
     Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:28:15 

     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);
          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     1 processors
     Reading input from NiO.scf.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Ni_PBE_TM_2pj.UPF: wavefunction(s)  3S 3P 3D renormalized
               file Ni_PBE_TM_2pj.UPF: wavefunction(s)  3S 3P 3D renormalized

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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1151    1151    287                19477    19477    2437

     Generating pointlists ...
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    1
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    2
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    3


     bravais-lattice index     =            5
     lattice parameter (alat)  =       9.6715  a.u.
     unit-cell volume          =     246.2189 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        48.00 (up:  24.00, down:  24.00)
     number of Kohn-Sham states=           24
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     280.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   9.671550  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.833333  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.288675  -0.166667   0.942809 )  
               a(2) = (   0.000000   0.333333   0.942809 )  
               a(3) = (  -0.288675  -0.166667   0.942809 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.732051 -1.000000  0.353553 )  
               b(2) = (  0.000000  2.000000  0.353553 )  
               b(3) = ( -1.732051 -1.000000  0.353553 )  


     PseudoPot. # 1 for Ni read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
     MD5 check sum: 3fd375d40f68096c892dcf97f555543a
     Pseudo is Norm-conserving, Zval = 18.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for Ni read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
     MD5 check sum: 3fd375d40f68096c892dcf97f555543a
     Pseudo is Norm-conserving, Zval = 18.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 3 for O  read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/O_PBE_TM.UPF
     MD5 check sum: 7269e4db10efbd9bf64de7c8e654fab0
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1095 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Ni            18.00    58.69340     Ni( 1.00)
        NiB           18.00    58.69340     Ni( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           1.000
        NiB         -1.000
        O            0.000


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Ni             2     7.6000   0.0000   0.0000   0.0000
        NiB            2     7.6000   0.0000   0.0000   0.0000



     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ni  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           NiB tau(   2) = (   0.0000000   0.6666667   0.4714045  )
         3           O   tau(   3) = (   0.2886751  -0.1666667   0.2357023  )
         4           O   tau(   4) = (  -0.2886751   0.1666667  -0.2357023  )

     number of k points=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
        k(    2) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:    19477 G-vectors     FFT dimensions: (  54,  54,  54)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.89 Mb     (    2437,   24)
        Atomic Hubbard wavefuncts       0.37 Mb     (    2437,   10)
        NL pseudopotentials             0.37 Mb     (    2437,   10)
        Each V/rho on FFT grid          4.81 Mb     (  157464,   2)
        Each G-vector array             0.15 Mb     (   19477)
        G-vector shells                 0.01 Mb     (    1293)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         3.57 Mb     (    2437,   96)
        Each subspace H/S matrix        0.14 Mb     (      96,   96)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      10,   24)
        Arrays for rho mixing          19.22 Mb     (  157464,    8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000640
     Check: negative starting charge=(component2):   -0.000640

     starting charge   44.00000, renormalised to   48.00000

     negative rho (up, down):  6.983E-04 6.983E-04
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  7.60000000
alpha( 1) =  0.00000000
U( 2)     =  7.60000000
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   5.00000  3.00000  8.00000
   spin  1
    eigenvalues: 
  1.000  1.000  1.000  1.000  1.000
    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:
  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
   spin  2
    eigenvalues: 
  0.600  0.600  0.600  0.600  0.600
    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:
  0.600  0.000  0.000  0.000  0.000
  0.000  0.600  0.000  0.000  0.000
  0.000  0.000  0.600  0.000  0.000
  0.000  0.000  0.000  0.600  0.000
  0.000  0.000  0.000  0.000  0.600
atomic mag. moment =     2.000000
atom    2   Tr[ns(na)] (up, down, total) =   3.00000  5.00000  8.00000
   spin  1
    eigenvalues: 
  0.600  0.600  0.600  0.600  0.600
    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:
  0.600  0.000  0.000  0.000  0.000
  0.000  0.600  0.000  0.000  0.000
  0.000  0.000  0.600  0.000  0.000
  0.000  0.000  0.000  0.600  0.000
  0.000  0.000  0.000  0.000  0.600
   spin  2
    eigenvalues: 
  1.000  1.000  1.000  1.000  1.000
    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:
  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
atomic mag. moment =    -2.000000
N of occupied +U levels =   16.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are   26 randomized atomic wfcs

     total cpu time spent up to now is        1.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  7.60000000
alpha( 1) =  0.00000000
U( 2)     =  7.60000000
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.41048  0.31278  3.72325
   spin  1
    eigenvalues: 
  0.633  0.633  0.636  0.755  0.755
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.001  0.532  0.000  0.192  0.275
  0.532  0.001  0.000  0.275  0.192
  0.467  0.001  0.000  0.313  0.219
  0.001  0.467  0.000  0.219  0.313
    occupations:
  0.636  0.000  0.000  0.000  0.000
  0.000  0.690  0.000 -0.000  0.061
  0.000  0.000  0.690  0.061 -0.000
  0.000 -0.000  0.061  0.698 -0.000
  0.000  0.061 -0.000 -0.000  0.698
   spin  2
    eigenvalues: 
  0.031  0.031  0.048  0.048  0.155
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.013  0.429  0.295  0.264  0.000
  0.429  0.013  0.264  0.295  0.000
  0.542  0.016  0.209  0.233  0.000
  0.016  0.542  0.233  0.209  0.000
    occupations:
  0.155  0.000  0.000  0.000  0.000
  0.000  0.040  0.000 -0.000  0.009
  0.000  0.000  0.040  0.009 -0.000
  0.000 -0.000  0.009  0.038 -0.000
  0.000  0.009 -0.000 -0.000  0.038
atomic mag. moment =     3.097700
atom    2   Tr[ns(na)] (up, down, total) =   0.31269  3.41051  3.72320
   spin  1
    eigenvalues: 
  0.031  0.031  0.048  0.048  0.155
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.011  0.429  0.298  0.261  0.000
  0.429  0.011  0.261  0.298  0.000
  0.545  0.015  0.206  0.235  0.000
  0.015  0.545  0.235  0.206  0.000
    occupations:
  0.155  0.000  0.000  0.000  0.000
  0.000  0.040  0.000 -0.000  0.009
  0.000  0.000  0.040  0.009 -0.000
  0.000 -0.000  0.009  0.038 -0.000
  0.000  0.009 -0.000 -0.000  0.038
   spin  2
    eigenvalues: 
  0.633  0.633  0.636  0.755  0.755
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.001  0.532  0.000  0.193  0.275
  0.532  0.001  0.000  0.275  0.193
  0.467  0.001  0.000  0.313  0.220
  0.001  0.467  0.000  0.220  0.313
    occupations:
  0.636  0.000  0.000  0.000  0.000
  0.000  0.690  0.000 -0.000  0.061
  0.000  0.000  0.690  0.061 -0.000
  0.000 -0.000  0.061  0.698 -0.000
  0.000  0.061 -0.000 -0.000  0.698
atomic mag. moment =    -3.097822
N of occupied +U levels =    7.446456
 --- exit write_ns ---

     Magnetic moment per site:
     atom:    1    charge:   15.0228    magn:   12.5041    constr:    0.0000
     atom:    2    charge:   15.0228    magn:  -12.5041    constr:    0.0000
     atom:    3    charge:    6.1326    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    6.1326    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is        3.3 secs

     total energy              =    -709.30687493 Ry
     Harris-Foulkes estimate   =    -732.06068453 Ry
     estimated scf accuracy    <      94.56105033 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.85 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   14.6205    magn:    9.3017    constr:    0.0000
     atom:    2    charge:   14.6205    magn:   -9.3017    constr:    0.0000
     atom:    3    charge:    6.1280    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    6.1280    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is        5.0 secs

     total energy              =    -722.54780215 Ry
     Harris-Foulkes estimate   =    -720.31450208 Ry
     estimated scf accuracy    <      12.07912243 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     8.96 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     Magnetic moment per site:
     atom:    1    charge:   14.9045    magn:    7.4877    constr:    0.0000
     atom:    2    charge:   14.9045    magn:   -7.4878    constr:    0.0000
     atom:    3    charge:    5.9605    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    5.9605    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is        6.4 secs

     total energy              =    -724.84432443 Ry
     Harris-Foulkes estimate   =    -723.63628543 Ry
     estimated scf accuracy    <       7.23496557 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.80 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.1529    magn:    2.8625    constr:    0.0000
     atom:    2    charge:   15.1530    magn:   -2.8625    constr:    0.0000
     atom:    3    charge:    5.8599    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.8599    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is        7.6 secs

     total energy              =    -726.70529109 Ry
     Harris-Foulkes estimate   =    -725.01211912 Ry
     estimated scf accuracy    <       3.30934379 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     5.62 Bohr mag/cell

     iteration #  5     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.89E-03,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:   15.0949    magn:    2.2177    constr:    0.0000
     atom:    2    charge:   15.0948    magn:   -2.2177    constr:    0.0000
     atom:    3    charge:    5.9267    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.9267    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is        8.7 secs

     total energy              =    -726.89375409 Ry
     Harris-Foulkes estimate   =    -726.90501858 Ry
     estimated scf accuracy    <       0.14961882 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     4.85 Bohr mag/cell

     iteration #  6     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-04,  avg # of iterations =  6.0

     Magnetic moment per site:
     atom:    1    charge:   15.1068    magn:    2.1970    constr:    0.0000
     atom:    2    charge:   15.1067    magn:   -2.1970    constr:    0.0000
     atom:    3    charge:    5.9176    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.9176    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       10.2 secs

     total energy              =    -727.04978540 Ry
     Harris-Foulkes estimate   =    -727.06391795 Ry
     estimated scf accuracy    <       0.51328430 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.74 Bohr mag/cell

     iteration #  7     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-04,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.1503    magn:    2.0491    constr:    0.0000
     atom:    2    charge:   15.1503    magn:   -2.0491    constr:    0.0000
     atom:    3    charge:    5.8556    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8556    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       11.4 secs

     total energy              =    -727.03443591 Ry
     Harris-Foulkes estimate   =    -727.05033712 Ry
     estimated scf accuracy    <       0.45616921 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.74 Bohr mag/cell

     iteration #  8     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-04,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:   15.1891    magn:    1.8627    constr:    0.0000
     atom:    2    charge:   15.1892    magn:   -1.8626    constr:    0.0000
     atom:    3    charge:    5.8082    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8082    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       12.6 secs

     total energy              =    -727.05621503 Ry
     Harris-Foulkes estimate   =    -727.04370737 Ry
     estimated scf accuracy    <       0.22188320 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.75 Bohr mag/cell

     iteration #  9     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-04,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.1538    magn:    1.9801    constr:    0.0000
     atom:    2    charge:   15.1537    magn:   -1.9801    constr:    0.0000
     atom:    3    charge:    5.8639    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.8639    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       13.8 secs

     total energy              =    -727.08347563 Ry
     Harris-Foulkes estimate   =    -727.06958011 Ry
     estimated scf accuracy    <       0.11748123 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.68 Bohr mag/cell

     iteration # 10     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.2020    magn:    1.7719    constr:    0.0000
     atom:    2    charge:   15.2019    magn:   -1.7719    constr:    0.0000
     atom:    3    charge:    5.8169    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8169    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       15.0 secs

     total energy              =    -727.07698793 Ry
     Harris-Foulkes estimate   =    -727.08769197 Ry
     estimated scf accuracy    <       0.20611891 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     3.70 Bohr mag/cell

     iteration # 11     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2142    magn:    1.7507    constr:    0.0000
     atom:    2    charge:   15.2142    magn:   -1.7507    constr:    0.0000
     atom:    3    charge:    5.8015    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8015    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       16.3 secs

     total energy              =    -727.10074064 Ry
     Harris-Foulkes estimate   =    -727.10608471 Ry
     estimated scf accuracy    <       0.11695801 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.53 Bohr mag/cell

     iteration # 12     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.44E-04,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.2339    magn:    1.6819    constr:    0.0000
     atom:    2    charge:   15.2338    magn:   -1.6819    constr:    0.0000
     atom:    3    charge:    5.7859    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.7859    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       17.5 secs

     total energy              =    -727.10205621 Ry
     Harris-Foulkes estimate   =    -727.10195403 Ry
     estimated scf accuracy    <       0.08038406 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.53 Bohr mag/cell

     iteration # 13     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.67E-04,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2555    magn:    1.5682    constr:    0.0000
     atom:    2    charge:   15.2555    magn:   -1.5681    constr:    0.0000
     atom:    3    charge:    5.7569    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7569    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       18.8 secs

     total energy              =    -727.10463242 Ry
     Harris-Foulkes estimate   =    -727.10870612 Ry
     estimated scf accuracy    <       0.03520227 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.52 Bohr mag/cell

     iteration # 14     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.33E-05,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2609    magn:    1.5738    constr:    0.0000
     atom:    2    charge:   15.2609    magn:   -1.5737    constr:    0.0000
     atom:    3    charge:    5.7510    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7510    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       20.3 secs

     total energy              =    -727.12381666 Ry
     Harris-Foulkes estimate   =    -727.12169492 Ry
     estimated scf accuracy    <       0.00839886 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.45 Bohr mag/cell

     iteration # 15     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.75E-05,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2655    magn:    1.5654    constr:    0.0000
     atom:    2    charge:   15.2655    magn:   -1.5653    constr:    0.0000
     atom:    3    charge:    5.7438    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7438    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       21.7 secs

     total energy              =    -727.12819186 Ry
     Harris-Foulkes estimate   =    -727.12707212 Ry
     estimated scf accuracy    <       0.00441307 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.45 Bohr mag/cell

     iteration # 16     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  7.0

     Magnetic moment per site:
     atom:    1    charge:   15.2588    magn:    1.5932    constr:    0.0000
     atom:    2    charge:   15.2588    magn:   -1.5931    constr:    0.0000
     atom:    3    charge:    5.7475    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7475    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       23.2 secs

     total energy              =    -727.13401016 Ry
     Harris-Foulkes estimate   =    -727.14956673 Ry
     estimated scf accuracy    <       0.25285311 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.91 Bohr mag/cell

     iteration # 17     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2579    magn:    1.6378    constr:    0.0000
     atom:    2    charge:   15.2579    magn:   -1.6377    constr:    0.0000
     atom:    3    charge:    5.7561    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.7561    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       24.5 secs

     total energy              =    -727.09511973 Ry
     Harris-Foulkes estimate   =    -727.13500844 Ry
     estimated scf accuracy    <       0.27876528 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.90 Bohr mag/cell

     iteration # 18     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2598    magn:    1.6344    constr:    0.0000
     atom:    2    charge:   15.2598    magn:   -1.6343    constr:    0.0000
     atom:    3    charge:    5.7564    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.7564    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       26.0 secs

     total energy              =    -727.09675061 Ry
     Harris-Foulkes estimate   =    -727.09817009 Ry
     estimated scf accuracy    <       0.30242760 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.87 Bohr mag/cell

     iteration # 19     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.2595    magn:    1.5740    constr:    0.0000
     atom:    2    charge:   15.2595    magn:   -1.5740    constr:    0.0000
     atom:    3    charge:    5.7303    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7303    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       27.4 secs

     total energy              =    -727.14385656 Ry
     Harris-Foulkes estimate   =    -727.09676205 Ry
     estimated scf accuracy    <       0.29895449 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.87 Bohr mag/cell

     iteration # 20     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  5.0

     Magnetic moment per site:
     atom:    1    charge:   15.2400    magn:    1.6275    constr:    0.0000
     atom:    2    charge:   15.2400    magn:   -1.6276    constr:    0.0000
     atom:    3    charge:    5.7412    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    5.7412    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is       29.3 secs

     total energy              =    -727.10156892 Ry
     Harris-Foulkes estimate   =    -727.15343067 Ry
     estimated scf accuracy    <       0.25310675 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.97 Bohr mag/cell

     iteration # 21     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2330    magn:    1.6433    constr:    0.0000
     atom:    2    charge:   15.2330    magn:   -1.6434    constr:    0.0000
     atom:    3    charge:    5.7420    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    5.7420    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is       31.1 secs

     total energy              =    -727.10478462 Ry
     Harris-Foulkes estimate   =    -727.10969354 Ry
     estimated scf accuracy    <       0.30585750 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.99 Bohr mag/cell

     iteration # 22     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:   15.2448    magn:    1.6178    constr:    0.0000
     atom:    2    charge:   15.2448    magn:   -1.6178    constr:    0.0000
     atom:    3    charge:    5.7453    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7453    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       32.3 secs

     total energy              =    -727.10262111 Ry
     Harris-Foulkes estimate   =    -727.10489772 Ry
     estimated scf accuracy    <       0.32940882 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.99 Bohr mag/cell

     iteration # 23     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.2306    magn:    1.6538    constr:    0.0000
     atom:    2    charge:   15.2306    magn:   -1.6539    constr:    0.0000
     atom:    3    charge:    5.7369    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    5.7369    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is       33.6 secs

     total energy              =    -727.12705144 Ry
     Harris-Foulkes estimate   =    -727.10292513 Ry
     estimated scf accuracy    <       0.30100558 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.96 Bohr mag/cell

     iteration # 24     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4562    magn:    0.9593    constr:    0.0000
     atom:    2    charge:   15.4562    magn:   -0.9590    constr:    0.0000
     atom:    3    charge:    5.7826    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.7826    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       35.1 secs

     total energy              =    -727.06927304 Ry
     Harris-Foulkes estimate   =    -727.12941344 Ry
     estimated scf accuracy    <       0.32567005 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     3.01 Bohr mag/cell

     iteration # 25     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  6.0

     Magnetic moment per site:
     atom:    1    charge:   15.4534    magn:    0.9098    constr:    0.0000
     atom:    2    charge:   15.4536    magn:   -0.9096    constr:    0.0000
     atom:    3    charge:    5.7823    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.7823    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       37.1 secs

     total energy              =    -727.19399263 Ry
     Harris-Foulkes estimate   =    -727.18968766 Ry
     estimated scf accuracy    <       0.07482868 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.09 Bohr mag/cell

     iteration # 26     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4633    magn:    0.8318    constr:    0.0000
     atom:    2    charge:   15.4630    magn:   -0.8319    constr:    0.0000
     atom:    3    charge:    5.7737    magn:    0.0001    constr:    0.0000
     atom:    4    charge:    5.7737    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is       38.4 secs

     total energy              =    -727.21865776 Ry
     Harris-Foulkes estimate   =    -727.19483949 Ry
     estimated scf accuracy    <       0.07660961 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     1.97 Bohr mag/cell

     iteration # 27     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4603    magn:    0.8206    constr:    0.0000
     atom:    2    charge:   15.4647    magn:   -0.8198    constr:    0.0000
     atom:    3    charge:    5.7712    magn:   -0.0003    constr:    0.0000
     atom:    4    charge:    5.7712    magn:   -0.0003    constr:    0.0000

     total cpu time spent up to now is       40.1 secs

     total energy              =    -727.25720285 Ry
     Harris-Foulkes estimate   =    -727.22231593 Ry
     estimated scf accuracy    <       0.05488355 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     1.91 Bohr mag/cell

     iteration # 28     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  5.0

     Magnetic moment per site:
     atom:    1    charge:   15.4521    magn:    0.8385    constr:    0.0000
     atom:    2    charge:   15.4525    magn:   -0.8385    constr:    0.0000
     atom:    3    charge:    5.7874    magn:    0.0002    constr:    0.0000
     atom:    4    charge:    5.7874    magn:    0.0002    constr:    0.0000

     total cpu time spent up to now is       42.0 secs

     total energy              =    -727.29544218 Ry
     Harris-Foulkes estimate   =    -727.29304487 Ry
     estimated scf accuracy    <       0.01179184 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.15 Bohr mag/cell

     iteration # 29     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4700    magn:    0.8518    constr:    0.0000
     atom:    2    charge:   15.4710    magn:   -0.8516    constr:    0.0000
     atom:    3    charge:    5.7649    magn:    0.0001    constr:    0.0000
     atom:    4    charge:    5.7649    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is       43.7 secs

     total energy              =    -727.29844788 Ry
     Harris-Foulkes estimate   =    -727.29998438 Ry
     estimated scf accuracy    <       0.00887374 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.09 Bohr mag/cell

     iteration # 30     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  5.0

     Magnetic moment per site:
     atom:    1    charge:   15.4577    magn:    1.0014    constr:    0.0000
     atom:    2    charge:   15.4599    magn:   -1.0008    constr:    0.0000
     atom:    3    charge:    5.7819    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.7819    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is       45.3 secs

     total energy              =    -727.30861541 Ry
     Harris-Foulkes estimate   =    -727.30731481 Ry
     estimated scf accuracy    <       0.02209717 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.41 Bohr mag/cell

     iteration # 31     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4379    magn:    1.1256    constr:    0.0000
     atom:    2    charge:   15.4396    magn:   -1.1252    constr:    0.0000
     atom:    3    charge:    5.8065    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8065    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       46.8 secs

     total energy              =    -727.30785887 Ry
     Harris-Foulkes estimate   =    -727.31051404 Ry
     estimated scf accuracy    <       0.01653957 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.58 Bohr mag/cell

     iteration # 32     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.19E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4370    magn:    1.1284    constr:    0.0000
     atom:    2    charge:   15.4376    magn:   -1.1284    constr:    0.0000
     atom:    3    charge:    5.8065    magn:    0.0001    constr:    0.0000
     atom:    4    charge:    5.8065    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is       48.6 secs

     total energy              =    -727.31199796 Ry
     Harris-Foulkes estimate   =    -727.31212564 Ry
     estimated scf accuracy    <       0.00051890 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.61 Bohr mag/cell

     iteration # 33     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.08E-06,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4363    magn:    1.1577    constr:    0.0000
     atom:    2    charge:   15.4358    magn:   -1.1580    constr:    0.0000
     atom:    3    charge:    5.8100    magn:    0.0002    constr:    0.0000
     atom:    4    charge:    5.8100    magn:    0.0002    constr:    0.0000

     total cpu time spent up to now is       49.9 secs

     total energy              =    -727.31234828 Ry
     Harris-Foulkes estimate   =    -727.31219819 Ry
     estimated scf accuracy    <       0.00040112 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.62 Bohr mag/cell

     iteration # 34     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.36E-07,  avg # of iterations =  3.5

     Magnetic moment per site:
     atom:    1    charge:   15.4351    magn:    1.1783    constr:    0.0000
     atom:    2    charge:   15.4345    magn:   -1.1783    constr:    0.0000
     atom:    3    charge:    5.8113    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.8113    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       51.3 secs

     total energy              =    -727.31243578 Ry
     Harris-Foulkes estimate   =    -727.31240597 Ry
     estimated scf accuracy    <       0.00011591 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.64 Bohr mag/cell

     iteration # 35     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.41E-07,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4337    magn:    1.1819    constr:    0.0000
     atom:    2    charge:   15.4335    magn:   -1.1818    constr:    0.0000
     atom:    3    charge:    5.8124    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.8124    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       52.8 secs

     total energy              =    -727.31255557 Ry
     Harris-Foulkes estimate   =    -727.31254448 Ry
     estimated scf accuracy    <       0.00010664 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.68 Bohr mag/cell

     iteration # 36     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  2.5

     Magnetic moment per site:
     atom:    1    charge:   15.4312    magn:    1.1903    constr:    0.0000
     atom:    2    charge:   15.4314    magn:   -1.1897    constr:    0.0000
     atom:    3    charge:    5.8142    magn:   -0.0004    constr:    0.0000
     atom:    4    charge:    5.8142    magn:   -0.0004    constr:    0.0000

     total cpu time spent up to now is       54.1 secs

     total energy              =    -727.31256389 Ry
     Harris-Foulkes estimate   =    -727.31256326 Ry
     estimated scf accuracy    <       0.00002932 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.68 Bohr mag/cell

     iteration # 37     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.11E-08,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4311    magn:    1.1893    constr:    0.0000
     atom:    2    charge:   15.4311    magn:   -1.1887    constr:    0.0000
     atom:    3    charge:    5.8141    magn:   -0.0003    constr:    0.0000
     atom:    4    charge:    5.8141    magn:   -0.0003    constr:    0.0000

     total cpu time spent up to now is       55.7 secs

     total energy              =    -727.31258514 Ry
     Harris-Foulkes estimate   =    -727.31258049 Ry
     estimated scf accuracy    <       0.00000952 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 38     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-08,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4307    magn:    1.1908    constr:    0.0000
     atom:    2    charge:   15.4307    magn:   -1.1904    constr:    0.0000
     atom:    3    charge:    5.8142    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.8142    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is       57.2 secs

     total energy              =    -727.31259231 Ry
     Harris-Foulkes estimate   =    -727.31259156 Ry
     estimated scf accuracy    <       0.00000243 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 39     ecut=    70.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.07E-09,  avg # of iterations =  4.0

     Magnetic moment per site:
     atom:    1    charge:   15.4310    magn:    1.1901    constr:    0.0000
     atom:    2    charge:   15.4310    magn:   -1.1900    constr:    0.0000
     atom:    3    charge:    5.8140    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.8140    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       58.7 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  7.60000000
alpha( 1) =  0.00000000
U( 2)     =  7.60000000
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.69493  3.56013  8.25506
   spin  1
    eigenvalues: 
  0.907  0.907  0.956  0.956  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.722  0.044  0.018  0.215  0.000
  0.044  0.722  0.215  0.018  0.000
  0.014  0.220  0.706  0.060  0.000
  0.220  0.014  0.060  0.706  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.918  0.000 -0.000 -0.021
  0.000  0.000  0.918 -0.021 -0.000
  0.000 -0.000 -0.021  0.944 -0.000
  0.000 -0.021 -0.000 -0.000  0.944
   spin  2
    eigenvalues: 
  0.345  0.345  0.952  0.952  0.966
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.422  0.210  0.018  0.351  0.000
  0.210  0.422  0.351  0.018  0.000
  0.122  0.246  0.602  0.030  0.000
  0.246  0.122  0.030  0.602  0.000
    occupations:
  0.966  0.000  0.000  0.000  0.000
  0.000  0.569  0.000 -0.000 -0.292
  0.000  0.000  0.569 -0.292  0.000
  0.000 -0.000 -0.292  0.729 -0.000
  0.000 -0.292  0.000 -0.000  0.729
atomic mag. moment =     1.134809
atom    2   Tr[ns(na)] (up, down, total) =   3.56017  4.69490  8.25507
   spin  1
    eigenvalues: 
  0.345  0.345  0.952  0.952  0.966
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.424  0.208  0.018  0.350  0.000
  0.208  0.424  0.350  0.018  0.000
  0.121  0.246  0.602  0.030  0.000
  0.246  0.121  0.030  0.602  0.000
    occupations:
  0.966  0.000  0.000  0.000  0.000
  0.000  0.568  0.000 -0.000 -0.292
  0.000  0.000  0.568 -0.292  0.000
  0.000 -0.000 -0.292  0.729 -0.000
  0.000 -0.292  0.000 -0.000  0.729
   spin  2
    eigenvalues: 
  0.907  0.907  0.956  0.956  0.970
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.721  0.045  0.018  0.216  0.000
  0.045  0.721  0.216  0.018  0.000
  0.014  0.221  0.706  0.060  0.000
  0.221  0.014  0.060  0.706  0.000
    occupations:
  0.970  0.000  0.000  0.000  0.000
  0.000  0.918  0.000 -0.000 -0.021
  0.000  0.000  0.918 -0.021 -0.000
  0.000 -0.000 -0.021  0.944 -0.000
  0.000 -0.021 -0.000 -0.000  0.944
atomic mag. moment =    -1.134731
N of occupied +U levels =   16.510133
 --- exit write_ns ---

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


          k = 0.0000 0.0000 0.0000 (  2437 PWs)   bands (ev):

  -103.0940-101.6567 -62.3520 -62.3520 -62.0873 -60.7906 -60.7906 -60.6730
    -4.4816  -2.7578   6.0218   8.9767   8.9767  10.6714  10.7169  10.7169
    12.3000  12.3000  13.0780  13.1445  13.1445  13.5601  13.9509  13.9509

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


          k = 0.0000 0.0000 0.0000 (  2437 PWs)   bands (ev):

  -103.0929-101.6573 -62.3496 -62.3496 -62.0891 -60.7917 -60.7917 -60.6724
    -4.4819  -2.7582   6.0219   8.9785   8.9785  10.6716  10.7171  10.7171
    12.3007  12.3007  13.0778  13.1440  13.1440  13.5603  13.9500  13.9500

     highest occupied level (ev):    13.9509

!    total energy              =    -727.31259458 Ry
     Harris-Foulkes estimate   =    -727.31259414 Ry
     estimated scf accuracy    <       0.00000070 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -387.31217522 Ry
     hartree contribution      =     216.05069607 Ry
     xc contribution           =     -78.88593473 Ry
     ewald contribution        =    -477.64553572 Ry
     Hubbard energy            =       0.48035503 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     convergence has been achieved in  39 iterations

     Writing output data file NiO.save

     init_run     :      1.29s CPU      1.34s WALL (       1 calls)
     electrons    :     53.59s CPU     57.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.32s CPU      0.35s WALL (       1 calls)
     potinit      :      0.37s CPU      0.39s WALL (       1 calls)

     Called by electrons:
     c_bands      :     33.52s CPU     35.74s WALL (      39 calls)
     sum_band     :      6.34s CPU      6.66s WALL (      39 calls)
     v_of_rho     :     11.49s CPU     12.30s WALL (      40 calls)
     mix_rho      :      0.96s CPU      1.22s WALL (      39 calls)

     Called by c_bands:
     init_us_2    :      0.13s CPU      0.14s WALL (     160 calls)
     cegterg      :     33.39s CPU     35.59s WALL (      78 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     28.24s CPU     30.23s WALL (     368 calls)
     g_psi        :      0.16s CPU      0.16s WALL (     288 calls)
     cdiaghg      :      0.70s CPU      0.71s WALL (     366 calls)

     Called by h_psi:
     add_vuspsi   :      0.25s CPU      0.26s WALL (     368 calls)
     vhpsi        :      0.53s CPU      0.53s WALL (     368 calls)

     General routines
     calbec       :      0.66s CPU      0.67s WALL (     816 calls)
     fft          :      3.39s CPU      3.62s WALL (     837 calls)
     fftw         :     28.35s CPU     30.51s WALL (   12212 calls)
     davcio       :      0.01s CPU      0.01s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      2.05s CPU      2.11s WALL (   13049 calls)

     Hubbard U routines
     new_ns       :      0.13s CPU      0.13s WALL (      39 calls)
     vhpsi        :      0.53s CPU      0.53s WALL (     368 calls)

     PWSCF        :    55.03s CPU        58.75s WALL


   This run was terminated on:  16:29:13  20Aug2015            

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