force =     0.136528     Total SCF correction =     0.000257

     Writing output data file pwscf.save/
 
     init_run     :      0.46s CPU      1.73s WALL (       1 calls)
     electrons    :      8.37s CPU     32.90s WALL (       4 calls)
     forces       :      0.05s CPU      0.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.23s WALL (       1 calls)
     potinit      :      0.33s CPU      1.26s WALL (       1 calls)
     hinit0       :      0.03s CPU      0.11s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.21s CPU      9.34s WALL (      16 calls)
     sum_band     :      1.00s CPU      4.19s WALL (      16 calls)
     v_of_rho     :      4.95s CPU     18.24s WALL (      17 calls)
     mix_rho      :      0.52s CPU      2.07s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.04s WALL (      68 calls)
     regterg      :      2.19s CPU      9.09s WALL (      32 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      2.07s CPU      8.54s WALL (     108 calls)
     g_psi        :      0.02s CPU      0.03s WALL (      74 calls)
     rdiaghg      :      0.03s CPU      0.07s WALL (      98 calls)

     Called by h_psi:
     h_psi:pot    :      2.03s CPU      8.35s WALL (     108 calls)
     h_psi:calbec :      0.03s CPU      0.26s WALL (     108 calls)
     vloc_psi     :      1.99s CPU      8.08s WALL (     108 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     108 calls)

     General routines
     calbec       :      0.08s CPU      0.49s WALL (     212 calls)
     fft          :      2.42s CPU      9.77s WALL (     248 calls)
     ffts         :      0.26s CPU      1.22s WALL (      32 calls)
     fftw         :      2.01s CPU      8.66s WALL (     472 calls)
     fftc         :      0.26s CPU      1.18s WALL (     128 calls)
     fftcw        :      0.07s CPU      0.52s WALL (      64 calls)
 
     Parallel routines
     fft_scatt_xy :      0.57s CPU      1.66s WALL (     944 calls)
     fft_scatt_yz :      2.19s CPU     14.20s WALL (     944 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.10s CPU      0.42s WALL (       4 calls)
     vexx         :      0.41s CPU      1.76s WALL (       8 calls)
     matcalc      :      0.05s CPU      0.22s WALL (      96 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (       8 calls)
     vexxace      :      0.06s CPU      0.23s WALL (      74 calls)
     aceinit      :      0.41s CPU      1.78s WALL (       8 calls)
 
     PWSCF        :     9.93s CPU        38.83s WALL

 
   This run was terminated on:  16: 4: 8  22Jun2018            

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