Program PWSCF v.6.3 starts on  6Sep2018 at 13:32:40 

     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
     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
               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

 
     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-15
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBESOL ( 1  4 10  8 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/Z_git/work2_QE_fork/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
     MD5 check sum: be6bd9f12902551d80f7748aded6479c
     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/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
     MD5 check sum: bd3a94f595980770d88934e89ba8e519
     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/Z_git/work2_QE_fork/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
     MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
     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)


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Co             2     0.0000   0.0000   0.0000   0.0000



     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.:       0.01 MB

     Dynamical RAM for  U proj. (w. buff.):       0.06 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:       7.18 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 >      11.24 MB

     Estimated max dynamical RAM per process >      21.74 MB

     Estimated total dynamical RAM >     173.92 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 ---
Hubbard energy    0.0000
 -------
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.00000
    eigenvalues: 
  0.700  0.700  0.700  0.700  0.700
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  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
N of occupied +U levels =    7.000000
 --- exit write_ns ---
 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=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.00999
    eigenvalues: 
  0.291  0.291  0.973  0.973  0.978
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.465  0.177  0.021  0.337  0.000
  0.177  0.465  0.337  0.021  0.000
  0.099  0.259  0.604  0.038  0.000
  0.259  0.099  0.038  0.604  0.000
    occupations:
  0.978  0.000 -0.000  0.000  0.000
  0.000  0.535  0.000 -0.000 -0.327
 -0.000  0.000  0.535 -0.327  0.000
  0.000 -0.000 -0.327  0.729 -0.000
  0.000 -0.327  0.000 -0.000  0.729
N of occupied +U levels =    7.009989
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.3 secs

     total energy              =    -373.00287432 Ry
     Harris-Foulkes estimate   =    -373.45360187 Ry
     estimated scf accuracy    <       0.62503734 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-03,  avg # of iterations =  5.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   9.38679
    eigenvalues: 
  0.864  0.864  0.987  0.989  0.989
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.333  0.249  0.000  0.015  0.403
  0.249  0.333  0.000  0.403  0.015
  0.179  0.240  0.000  0.560  0.021
  0.240  0.179  0.000  0.021  0.560
    occupations:
  0.987  0.000  0.000  0.000  0.000
  0.000  0.916  0.000 -0.000 -0.062
  0.000  0.000  0.916 -0.062  0.000
  0.000 -0.000 -0.062  0.937 -0.000
  0.000 -0.062  0.000 -0.000  0.937
N of occupied +U levels =    9.386786
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.4 secs

     total energy              =    -372.46892681 Ry
     Harris-Foulkes estimate   =    -374.28453780 Ry
     estimated scf accuracy    <       6.92236107 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-03,  avg # of iterations =  4.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.25152
    eigenvalues: 
  0.368  0.368  0.962  0.962  0.966
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.495  0.162  0.022  0.322  0.000
  0.162  0.495  0.322  0.022  0.000
  0.085  0.259  0.615  0.041  0.000
  0.259  0.085  0.041  0.615  0.000
    occupations:
  0.966  0.000  0.000  0.000  0.000
  0.000  0.572  0.000 -0.000 -0.282
  0.000  0.000  0.572 -0.282  0.000
  0.000 -0.000 -0.282  0.758 -0.000
  0.000 -0.282  0.000 -0.000  0.758
N of occupied +U levels =    7.251523
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.6 secs

     total energy              =    -373.34767248 Ry
     Harris-Foulkes estimate   =    -373.39605605 Ry
     estimated scf accuracy    <       0.15046617 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.70E-04,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.33881
    eigenvalues: 
  0.383  0.383  0.966  0.966  0.971
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.485  0.168  0.021  0.326  0.000
  0.168  0.485  0.326  0.021  0.000
  0.089  0.258  0.613  0.040  0.000
  0.258  0.089  0.040  0.613  0.000
    occupations:
  0.971  0.000  0.000  0.000  0.000
  0.000  0.585  0.000 -0.000 -0.278
  0.000  0.000  0.585 -0.278  0.000
  0.000 -0.000 -0.278  0.764 -0.000
  0.000 -0.278  0.000 -0.000  0.764
N of occupied +U levels =    7.338814
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.7 secs

     total energy              =    -373.35885642 Ry
     Harris-Foulkes estimate   =    -373.36559807 Ry
     estimated scf accuracy    <       0.02469655 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.72E-05,  avg # of iterations =  4.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.58487
    eigenvalues: 
  0.443  0.443  0.968  0.968  0.971
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.459  0.183  0.021  0.338  0.000
  0.183  0.459  0.338  0.021  0.000
  0.102  0.257  0.604  0.038  0.000
  0.257  0.102  0.038  0.604  0.000
    occupations:
  0.971  0.000  0.000  0.000  0.000
  0.000  0.631  0.000 -0.000 -0.251
  0.000  0.000  0.631 -0.251  0.000
  0.000 -0.000 -0.251  0.780 -0.000
  0.000 -0.251  0.000 -0.000  0.780
N of occupied +U levels =    7.584872
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.8 secs

     total energy              =    -373.36864453 Ry
     Harris-Foulkes estimate   =    -373.37071424 Ry
     estimated scf accuracy    <       0.01364332 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-05,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.57623
    eigenvalues: 
  0.442  0.442  0.967  0.967  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.460  0.182  0.021  0.337  0.000
  0.182  0.460  0.337  0.021  0.000
  0.102  0.257  0.604  0.038  0.000
  0.257  0.102  0.038  0.604  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.630  0.000 -0.000 -0.252
  0.000  0.000  0.630 -0.252  0.000
  0.000 -0.000 -0.252  0.779 -0.000
  0.000 -0.252  0.000 -0.000  0.779
N of occupied +U levels =    7.576230
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        1.9 secs

     total energy              =    -373.36745609 Ry
     Harris-Foulkes estimate   =    -373.36891528 Ry
     estimated scf accuracy    <       0.00804248 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-05,  avg # of iterations =  3.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.48030
    eigenvalues: 
  0.419  0.419  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.473  0.174  0.021  0.331  0.000
  0.174  0.473  0.331  0.021  0.000
  0.095  0.258  0.608  0.039  0.000
  0.258  0.095  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.612  0.000 -0.000 -0.262
  0.000  0.000  0.612 -0.262  0.000
  0.000 -0.000 -0.262  0.773 -0.000
  0.000 -0.262  0.000 -0.000  0.773
N of occupied +U levels =    7.480296
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.0 secs

     total energy              =    -373.36897857 Ry
     Harris-Foulkes estimate   =    -373.36900163 Ry
     estimated scf accuracy    <       0.00022452 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.02E-07,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.48011
    eigenvalues: 
  0.419  0.419  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.473  0.175  0.021  0.331  0.000
  0.175  0.473  0.331  0.021  0.000
  0.095  0.257  0.608  0.039  0.000
  0.257  0.095  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.612  0.000 -0.000 -0.262
  0.000  0.000  0.612 -0.262  0.000
  0.000 -0.000 -0.262  0.773 -0.000
  0.000 -0.262  0.000 -0.000  0.773
N of occupied +U levels =    7.480112
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.1 secs

     total energy              =    -373.36891839 Ry
     Harris-Foulkes estimate   =    -373.36908777 Ry
     estimated scf accuracy    <       0.00026324 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.02E-07,  avg # of iterations =  4.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.52206
    eigenvalues: 
  0.429  0.429  0.967  0.967  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.465  0.179  0.021  0.335  0.000
  0.179  0.465  0.335  0.021  0.000
  0.099  0.257  0.606  0.038  0.000
  0.257  0.099  0.038  0.606  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.620  0.000 -0.000 -0.258
  0.000  0.000  0.620 -0.258  0.000
  0.000 -0.000 -0.258  0.775 -0.000
  0.000 -0.258  0.000 -0.000  0.775
N of occupied +U levels =    7.522056
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.3 secs

     total energy              =    -373.36885600 Ry
     Harris-Foulkes estimate   =    -373.36923955 Ry
     estimated scf accuracy    <       0.00139175 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.02E-07,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.48874
    eigenvalues: 
  0.421  0.421  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.261
  0.000  0.000  0.614 -0.261  0.000
  0.000 -0.000 -0.261  0.774 -0.000
  0.000 -0.261  0.000 -0.000  0.774
N of occupied +U levels =    7.488745
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.4 secs

     total energy              =    -373.36905252 Ry
     Harris-Foulkes estimate   =    -373.36905648 Ry
     estimated scf accuracy    <       0.00002282 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-08,  avg # of iterations =  1.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.48914
    eigenvalues: 
  0.421  0.421  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.175  0.021  0.332  0.000
  0.175  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.261
  0.000  0.000  0.614 -0.261  0.000
  0.000 -0.000 -0.261  0.774 -0.000
  0.000 -0.261  0.000 -0.000  0.774
N of occupied +U levels =    7.489137
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.5 secs

     total energy              =    -373.36905084 Ry
     Harris-Foulkes estimate   =    -373.36905327 Ry
     estimated scf accuracy    <       0.00001198 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-08,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49350
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.493498
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.6 secs

     total energy              =    -373.36905378 Ry
     Harris-Foulkes estimate   =    -373.36905403 Ry
     estimated scf accuracy    <       0.00000141 Ry

     iteration # 13     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.42E-09,  avg # of iterations =  1.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49336
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.493362
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.7 secs

     total energy              =    -373.36905373 Ry
     Harris-Foulkes estimate   =    -373.36905385 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration # 14     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-09,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49243
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492433
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        2.8 secs

     total energy              =    -373.36905387 Ry
     Harris-Foulkes estimate   =    -373.36905387 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 15     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.25E-11,  avg # of iterations =  4.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49246
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492462
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.0 secs

     total energy              =    -373.36905387 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          9.7E-09 Ry

     iteration # 16     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  4.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49269
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.607  0.039  0.000
  0.257  0.096  0.039  0.607  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492690
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.1 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 17     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49268
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492681
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.2 secs

     total energy              =    -373.36905387 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 18     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  3.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49256
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492561
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.3 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 19     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.97E-13,  avg # of iterations =  4.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49254
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492544
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.4 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration # 20     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-13,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49254
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492544
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.5 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     iteration # 21     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49254
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492540
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.7 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 22     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49254
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492540
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.8 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration # 23     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  5.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49256
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492558
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        3.9 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 24     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492551
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.0 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          7.2E-12 Ry

     iteration # 25     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492550
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.1 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          4.7E-12 Ry

     iteration # 26     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492550
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.2 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     iteration # 27     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492549
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.3 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          7.0E-14 Ry

     iteration # 28     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492549
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.4 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.4E-13 Ry

     iteration # 29     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.5 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          4.0E-13 Ry

     iteration # 30     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.6 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          4.3E-13 Ry

     iteration # 31     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.7 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          3.5E-13 Ry

     iteration # 32     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.8 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.3E-13 Ry

     iteration # 33     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        4.9 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.7E-13 Ry

     iteration # 34     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.0 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          8.1E-14 Ry

     iteration # 35     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.1 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.0E-13 Ry

     iteration # 36     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.2 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.1E-13 Ry

     iteration # 37     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.3 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          4.2E-14 Ry

     iteration # 38     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.4 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.3E-15 Ry

     iteration # 39     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.5 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.1E-13 Ry

     iteration # 40     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.176  0.021  0.332  0.000
  0.176  0.470  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.6 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          2.5E-14 Ry

     iteration # 41     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.471  0.176  0.021  0.332  0.000
  0.176  0.471  0.332  0.021  0.000
  0.096  0.257  0.608  0.039  0.000
  0.257  0.096  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.7 secs

     total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          1.5E-14 Ry

     iteration # 42     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.49255
    eigenvalues: 
  0.422  0.422  0.966  0.966  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.470  0.177  0.021  0.332  0.000
  0.177  0.470  0.332  0.021  0.000
  0.097  0.257  0.608  0.039  0.000
  0.257  0.097  0.039  0.608  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.614  0.000 -0.000 -0.260
  0.000  0.000  0.614 -0.260  0.000
  0.000 -0.000 -0.260  0.774 -0.000
  0.000 -0.260  0.000 -0.000  0.774
N of occupied +U levels =    7.492548
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.9 secs

     End of self-consistent calculation

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

   -83.7906 -47.1980 -47.1980 -47.1835 -33.4997  -9.3987  -7.6465   3.6569
     5.5773   5.5773   8.4284   8.5733   8.5733   9.8068   9.8068  10.7264

     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):

   -83.7833 -47.2776 -47.2168 -47.1710 -33.4607  -7.7823  -7.6326   3.4234
     4.9566   5.4484   5.7790   7.0390   7.2714   9.8436  10.4961  10.8108

     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):

   -83.7832 -47.2772 -47.2170 -47.1697 -33.4607  -7.7570  -7.6470   3.3034
     4.2099   5.9415   6.4988   7.0123   7.1758   9.6233  10.4975  10.7960

     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):

   -83.7906 -47.1983 -47.1983 -47.1822 -33.4993  -9.2676  -7.8635   4.6981
     5.6106   5.6106   6.8848   8.4988   8.4988   9.8056   9.8056  10.8485

     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):    10.8485

!    total energy              =    -373.36905388 Ry
     Harris-Foulkes estimate   =    -373.36905388 Ry
     estimated scf accuracy    <          4.3E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -253.47928104 Ry
     hartree contribution      =     142.54673282 Ry
     xc contribution           =     -51.37461249 Ry
     ewald contribution        =    -211.06189316 Ry
     Hubbard energy            =       0.00000000 Ry

     convergence has been achieved in  42 iterations

     Writing output data file LiCoO2.save/
 
     init_run     :      0.35s CPU      0.36s WALL (       1 calls)
     electrons    :      4.66s CPU      4.69s 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 :      0.03s CPU      0.03s WALL (       4 calls)
     potinit      :      0.06s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.23s CPU      0.23s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.12s CPU      2.14s WALL (      42 calls)
     sum_band     :      1.30s CPU      1.30s WALL (      42 calls)
     v_of_rho     :      0.55s CPU      0.55s WALL (      43 calls)
     v_h          :      0.02s CPU      0.03s WALL (      43 calls)
     v_xc         :      0.52s CPU      0.52s WALL (      43 calls)
     newd         :      0.61s CPU      0.61s WALL (      43 calls)
     mix_rho      :      0.06s CPU      0.06s WALL (      42 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     344 calls)
     cegterg      :      2.04s CPU      2.07s WALL (     168 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     168 calls)
     addusdens    :      0.80s CPU      0.81s WALL (      42 calls)

     Called by *egterg:
     h_psi        :      1.77s CPU      1.80s WALL (     567 calls)
     s_psi        :      0.02s CPU      0.01s WALL (     571 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     395 calls)
     cdiaghg      :      0.21s CPU      0.21s WALL (     563 calls)
     cegterg:over :      0.03s CPU      0.03s WALL (     395 calls)
     cegterg:upda :      0.01s CPU      0.01s WALL (     395 calls)
     cegterg:last :      0.00s CPU      0.01s WALL (     169 calls)

     Called by h_psi:
     h_psi:pot    :      1.76s CPU      1.78s WALL (     567 calls)
     h_psi:calbec :      0.03s CPU      0.02s WALL (     567 calls)
     vloc_psi     :      1.72s CPU      1.74s WALL (     567 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     567 calls)
     vhpsi        :      0.01s CPU      0.01s WALL (     567 calls)

     General routines
     calbec       :      0.04s CPU      0.04s WALL (    1474 calls)
     fft          :      0.24s CPU      0.25s WALL (     557 calls)
     ffts         :      0.02s CPU      0.02s WALL (      85 calls)
     fftw         :      1.98s CPU      1.93s WALL (   15538 calls)
     interpolate  :      0.03s CPU      0.03s WALL (      43 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)
 
     Parallel routines
     fft_scatt_xy :      0.26s CPU      0.31s WALL (   16180 calls)
     fft_scatt_yz :      0.37s CPU      0.39s WALL (   16180 calls)

     Hubbard U routines
     new_ns       :      0.01s CPU      0.01s WALL (      42 calls)
     vhpsi        :      0.01s CPU      0.01s WALL (     567 calls)
 
     PWSCF        :      5.85s CPU      5.88s WALL

 
   This run was terminated on:  13:32:46   6Sep2018            

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