
     Program PWSCF v.6.5 starts on  8Jul2020 at 14:21:19 

     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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     Reading input from lda+U+V_force_stress_ortho.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

     Reading Hubbard V parameters from the input...

     file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s)  3P renormalized

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

     First shells distances (in Bohr):
     shell:   1    0.000000
     shell:   2    3.630748
     shell:   3    3.659326
     shell:   4    5.321586
     shell:   5    5.344531
     shell:   6    5.431796
     shell:   7    6.458324

     i    j  dist (Bohr)       stan-stan stan-bac bac-bac bac-stan
     1    1   0.00000000  V =    5.0000   0.0000   0.0000   0.0000
     1    2   6.86479759  V =    0.3000   0.0000   0.0000   0.0000
     2    1   6.86479759  V =    0.3000   0.0000   0.0000   0.0000
     2    2   0.00000000  V =    1.0000   0.0000   0.0000   0.0000
     3    3   0.00000000  V =    1.0000   0.0000   0.0000   0.0000
     4    4   0.00000000  V =    0.0000   0.0000   0.0000   0.0000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         343     172     52                 6256     2206     374
     Max         344     173     53                 6257     2207     375
     Sum        1375     689    211                25025     8827    1497
 


     bravais-lattice index     =            5
     lattice parameter (alat)  =       9.3705  a.u.
     unit-cell volume          =     217.1091 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        32.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     360.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBESOL
                           (   1   4  10   8   0   0   0)

     celldm(1)=   9.370500  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.838740  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.283954  -0.163941   0.944719 )  
               a(2) = (   0.000000   0.327882   0.944719 )  
               a(3) = (  -0.283954  -0.163941   0.944719 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.760847 -1.016626  0.352839 )  
               b(2) = (  0.000000  2.033251  0.352839 )  
               b(3) = ( -1.760847 -1.016626  0.352839 )  


     PseudoPot. # 1 for Co read from file:
     /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
     MD5 check sum: df65536841c871d28055fcb0059894d0
     Pseudo is Ultrasoft + core correction, Zval = 17.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1193 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for O  read from file:
     /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
     MD5 check sum: f27e8aef0904343e863161fc6edd5707
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso v.6.3MaX
     Using radial grid of 1095 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for Li read from file:
     /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
     MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
     Pseudo is Ultrasoft, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1017 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
        Co            17.00    59.00000     Co( 1.00)
        O              6.00    16.00000     O ( 1.00)
        Li             3.00     7.00000     Li( 1.00)



      6 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Co  tau(   1) = (   0.0000000  -0.0000000   0.0028342  )
         2           O   tau(   2) = (   0.0000000  -0.0000000   0.7354309  )
         3           O   tau(   3) = (   0.0000000  -0.0000000   2.0987251  )
         4           Li  tau(   4) = (   0.0000000  -0.0000000   1.4142438  )

     number of k points=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.8804236   0.5083128  -0.1764194), wk =   0.7500000
        k(    3) = (   0.8804236  -0.5083128  -0.3528387), wk =   0.7500000
        k(    4) = (   0.0000000   0.0000000  -0.5292581), wk =   0.2500000

     Dense  grid:    25025 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:     8827 G-vectors     FFT dimensions: (  45,  45,  45)

     Estimated max dynamical RAM per process >      31.16 MB

     Estimated total dynamical RAM >     124.66 MB

     Check: negative core charge=   -0.000095

     Initial potential from superposition of free atoms

     starting charge   31.99493, renormalised to   32.00000
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.700
  1.000  0.000  0.000  0.000  0.000
  0.700
  0.000  1.000  0.000  0.000  0.000
  0.700
  0.000  0.000  1.000  0.000  0.000
  0.700
  0.000  0.000  0.000  1.000  0.000
  0.700
  0.000  0.000  0.000  0.000  1.000
    occupation matrix before diagonalization:
  0.700  0.000  0.000  0.000  0.000
  0.000  0.700  0.000  0.000  0.000
  0.000  0.000  0.700  0.000  0.000
  0.000  0.000  0.000  0.700  0.000
  0.000  0.000  0.000  0.000  0.700
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.667
  1.000  0.000  0.000
  0.667
  0.000  1.000  0.000
  0.667
  0.000  0.000  1.000
    occupation matrix before diagonalization:
  0.667  0.000  0.000
  0.000  0.667  0.000
  0.000  0.000  0.667
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.667
  1.000  0.000  0.000
  0.667
  0.000  1.000  0.000
  0.667
  0.000  0.000  1.000
    occupation matrix before diagonalization:
  0.667  0.000  0.000
  0.000  0.667  0.000
  0.000  0.000  0.667
atom    1   Tr[ns(na)]=   7.0000000
atom    2   Tr[ns(na)]=   4.0000000
atom    3   Tr[ns(na)]=   4.0000000
 --- exit write_nsg ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are   20 randomized atomic wfcs

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.313
 -0.000  0.687  0.417  0.308  0.508
  0.313
 -0.000 -0.417  0.687  0.508 -0.308
  0.975
 -0.000 -0.146 -0.576  0.780  0.197
  0.975
 -0.000 -0.576  0.146 -0.197  0.780
  0.981
  1.000 -0.000 -0.000  0.000  0.000
    occupation matrix before diagonalization:
  0.981  0.000 -0.000  0.000  0.000
  0.000  0.547  0.000 -0.000 -0.316
 -0.000  0.000  0.547 -0.316  0.000
  0.000 -0.000 -0.316  0.741 -0.000
  0.000 -0.316  0.000 -0.000  0.741
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.874
 -0.000 -0.971 -0.237
  0.874
 -0.000 -0.237  0.971
  0.902
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.902 -0.000  0.000
 -0.000  0.874 -0.000
  0.000 -0.000  0.874
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.875
 -0.000 -0.972 -0.237
  0.875
 -0.000 -0.237  0.972
  0.908
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.908 -0.000  0.000
 -0.000  0.875 -0.000
  0.000 -0.000  0.875
atom    1   Tr[ns(na)]=   7.1128082
atom    2   Tr[ns(na)]=   5.2999641
atom    3   Tr[ns(na)]=   5.3135965
 --- exit write_nsg ---

     total cpu time spent up to now is        1.4 secs

     total energy              =    -372.77478835 Ry
     estimated scf accuracy    <       0.70879581 Ry

     iteration #  2     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-03,  avg # of iterations =  5.5

     total cpu time spent up to now is        1.6 secs

     total energy              =    -372.53477939 Ry
     estimated scf accuracy    <       2.28614144 Ry

     iteration #  3     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-03,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.8 secs

     total energy              =    -372.98739425 Ry
     estimated scf accuracy    <       0.46505708 Ry

     iteration #  4     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =    -372.97651500 Ry
     estimated scf accuracy    <       0.17155633 Ry

     iteration #  5     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.36E-04,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.2 secs

     total energy              =    -373.01865215 Ry
     estimated scf accuracy    <       0.06172281 Ry

     iteration #  6     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-04,  avg # of iterations =  1.5

     total cpu time spent up to now is        2.4 secs

     total energy              =    -373.01774923 Ry
     estimated scf accuracy    <       0.02786316 Ry

     iteration #  7     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.71E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -373.02246052 Ry
     estimated scf accuracy    <       0.00035619 Ry

     iteration #  8     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-06,  avg # of iterations =  4.5

     total cpu time spent up to now is        2.7 secs

     total energy              =    -373.02255361 Ry
     estimated scf accuracy    <       0.00012895 Ry

     iteration #  9     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.03E-07,  avg # of iterations =  6.8

     total cpu time spent up to now is        2.9 secs

     total energy              =    -373.02262680 Ry
     estimated scf accuracy    <       0.00010357 Ry

     iteration # 10     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-07,  avg # of iterations =  5.5

     total cpu time spent up to now is        3.1 secs

     total energy              =    -373.02259684 Ry
     estimated scf accuracy    <       0.00056373 Ry

     iteration # 11     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-07,  avg # of iterations =  4.8

     total cpu time spent up to now is        3.3 secs

     total energy              =    -373.02259916 Ry
     estimated scf accuracy    <       0.00012988 Ry

     iteration # 12     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-07,  avg # of iterations =  1.8

     total cpu time spent up to now is        3.5 secs

     total energy              =    -373.02259983 Ry
     estimated scf accuracy    <       0.00005435 Ry

     iteration # 13     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-07,  avg # of iterations =  4.8

     total cpu time spent up to now is        3.7 secs

     total energy              =    -373.02260450 Ry
     estimated scf accuracy    <       0.00000638 Ry

     iteration # 14     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-08,  avg # of iterations =  4.2

     total cpu time spent up to now is        3.9 secs

     total energy              =    -373.02260819 Ry
     estimated scf accuracy    <       0.00000145 Ry

     iteration # 15     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-09,  avg # of iterations =  6.2

     total cpu time spent up to now is        4.1 secs

     total energy              =    -373.02260795 Ry
     estimated scf accuracy    <       0.00000461 Ry

     iteration # 16     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-09,  avg # of iterations =  1.8

     total cpu time spent up to now is        4.2 secs

     total energy              =    -373.02260745 Ry
     estimated scf accuracy    <       0.00000245 Ry

     iteration # 17     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-09,  avg # of iterations =  4.5

     total cpu time spent up to now is        4.4 secs

     total energy              =    -373.02260801 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration # 18     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.00E-10,  avg # of iterations =  1.2

     total cpu time spent up to now is        4.6 secs

     total energy              =    -373.02260796 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 19     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.17E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        4.7 secs

     total energy              =    -373.02260795 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 20     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.9 secs

     total energy              =    -373.02260798 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 21     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.44E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.1 secs

     End of self-consistent calculation
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.353
  0.000 -0.673 -0.433 -0.325 -0.504
  0.353
  0.000  0.433 -0.673 -0.504  0.325
  0.990
 -0.000 -0.141 -0.583  0.778  0.188
  0.990
 -0.000 -0.583  0.141 -0.188  0.778
  0.991
  1.000 -0.000 -0.000  0.000  0.000
    occupation matrix before diagonalization:
  0.991  0.000  0.000  0.000  0.000
  0.000  0.582  0.000 -0.000 -0.306
  0.000  0.000  0.582 -0.306  0.000
  0.000 -0.000 -0.306  0.761 -0.000
  0.000 -0.306  0.000 -0.000  0.761
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.838
 -0.000 -0.972 -0.237
  0.838
 -0.000 -0.237  0.972
  0.871
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.871 -0.000  0.000
 -0.000  0.838 -0.000
  0.000 -0.000  0.838
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.837
 -0.000 -0.972 -0.237
  0.837
 -0.000 -0.237  0.972
  0.878
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.878 -0.000  0.000
 -0.000  0.837 -0.000
  0.000 -0.000  0.837
atom    1   Tr[ns(na)]=   7.3554642
atom    2   Tr[ns(na)]=   5.0945861
atom    3   Tr[ns(na)]=   5.1035730
 --- exit write_nsg ---

          k = 0.0000 0.0000 0.0000 (  1105 PWs)   bands (ev):

   -84.3672 -47.7986 -47.7986 -47.7008 -33.3376  -9.2025  -7.4370   2.9124
     5.2708   5.2708   7.4903   7.4903   8.3112   8.4781   8.4781   8.5786

          k = 0.8804 0.5083-0.1764 (  1096 PWs)   bands (ev):

   -84.3586 -47.8667 -47.8093 -47.6862 -33.2972  -7.5529  -7.3668   2.7274
     4.7805   4.8280   5.6425   6.8847   7.1697   7.8457   7.9981   8.4826

          k = 0.8804-0.5083-0.3528 (  1110 PWs)   bands (ev):

   -84.3588 -47.8591 -47.8117 -47.7034 -33.2982  -7.5647  -7.3414   2.6354
     4.0141   5.6963   5.7819   6.8976   7.0192   7.8193   8.0267   8.4043

          k = 0.0000 0.0000-0.5293 (  1104 PWs)   bands (ev):

   -84.3652 -47.7933 -47.7933 -47.7080 -33.3355  -9.0684  -7.6609   3.7379
     5.2959   5.2959   6.7926   7.5371   7.5371   8.3984   8.3984   8.8778

     highest occupied level (ev):     8.8778

!    total energy              =    -373.02260797 Ry
     estimated scf accuracy    <          9.1E-09 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =    -250.95663856 Ry
     hartree contribution      =     141.16739475 Ry
     xc contribution           =     -51.39440294 Ry
     ewald contribution        =    -212.07317835 Ry
     Hubbard energy            =       0.23421712 Ry

     convergence has been achieved in  21 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.02029471
     atom    2 type  2   force =     0.00000000    0.00000000    0.06428177
     atom    3 type  2   force =     0.00000000    0.00000000   -0.04854283
     atom    4 type  3   force =     0.00000000    0.00000000    0.00455577

     Total force =     0.083194     Total SCF correction =     0.000387


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=     -786.10
  -0.00507224   0.00000000   0.00000000         -746.15        0.00        0.00
  -0.00000000  -0.00507224  -0.00000000           -0.00     -746.15       -0.00
  -0.00000000  -0.00000000  -0.00588690           -0.00       -0.00     -865.99


     Writing output data file ./pwscf.save/
 
     init_run     :      0.44s CPU      0.45s WALL (       1 calls)
     electrons    :      3.80s CPU      3.86s WALL (       1 calls)
     forces       :      0.30s CPU      0.30s WALL (       1 calls)
     stress       :      0.38s CPU      0.38s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      0.07s CPU      0.07s WALL (       1 calls)
     hinit0       :      0.28s CPU      0.28s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.90s CPU      1.95s WALL (      21 calls)
     sum_band     :      0.91s CPU      0.93s WALL (      21 calls)
     v_of_rho     :      0.51s CPU      0.51s WALL (      22 calls)
     newd         :      0.42s CPU      0.43s WALL (      22 calls)
     mix_rho      :      0.05s CPU      0.05s WALL (      21 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (     192 calls)
     cegterg      :      1.84s CPU      1.89s WALL (      84 calls)

     Called by *egterg:
     cdiaghg      :      0.10s CPU      0.11s WALL (     411 calls)
     h_psi        :      1.71s CPU      1.74s WALL (     415 calls)
     s_psi        :      0.00s CPU      0.02s WALL (     435 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     327 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.02s WALL (     415 calls)
     vloc_psi     :      1.65s CPU      1.67s WALL (     415 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     415 calls)
     vhpsi        :      0.03s CPU      0.04s WALL (     415 calls)

     General routines
     calbec       :      0.11s CPU      0.13s WALL (    5306 calls)
     fft          :      0.27s CPU      0.24s WALL (     309 calls)
     ffts         :      0.02s CPU      0.01s WALL (      43 calls)
     fftw         :      1.77s CPU      1.79s WALL (    8792 calls)
     interpolate  :      0.02s CPU      0.03s WALL (      22 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)
 
     Parallel routines
     fft_scatt_xy :      0.42s CPU      0.38s WALL (    9144 calls)
     fft_scatt_yz :      0.24s CPU      0.26s WALL (    9144 calls)

     Hubbard U routines
     new_nsg      :      0.01s CPU      0.01s WALL (      21 calls)
     alloc_neigh  :      0.00s CPU      0.00s WALL (       1 calls)
     vhpsi        :      0.03s CPU      0.04s WALL (     415 calls)
     force_hub    :      0.16s CPU      0.16s WALL (       1 calls)
     stres_hub    :      0.08s CPU      0.08s WALL (       1 calls)
 
     PWSCF        :      5.72s CPU      5.80s WALL

 
   This run was terminated on:  14:21:25   8Jul2020            

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