Program PWSCF v.6.5 starts on 22Apr2020 at 17: 1: 0 

     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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Fft bands division:     nmany     =       1
     Waiting for input...
     Reading input from standard input

     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    5.321586
     shell:   4    5.388078
     shell:   5    6.442175
     shell:   6    6.917913
     shell:   7    7.573022

     i    j  dist (Bohr)       stan-stan stan-bac bac-bac
     1    1   0.00000000  V =    5.0000   0.0000   0.0000
     1    2   6.91791251  V =    0.8000   0.0000   0.0000
     1    7   6.91791251  V =    0.8000   0.0000   0.0000
     2    1   6.91791251  V =    0.8000   0.0000   0.0000
     2    2   0.00000000  V =    0.0000   0.0000   0.0000
     3    3   0.00000000  V =    0.0000   0.0000   0.0000
     3  105   6.91791251  V =    0.8000   0.0000   0.0000
     4    4   0.00000000  V =    0.0000   0.0000   0.0000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         189      94     28                 3658     1285     218
     Max         190      95     29                 3660     1286     219
     Sum        1517     755    229                29271    10281    1749
 


     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     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-10
     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/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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)



     12 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 2) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  3     120 deg rotation - cryst. axis [0,0,1]       

 cryst.   s( 3) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
                  (  0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  4     120 deg rotation - cryst. axis [0,0,-1]      

 cryst.   s( 4) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s( 4) = ( -0.5000000  0.8660254  0.0000000 )
                  ( -0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  5     180 deg rotation - cryst. axis [0,1,0]       

 cryst.   s( 5) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
                  ( -0.8660254  0.5000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cryst. axis [1,1,0]       

 cryst.   s( 6) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s( 6) = ( -0.5000000  0.8660254  0.0000000 )
                  (  0.8660254  0.5000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7     inversion                                    

 cryst.   s( 7) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 7) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  8     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s( 8) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s( 8) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     inv. 120 deg rotation - cryst. axis [0,0,1]  

 cryst.   s( 9) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s( 9) = (  0.5000000  0.8660254  0.0000000 )
                  ( -0.8660254  0.5000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 10     inv. 120 deg rotation - cryst. axis [0,0,-1] 

 cryst.   s(10) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(10) = (  0.5000000 -0.8660254 -0.0000000 )
                  (  0.8660254  0.5000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 11     inv. 180 deg rotation - cryst. axis [0,1,0]  

 cryst.   s(11) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(11) = (  0.5000000  0.8660254  0.0000000 )
                  (  0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 12     inv. 180 deg rotation - cryst. axis [1,1,0]  

 cryst.   s(12) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(12) = (  0.5000000 -0.8660254 -0.0000000 )
                  ( -0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


     point group D_3d (-3m) 
     there are  6 classes
     the character table:

       E     2C3   3C2'  i     2S6   3s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  2.00 -1.00  0.00
A_1u   1.00  1.00  1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00 -2.00  1.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2C3      3    4
          120 deg rotation - cryst. axis [0,0,1]                 
     3C2'     2    5    6
          180 deg rotation - cart. axis [1,0,0]                  
     i        7
          inversion                                              
     2S6      9   10
          inv. 120 deg rotation - cryst. axis [0,0,1]            
     3s_d     8   11   12
          inv. 180 deg rotation - cart. axis [1,0,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Co  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           O   tau(   2) = (   0.0000000  -0.0000000   0.7382650  )
         3           O   tau(   3) = (   0.0000000  -0.0000000   2.0958909  )
         4           Li  tau(   4) = (   0.0000000  -0.0000000   1.4170780  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Co  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           O   tau(   2) = (  0.2604885  0.2604885  0.2604885  )
         3           O   tau(   3) = (  0.7395115  0.7395115  0.7395115  )
         4           Li  tau(   4) = (  0.5000000  0.5000000  0.5000000  )

     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

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (  -0.0000000   0.0000000  -0.5000000), wk =   0.7500000
        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.2500000

     Dense  grid:    29271 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    10281 G-vectors     FFT dimensions: (  45,  45,  45)

     Dynamical RAM for                 wfc:       0.04 MB

     Dynamical RAM for     wfc (w. buffer):       0.20 MB

     Dynamical RAM for             U proj.:       0.03 MB

     Dynamical RAM for  U proj. (w. buff.):       0.14 MB

     Dynamical RAM for           str. fact:       0.17 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.10 MB

     Dynamical RAM for                qrad:       4.82 MB

     Dynamical RAM for          rho,v,vnew:       0.83 MB

     Dynamical RAM for               rhoin:       0.28 MB

     Dynamical RAM for            rho*nmix:       0.89 MB

     Dynamical RAM for           G-vectors:       0.22 MB

     Dynamical RAM for          h,s,v(r/c):       0.19 MB

     Dynamical RAM for          <psi|beta>:       0.01 MB

     Dynamical RAM for                 psi:       0.16 MB

     Dynamical RAM for                hpsi:       0.16 MB

     Dynamical RAM for                spsi:       0.16 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.11 MB

     Dynamical RAM for           addusdens:      10.50 MB

     Estimated static dynamical RAM per process >       8.96 MB

     Estimated max dynamical RAM per process >      19.45 MB

     Estimated total dynamical RAM >     155.63 MB

     Check: negative core charge=   -0.000097

     Initial potential from superposition of free atoms

     starting charge   31.99493, renormalised to   32.00000
 --- in v_hubbard_extended ---
Hubbard energy    0.3859
 -----------------------------
     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        1.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 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:
  0.343
 -0.000  0.677  0.426  0.320  0.508
  0.343
 -0.000 -0.426  0.677  0.508 -0.320
  0.973
 -0.000 -0.145 -0.582  0.776  0.193
  0.973
 -0.000 -0.582  0.145 -0.193  0.776
  0.977
  1.000 -0.000 -0.000  0.000  0.000
    occupation matrix before diagonalization:
  0.977  0.000  0.000  0.000  0.000
  0.000  0.570  0.000 -0.000 -0.302
  0.000  0.000  0.570 -0.302  0.000
  0.000 -0.000 -0.302  0.746 -0.000
  0.000 -0.302  0.000 -0.000  0.746
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.864
 -0.000 -0.971 -0.238
  0.864
 -0.000 -0.238  0.971
  0.897
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.897 -0.000  0.000
 -0.000  0.864 -0.000
  0.000 -0.000  0.864
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.864
 -0.000 -0.971 -0.237
  0.864
 -0.000 -0.237  0.971
  0.897
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.897 -0.000  0.000
 -0.000  0.864 -0.000
  0.000 -0.000  0.864
atom    1   Tr[ns(na)]=   7.2175152
atom    2   Tr[ns(na)]=   5.2495490
atom    3   Tr[ns(na)]=   5.2495490
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.2881
 -----------------------------

     total cpu time spent up to now is        1.2 secs

     total energy              =    -372.95098383 Ry
     estimated scf accuracy    <       0.60092640 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-03,  avg # of iterations =  5.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.726
 -0.000  0.621  0.474  0.379  0.497
  0.726
  0.000  0.474 -0.621 -0.497  0.379
  0.990
 -1.000 -0.000 -0.000  0.000  0.000
  0.991
  0.000 -0.134 -0.610  0.763  0.167
  0.991
  0.000 -0.610  0.134 -0.167  0.763
    occupation matrix before diagonalization:
  0.990  0.000  0.000  0.000  0.000
  0.000  0.829  0.000 -0.000 -0.129
  0.000  0.000  0.829 -0.129  0.000
  0.000 -0.000 -0.129  0.887 -0.000
  0.000 -0.129  0.000 -0.000  0.887
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.703
 -0.000 -0.971 -0.237
  0.703
 -0.000 -0.237  0.971
  0.717
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.717 -0.000  0.000
 -0.000  0.703 -0.000
  0.000 -0.000  0.703
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.703
 -0.000 -0.971 -0.238
  0.703
 -0.000 -0.238  0.971
  0.717
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.717 -0.000  0.000
 -0.000  0.703 -0.000
  0.000 -0.000  0.703
atom    1   Tr[ns(na)]=   8.8461439
atom    2   Tr[ns(na)]=   4.2482161
atom    3   Tr[ns(na)]=   4.2482161
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.2736
 -----------------------------

     total cpu time spent up to now is        1.4 secs

     total energy              =    -372.54442269 Ry
     estimated scf accuracy    <       3.28352476 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-03,  avg # of iterations =  4.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.275
  0.000 -0.669 -0.435 -0.329 -0.505
  0.275
 -0.000 -0.435  0.669  0.505 -0.329
  0.982
 -1.000 -0.000 -0.000  0.000  0.000
  0.983
  0.000 -0.141 -0.586  0.776  0.187
  0.983
  0.000 -0.586  0.141 -0.187  0.776
    occupation matrix before diagonalization:
  0.982  0.000 -0.000  0.000  0.000
  0.000  0.532  0.000 -0.000 -0.340
 -0.000  0.000  0.532 -0.340  0.000
  0.000 -0.000 -0.340  0.726 -0.000
  0.000 -0.340  0.000 -0.000  0.726
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.868
 -0.000 -0.971 -0.237
  0.868
 -0.000 -0.237  0.971
  0.897
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.897 -0.000  0.000
 -0.000  0.868 -0.000
  0.000 -0.000  0.868
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.868
 -0.000 -0.971 -0.238
  0.868
 -0.000 -0.238  0.971
  0.897
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.897 -0.000  0.000
 -0.000  0.868 -0.000
  0.000 -0.000  0.868
atom    1   Tr[ns(na)]=   6.9946721
atom    2   Tr[ns(na)]=   5.2665733
atom    3   Tr[ns(na)]=   5.2665733
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.2308
 -----------------------------

     total cpu time spent up to now is        1.5 secs

     total energy              =    -373.14755409 Ry
     estimated scf accuracy    <       0.48822533 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-03,  avg # of iterations =  1.5
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.283
  0.000 -0.668 -0.436 -0.330 -0.505
  0.283
  0.000  0.436 -0.668 -0.505  0.330
  0.987
 -0.000 -0.141 -0.587  0.775  0.186
  0.987
 -0.000 -0.587  0.141 -0.186  0.775
  0.988
  1.000 -0.000 -0.000  0.000  0.000
    occupation matrix before diagonalization:
  0.988  0.000 -0.000  0.000  0.000
  0.000  0.539  0.000 -0.000 -0.338
 -0.000  0.000  0.539 -0.338  0.000
  0.000 -0.000 -0.338  0.730 -0.000
  0.000 -0.338  0.000 -0.000  0.730
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.867
 -0.000 -0.971 -0.238
  0.867
 -0.000 -0.238  0.971
  0.898
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.898 -0.000  0.000
 -0.000  0.867 -0.000
  0.000 -0.000  0.867
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.867
 -0.000 -0.971 -0.238
  0.867
 -0.000 -0.238  0.971
  0.898
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.898 -0.000  0.000
 -0.000  0.867 -0.000
  0.000 -0.000  0.867
atom    1   Tr[ns(na)]=   7.0537983
atom    2   Tr[ns(na)]=   5.2615932
atom    3   Tr[ns(na)]=   5.2615932
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1805
 -----------------------------

     total cpu time spent up to now is        1.6 secs

     total energy              =    -373.12533874 Ry
     estimated scf accuracy    <       0.21734929 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.79E-04,  avg # of iterations =  4.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.403
 -0.000  0.663  0.442  0.336  0.503
  0.403
 -0.000 -0.442  0.663  0.503 -0.336
  0.991
  0.000  0.139  0.589 -0.775 -0.184
  0.991
 -0.000 -0.589  0.139 -0.184  0.775
  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  0.618  0.000 -0.000 -0.283
  0.000  0.000  0.618 -0.283  0.000
  0.000 -0.000 -0.283  0.776 -0.000
  0.000 -0.283  0.000 -0.000  0.776
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.820
 -0.000 -0.971 -0.238
  0.820
 -0.000 -0.238  0.971
  0.860
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.860 -0.000  0.000
 -0.000  0.820 -0.000
  0.000 -0.000  0.820
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.820
 -0.000 -0.971 -0.238
  0.820
 -0.000 -0.238  0.971
  0.860
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.860 -0.000  0.000
 -0.000  0.820 -0.000
  0.000 -0.000  0.820
atom    1   Tr[ns(na)]=   7.5569699
atom    2   Tr[ns(na)]=   4.9994081
atom    3   Tr[ns(na)]=   4.9994081
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1799
 -----------------------------

     total cpu time spent up to now is        1.7 secs

     total energy              =    -373.17391650 Ry
     estimated scf accuracy    <       0.02882425 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.01E-05,  avg # of iterations =  1.8
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.398
 -0.000  0.663  0.441  0.335  0.504
  0.398
 -0.000 -0.441  0.663  0.504 -0.335
  0.991
  0.000  0.140  0.589 -0.775 -0.184
  0.991
 -0.000 -0.589  0.140 -0.184  0.775
  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  0.615  0.000 -0.000 -0.285
  0.000  0.000  0.615 -0.285  0.000
  0.000 -0.000 -0.285  0.774 -0.000
  0.000 -0.285  0.000 -0.000  0.774
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.822
 -0.000 -0.971 -0.238
  0.822
 -0.000 -0.238  0.971
  0.861
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.861 -0.000  0.000
 -0.000  0.822 -0.000
  0.000 -0.000  0.822
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.822
 -0.000 -0.971 -0.238
  0.822
 -0.000 -0.238  0.971
  0.861
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.861 -0.000  0.000
 -0.000  0.822 -0.000
  0.000 -0.000  0.822
atom    1   Tr[ns(na)]=   7.5378515
atom    2   Tr[ns(na)]=   5.0086620
atom    3   Tr[ns(na)]=   5.0086620
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1830
 -----------------------------

     total cpu time spent up to now is        1.8 secs

     total energy              =    -373.17174354 Ry
     estimated scf accuracy    <       0.01483192 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-05,  avg # of iterations =  4.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.363
  0.000 -0.664 -0.439 -0.333 -0.504
  0.363
  0.000  0.439 -0.664 -0.504  0.333
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.592  0.000 -0.000 -0.302
  0.000  0.000  0.592 -0.302  0.000
  0.000 -0.000 -0.302  0.761 -0.000
  0.000 -0.302  0.000 -0.000  0.761
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.835
 -0.000 -0.971 -0.238
  0.835
 -0.000 -0.238  0.971
  0.872
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.872 -0.000  0.000
 -0.000  0.835 -0.000
  0.000 -0.000  0.835
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.835
 -0.000 -0.972 -0.237
  0.835
 -0.000 -0.237  0.972
  0.872
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.872 -0.000  0.000
 -0.000  0.835 -0.000
  0.000 -0.000  0.835
atom    1   Tr[ns(na)]=   7.3943849
atom    2   Tr[ns(na)]=   5.0838084
atom    3   Tr[ns(na)]=   5.0838084
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1823
 -----------------------------

     total cpu time spent up to now is        1.9 secs

     total energy              =    -373.17523264 Ry
     estimated scf accuracy    <       0.00168976 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-06,  avg # of iterations =  2.2
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.363
  0.000 -0.664 -0.441 -0.334 -0.504
  0.363
  0.000  0.441 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.592  0.000 -0.000 -0.302
  0.000  0.000  0.592 -0.302  0.000
  0.000 -0.000 -0.302  0.761 -0.000
  0.000 -0.302  0.000 -0.000  0.761
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.835
 -0.000 -0.971 -0.238
  0.835
 -0.000 -0.238  0.971
  0.872
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.872 -0.000  0.000
 -0.000  0.835 -0.000
  0.000 -0.000  0.835
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.835
 -0.000 -0.971 -0.237
  0.835
 -0.000 -0.237  0.971
  0.872
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.872 -0.000  0.000
 -0.000  0.835 -0.000
  0.000 -0.000  0.835
atom    1   Tr[ns(na)]=   7.3957079
atom    2   Tr[ns(na)]=   5.0832559
atom    3   Tr[ns(na)]=   5.0832559
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.1 secs

     total energy              =    -373.17504127 Ry
     estimated scf accuracy    <       0.00136274 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-06,  avg # of iterations =  3.5
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.369
  0.000 -0.664 -0.440 -0.334 -0.504
  0.369
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.596  0.000 -0.000 -0.299
  0.000  0.000  0.596 -0.299  0.000
  0.000 -0.000 -0.299  0.763 -0.000
  0.000 -0.299  0.000 -0.000  0.763
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.870
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.870 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.870
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.870 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4202881
atom    2   Tr[ns(na)]=   5.0695043
atom    3   Tr[ns(na)]=   5.0695043
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1815
 -----------------------------

     total cpu time spent up to now is        2.2 secs

     total energy              =    -373.17517340 Ry
     estimated scf accuracy    <       0.00002765 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-08,  avg # of iterations =  4.2
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.663 -0.441 -0.335 -0.504
  0.370
  0.000  0.441 -0.663 -0.504  0.335
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4247689
atom    2   Tr[ns(na)]=   5.0671647
atom    3   Tr[ns(na)]=   5.0671647
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.3 secs

     total energy              =    -373.17520267 Ry
     estimated scf accuracy    <       0.00000254 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.95E-09,  avg # of iterations =  4.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4264026
atom    2   Tr[ns(na)]=   5.0664166
atom    3   Tr[ns(na)]=   5.0664166
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.4 secs

     total energy              =    -373.17520214 Ry
     estimated scf accuracy    <       0.00000756 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.95E-09,  avg # of iterations =  3.5
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4252364
atom    2   Tr[ns(na)]=   5.0670679
atom    3   Tr[ns(na)]=   5.0670679
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.5 secs

     total energy              =    -373.17520235 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration # 13     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-09,  avg # of iterations =  2.2
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4248642
atom    2   Tr[ns(na)]=   5.0672572
atom    3   Tr[ns(na)]=   5.0672572
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.6 secs

     total energy              =    -373.17520238 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration # 14     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  3.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4242543
atom    2   Tr[ns(na)]=   5.0675909
atom    3   Tr[ns(na)]=   5.0675909
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.8 secs

     total energy              =    -373.17520245 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 15     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-11,  avg # of iterations =  4.2
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.972 -0.237
  0.832
 -0.000 -0.237  0.972
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4242330
atom    2   Tr[ns(na)]=   5.0676063
atom    3   Tr[ns(na)]=   5.0676063
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        2.9 secs

     total energy              =    -373.17520246 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 16     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-11,  avg # of iterations =  3.0
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.238
  0.832
 -0.000 -0.238  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4243078
atom    2   Tr[ns(na)]=   5.0675686
atom    3   Tr[ns(na)]=   5.0675686
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        3.0 secs

     total energy              =    -373.17520246 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration # 17     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-11,  avg # of iterations =  4.2
 --- enter write_nsg ---
 Atom:    1   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.370
  0.000 -0.664 -0.440 -0.334 -0.504
  0.370
  0.000  0.440 -0.664 -0.504  0.334
  0.991
 -0.000 -0.140 -0.588  0.775  0.184
  0.991
 -0.000 -0.588  0.140 -0.184  0.775
  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  0.597  0.000 -0.000 -0.299
  0.000  0.000  0.597 -0.299  0.000
  0.000 -0.000 -0.299  0.764 -0.000
  0.000 -0.299  0.000 -0.000  0.764
 Atom:    2   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
 Atom:    3   Spin:  1
    eigenvalues and eigenvectors of the occupation matrix:
  0.832
 -0.000 -0.971 -0.237
  0.832
 -0.000 -0.237  0.971
  0.869
  1.000 -0.000  0.000
    occupation matrix before diagonalization:
  0.869 -0.000  0.000
 -0.000  0.832 -0.000
  0.000 -0.000  0.832
atom    1   Tr[ns(na)]=   7.4243707
atom    2   Tr[ns(na)]=   5.0675333
atom    3   Tr[ns(na)]=   5.0675333
 --- exit write_nsg ---
 --- in v_hubbard_extended ---
Hubbard energy    0.1814
 -----------------------------

     total cpu time spent up to now is        3.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1273 PWs)   bands (ev):

   -84.0952 -47.5246 -47.5246 -47.4205 -33.4228  -9.3292  -7.5440   3.0861
     5.3756   5.3756   7.6002   7.6002   8.5447   8.6803   8.6803   8.7302

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

          k = 0.8804 0.5083-0.1764 (  1296 PWs)   bands (ev):

   -84.0875 -47.6030 -47.5431 -47.4082 -33.3830  -7.6385  -7.5372   2.8760
     4.9990   5.0222   5.7575   7.1403   7.3567   7.9757   8.0735   8.6200

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

          k = 0.8804-0.5083-0.3528 (  1284 PWs)   bands (ev):

   -84.0873 -47.6025 -47.5433 -47.4069 -33.3842  -7.6610  -7.5034   2.7864
     4.2751   5.8687   5.9187   7.0978   7.2774   8.0124   8.0862   8.5149

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

          k = 0.0000 0.0000-0.5293 (  1268 PWs)   bands (ev):

   -84.0947 -47.5249 -47.5249 -47.4191 -33.4216  -9.1995  -7.7608   3.8951
     5.3929   5.3929   6.9912   7.6313   7.6313   8.6056   8.6056   9.1031

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     highest occupied level (ev):     9.1031

!    total energy              =    -373.17520246 Ry
     estimated scf accuracy    <          9.6E-11 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =    -253.25327147 Ry
     hartree contribution      =     142.35181362 Ry
     xc contribution           =     -51.39328127 Ry
     ewald contribution        =    -211.06189316 Ry
     Hubbard energy            =       0.18142982 Ry

     convergence has been achieved in  17 iterations

     Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/tempdir/LiCoO2.save/
 
     init_run     :      0.31s CPU      0.32s WALL (       1 calls)
     electrons    :      1.96s CPU      1.99s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (       4 calls)
     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       4 calls)
     potinit      :      0.06s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.20s CPU      0.19s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.92s CPU      0.94s WALL (      17 calls)
     sum_band     :      0.50s CPU      0.52s WALL (      17 calls)
     v_of_rho     :      0.24s CPU      0.25s WALL (      18 calls)
     v_h          :      0.01s CPU      0.01s WALL (      18 calls)
     v_xc         :      0.23s CPU      0.23s WALL (      18 calls)
     newd         :      0.26s CPU      0.26s WALL (      18 calls)
     mix_rho      :      0.04s CPU      0.02s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.01s WALL (     144 calls)
     cegterg      :      0.89s CPU      0.91s WALL (      68 calls)

     Called by sum_band:
     sum_band:wei :      0.00s CPU      0.00s WALL (      17 calls)
     sum_band:loo :      0.14s CPU      0.16s WALL (      17 calls)
     sum_band:buf :      0.00s CPU      0.00s WALL (      68 calls)
     sum_band:ini :      0.01s CPU      0.01s WALL (      68 calls)
     sum_band:cal :      0.00s CPU      0.00s WALL (      68 calls)
     sum_band:bec :      0.00s CPU      0.00s WALL (      68 calls)
     addusdens    :      0.32s CPU      0.32s WALL (      17 calls)
     addusd:skk   :      0.00s CPU      0.00s WALL (      51 calls)
     addusd:dgemm :      0.12s CPU      0.12s WALL (      51 calls)
     addusd:qvan2 :      0.20s CPU      0.19s WALL (      51 calls)

     Called by *egterg:
     cdiaghg      :      0.12s CPU      0.12s WALL (     294 calls)
     cegterg:over :      0.00s CPU      0.01s WALL (     226 calls)
     cegterg:upda :      0.00s CPU      0.01s WALL (     226 calls)
     cegterg:last :      0.00s CPU      0.00s WALL (      68 calls)
     h_psi        :      0.79s CPU      0.76s WALL (     298 calls)
     s_psi        :      0.00s CPU      0.01s WALL (     302 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     226 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.01s WALL (     298 calls)
     vloc_psi     :      0.78s CPU      0.72s WALL (     298 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     298 calls)
     vhpsi        :      0.01s CPU      0.02s WALL (     298 calls)

     General routines
     calbec       :      0.00s CPU      0.02s WALL (     736 calls)
     fft          :      0.10s CPU      0.11s WALL (     232 calls)
     ffts         :      0.01s CPU      0.01s WALL (      35 calls)
     fftw         :      0.80s CPU      0.79s WALL (    6842 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      18 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines
     fft_scatt_xy :      0.12s CPU      0.14s WALL (    7109 calls)
     fft_scatt_yz :      0.17s CPU      0.16s WALL (    7109 calls)

     Hubbard U routines
     new_nsg      :      0.02s CPU      0.01s WALL (      17 calls)
     alloc_neigh  :      0.00s CPU      0.00s WALL (       1 calls)
     vhpsi        :      0.01s CPU      0.02s WALL (     298 calls)
 
     PWSCF        :      3.06s CPU      3.12s WALL

 
   This run was terminated on:  17: 1: 3  22Apr2020            

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