Program PWSCF v.6.3 starts on  4Feb2019 at 15: 3:48 

     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 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s)  3D renormalized
               file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s)  3D renormalized
               file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s)  4S 3D 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         207     105     33                 5652     2016     371
     Max         208     106     35                 5656     2019     372
     Sum        1663     847    271                45239    16145    2975
 


     bravais-lattice index     =            7
     lattice parameter (alat)  =       7.8000  a.u.
     unit-cell volume          =     335.5589 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=           29
     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)=   7.800000  celldm(2)=   0.000000  celldm(3)=   1.414214
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000  -0.500000   0.707107 )  
               a(2) = (   0.500000   0.500000   0.707107 )  
               a(3) = (  -0.500000  -0.500000   0.707107 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -1.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.707107 )  
               b(3) = ( -1.000000  0.000000  0.707107 )  


     PseudoPot. # 1 for Mn read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
     MD5 check sum: 61e28eea34dae291f95a967fe31318f1
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1187 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 Ni read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1195 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. # 3 for Ga read from file:
     /scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
     MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1205 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 


     atomic species   valence    mass     pseudopotential
        Mn            15.00    54.93800     Mn( 1.00)
        Ni            10.00    58.69300     Ni( 1.00)
        Ga            13.00    69.72300     Ga( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Mn           0.500
        Ni           0.500
        Ga           0.000


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



     16 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 [0,0,1]        

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

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


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

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

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


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

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

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


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

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

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


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

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

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


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

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

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


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

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

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


      isym =  9     inversion                                    

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

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


      isym = 10     inv. 180 deg rotation - cart. axis [0,0,1]   

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

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


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

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

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


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

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

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


      isym = 13     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(13) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 14     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(14) = (    -1          1          1      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(14) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 15     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(15) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     1         -1         -1      )

 cart.    s(15) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 16     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(16) = (     0         -1          0      )
                  (     1         -1         -1      )
                  (    -1          0          0      )

 cart.    s(16) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


     point group D_4h(4/mmm)
     there are 10 classes
     the character table:

       E     2C4   C2    2C2'  2C2'' i     2S4   s_h   2s_v  2s_d 
A_1g   1.00  1.00  1.00  1.00  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  1.00  1.00 -1.00 -1.00
B_1g   1.00 -1.00  1.00  1.00 -1.00  1.00 -1.00  1.00  1.00 -1.00
B_2g   1.00 -1.00  1.00 -1.00  1.00  1.00 -1.00  1.00 -1.00  1.00
E_g    2.00  0.00 -2.00  0.00  0.00  2.00  0.00 -2.00  0.00  0.00
A_1u   1.00  1.00  1.00  1.00  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 -1.00 -1.00  1.00  1.00
B_1u   1.00 -1.00  1.00  1.00 -1.00 -1.00  1.00 -1.00 -1.00  1.00
B_2u   1.00 -1.00  1.00 -1.00  1.00 -1.00  1.00 -1.00  1.00 -1.00
E_u    2.00  0.00 -2.00  0.00  0.00 -2.00  0.00  2.00  0.00  0.00

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

     E        1
          identity                                               
     2C4      7    8
           90 deg rotation - cart. axis [0,0,-1]                 
     C2       2
          180 deg rotation - cart. axis [0,0,1]                  
     2C2'     3    4
          180 deg rotation - cart. axis [0,1,0]                  
     2C2''    5    6
          180 deg rotation - cart. axis [1,1,0]                  
     i        9
          inversion                                              
     2S4     15   16
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     s_h     10
          inv. 180 deg rotation - cart. axis [0,0,1]             
     2s_v    11   12
          inv. 180 deg rotation - cart. axis [0,1,0]             
     2s_d    13   14
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mn  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ni  tau(   2) = (   0.5000000   0.0000000   1.0606602  )
         3           Ni  tau(   3) = (   0.0000000  -0.5000000   1.0606602  )
         4           Ga  tau(   4) = (   0.0000000   0.0000000   0.7071068  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Mn  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ni  tau(   2) = (  0.5000000  0.7500000  0.2500000  )
         3           Ni  tau(   3) = (  0.5000000  0.2500000  0.7500000  )
         4           Ga  tau(   4) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    13  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0156250
        k(    2) = (  -0.2500000   0.0000000   0.1767767), wk =   0.1250000
        k(    3) = (   0.5000000   0.0000000  -0.3535534), wk =   0.0625000
        k(    4) = (  -0.2500000   0.2500000   0.3535534), wk =   0.1250000
        k(    5) = (   0.5000000   0.2500000  -0.1767767), wk =   0.2500000
        k(    6) = (   0.2500000   0.2500000   0.0000000), wk =   0.0625000
        k(    7) = (   0.5000000  -0.5000000  -0.7071068), wk =   0.0312500
        k(    8) = (   0.0000000   0.0000000   0.3535534), wk =   0.0312500
        k(    9) = (   0.7500000   0.0000000  -0.1767767), wk =   0.1250000
        k(   10) = (   0.5000000   0.0000000   0.0000000), wk =   0.0625000
        k(   11) = (   0.7500000  -0.7500000  -0.7071068), wk =   0.0625000
        k(   12) = (   0.5000000  -0.5000000  -0.3535534), wk =   0.0312500
        k(   13) = (   0.0000000   0.0000000  -0.7071068), wk =   0.0156250

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0156250
        k(    2) = (   0.0000000   0.0000000   0.2500000), wk =   0.1250000
        k(    3) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0625000
        k(    4) = (   0.0000000   0.2500000   0.2500000), wk =   0.1250000
        k(    5) = (   0.0000000   0.2500000  -0.5000000), wk =   0.2500000
        k(    6) = (   0.0000000   0.2500000  -0.2500000), wk =   0.0625000
        k(    7) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0312500
        k(    8) = (   0.2500000   0.2500000   0.2500000), wk =   0.0312500
        k(    9) = (   0.2500000   0.2500000  -0.5000000), wk =   0.1250000
        k(   10) = (   0.2500000   0.2500000  -0.2500000), wk =   0.0625000
        k(   11) = (   0.2500000  -0.5000000  -0.5000000), wk =   0.0625000
        k(   12) = (   0.2500000  -0.2500000  -0.2500000), wk =   0.0312500
        k(   13) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0156250

     Dense  grid:    45239 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:    16145 G-vectors     FFT dimensions: (  36,  36,  36)

     Dynamical RAM for                 wfc:       0.11 MB

     Dynamical RAM for     wfc (w. buffer):       2.99 MB

     Dynamical RAM for             U proj.:       0.06 MB

     Dynamical RAM for  U proj. (w. buff.):       1.54 MB

     Dynamical RAM for           str. fact:       0.26 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.27 MB

     Dynamical RAM for                qrad:       5.97 MB

     Dynamical RAM for          rho,v,vnew:       1.32 MB

     Dynamical RAM for               rhoin:       0.44 MB

     Dynamical RAM for            rho*nmix:       2.76 MB

     Dynamical RAM for           G-vectors:       0.34 MB

     Dynamical RAM for          h,s,v(r/c):       0.62 MB

     Dynamical RAM for          <psi|beta>:       0.03 MB

     Dynamical RAM for                 psi:       0.44 MB

     Dynamical RAM for                hpsi:       0.44 MB

     Dynamical RAM for                spsi:       0.44 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.31 MB

     Dynamical RAM for           addusdens:      16.31 MB

     Estimated static dynamical RAM per process >      17.05 MB

     Estimated max dynamical RAM per process >      33.36 MB

     Estimated total dynamical RAM >     266.86 MB
     Generating pointlists ...
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    1
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    2
     new r_m :   0.2526 (alat units)  1.9703 (a.u.) for type    3

     Check: negative core charge=   -0.000006

     Initial potential from superposition of free atoms

     starting charge   47.99637, renormalised to   48.00000
 --- 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
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   5.00000  0.00000  5.00000
   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: 
  0.000  0.000  0.000  0.000  0.000
    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:
  0.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  0.000
atomic mag. moment =     5.000000
atom    2   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    3   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
N of occupied +U levels =   21.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are   37 randomized atomic wfcs

     total cpu time spent up to now is        4.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.79774  0.54454  5.34228
   spin  1
    eigenvalues: 
  0.952  0.952  0.952  0.971  0.971
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.234  0.766  0.000  0.000
  0.000  0.766  0.234  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.971 -0.000 -0.000  0.000  0.000
 -0.000  0.952 -0.000  0.000  0.000
 -0.000 -0.000  0.952  0.000  0.000
  0.000  0.000  0.000  0.952 -0.000
  0.000  0.000  0.000 -0.000  0.971
   spin  2
    eigenvalues: 
  0.080  0.081  0.128  0.128  0.128
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.228  0.772
  0.000  0.000  0.000  0.772  0.228
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.081 -0.000 -0.000  0.000  0.000
 -0.000  0.128 -0.000  0.000  0.000
 -0.000 -0.000  0.128  0.000  0.000
  0.000  0.000  0.000  0.128 -0.000
  0.000  0.000  0.000 -0.000  0.080
atomic mag. moment =     4.253201
atom    2   Tr[ns(na)] (up, down, total) =   4.88908  4.06290  8.95198
   spin  1
    eigenvalues: 
  0.972  0.972  0.972  0.986  0.986
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.307  0.693  0.000  0.000  0.000
  0.693  0.307  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.986 -0.000 -0.000  0.000  0.000
 -0.000  0.972 -0.000  0.000  0.000
 -0.000 -0.000  0.972  0.000  0.000
  0.000  0.000  0.000  0.972 -0.000
  0.000  0.000  0.000 -0.000  0.986
   spin  2
    eigenvalues: 
  0.704  0.704  0.885  0.885  0.885
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.154  0.846  0.000
  0.000  0.000  0.846  0.154  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.704 -0.000 -0.000  0.000  0.000
 -0.000  0.885 -0.000  0.000  0.000
 -0.000 -0.000  0.885  0.000  0.000
  0.000  0.000  0.000  0.885 -0.000
  0.000  0.000  0.000 -0.000  0.704
atomic mag. moment =     0.826178
atom    3   Tr[ns(na)] (up, down, total) =   4.88908  4.06290  8.95198
   spin  1
    eigenvalues: 
  0.972  0.972  0.972  0.986  0.986
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.197  0.803  0.000  0.000  0.000
  0.803  0.197  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.986 -0.000 -0.000  0.000  0.000
 -0.000  0.972 -0.000  0.000  0.000
 -0.000 -0.000  0.972  0.000  0.000
  0.000  0.000  0.000  0.972 -0.000
  0.000  0.000  0.000 -0.000  0.986
   spin  2
    eigenvalues: 
  0.704  0.704  0.885  0.885  0.885
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.189  0.811  0.000
  0.000  0.000  0.811  0.189  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.704 -0.000 -0.000  0.000  0.000
 -0.000  0.885 -0.000  0.000  0.000
 -0.000 -0.000  0.885  0.000  0.000
  0.000  0.000  0.000  0.885 -0.000
  0.000  0.000  0.000 -0.000  0.704
atomic mag. moment =     0.826178
N of occupied +U levels =   23.246245
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        5.4 secs

     total energy              =    -586.34616322 Ry
     Harris-Foulkes estimate   =    -586.00744032 Ry
     estimated scf accuracy    <       1.17681493 Ry

     total magnetization       =     6.23 Bohr mag/cell
     absolute magnetization    =     6.36 Bohr mag/cell

     iteration #  2     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-03,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.88664  2.32713  7.21377
   spin  1
    eigenvalues: 
  0.969  0.969  0.969  0.990  0.990
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.260  0.740  0.000  0.000
  0.000  0.740  0.260  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.990 -0.000 -0.000  0.000  0.000
 -0.000  0.969 -0.000  0.000  0.000
 -0.000 -0.000  0.969  0.000  0.000
  0.000  0.000  0.000  0.969 -0.000
  0.000  0.000  0.000 -0.000  0.990
   spin  2
    eigenvalues: 
  0.298  0.298  0.577  0.577  0.577
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.229  0.771  0.000
  0.000  0.000  0.771  0.229  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.298 -0.000 -0.000  0.000  0.000
 -0.000  0.577 -0.000  0.000  0.000
 -0.000 -0.000  0.577  0.000  0.000
  0.000  0.000  0.000  0.577 -0.000
  0.000  0.000  0.000 -0.000  0.298
atomic mag. moment =     2.559505
atom    2   Tr[ns(na)] (up, down, total) =   4.49985  2.61332  7.11317
   spin  1
    eigenvalues: 
  0.884  0.884  0.884  0.924  0.924
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.173  0.827  0.000  0.000
  0.000  0.827  0.173  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.924 -0.000 -0.000  0.000  0.000
 -0.000  0.884 -0.000  0.000  0.000
 -0.000 -0.000  0.884  0.000  0.000
  0.000  0.000  0.000  0.884 -0.000
  0.000  0.000  0.000 -0.000  0.924
   spin  2
    eigenvalues: 
  0.391  0.391  0.610  0.610  0.610
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.235  0.765  0.000
  0.000  0.000  0.765  0.235  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.391 -0.000 -0.000  0.000  0.000
 -0.000  0.610 -0.000  0.000  0.000
 -0.000 -0.000  0.610  0.000  0.000
  0.000  0.000  0.000  0.610 -0.000
  0.000  0.000  0.000 -0.000  0.391
atomic mag. moment =     1.886522
atom    3   Tr[ns(na)] (up, down, total) =   4.49985  2.61332  7.11317
   spin  1
    eigenvalues: 
  0.884  0.884  0.884  0.924  0.924
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.208  0.792  0.000  0.000
  0.000  0.792  0.208  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.924 -0.000 -0.000  0.000  0.000
 -0.000  0.884 -0.000  0.000  0.000
 -0.000 -0.000  0.884  0.000  0.000
  0.000  0.000  0.000  0.884 -0.000
  0.000  0.000  0.000 -0.000  0.924
   spin  2
    eigenvalues: 
  0.391  0.391  0.610  0.610  0.610
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.235  0.765  0.000
  0.000  0.000  0.765  0.235  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.391 -0.000 -0.000  0.000  0.000
 -0.000  0.610 -0.000  0.000  0.000
 -0.000 -0.000  0.610  0.000  0.000
  0.000  0.000  0.000  0.610 -0.000
  0.000  0.000  0.000 -0.000  0.391
atomic mag. moment =     1.886522
N of occupied +U levels =   21.440113
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        6.3 secs

     total energy              =    -585.39561355 Ry
     Harris-Foulkes estimate   =    -587.08347352 Ry
     estimated scf accuracy    <       6.80667601 Ry

     total magnetization       =     6.32 Bohr mag/cell
     absolute magnetization    =     6.47 Bohr mag/cell

     iteration #  3     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-03,  avg # of iterations =  3.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.40291  0.36197  3.76488
   spin  1
    eigenvalues: 
  0.643  0.643  0.705  0.706  0.706
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.231  0.769
  0.000  0.000  0.000  0.769  0.231
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.643 -0.000 -0.000  0.000  0.000
 -0.000  0.706 -0.000  0.000  0.000
 -0.000 -0.000  0.706  0.000  0.000
  0.000  0.000  0.000  0.705 -0.000
  0.000  0.000  0.000 -0.000  0.643
   spin  2
    eigenvalues: 
  0.056  0.056  0.083  0.083  0.083
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.218  0.782
  0.000  0.000  0.000  0.782  0.218
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.056 -0.000 -0.000  0.000  0.000
 -0.000  0.083 -0.000  0.000  0.000
 -0.000 -0.000  0.083  0.000  0.000
  0.000  0.000  0.000  0.083 -0.000
  0.000  0.000  0.000 -0.000  0.056
atomic mag. moment =     3.040938
atom    2   Tr[ns(na)] (up, down, total) =   4.86632  4.68527  9.55159
   spin  1
    eigenvalues: 
  0.964  0.964  0.964  0.988  0.988
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.246  0.754  0.000  0.000
  0.000  0.754  0.246  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.988 -0.000 -0.000  0.000  0.000
 -0.000  0.964 -0.000  0.000  0.000
 -0.000 -0.000  0.964  0.000  0.000
  0.000  0.000  0.000  0.964 -0.000
  0.000  0.000  0.000 -0.000  0.988
   spin  2
    eigenvalues: 
  0.935  0.935  0.938  0.938  0.938
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.219  0.781  0.000
  0.000  0.000  0.781  0.219  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.935 -0.000 -0.000  0.000  0.000
 -0.000  0.938 -0.000  0.000  0.000
 -0.000 -0.000  0.938  0.000  0.000
  0.000  0.000  0.000  0.938 -0.000
  0.000  0.000  0.000 -0.000  0.935
atomic mag. moment =     0.181049
atom    3   Tr[ns(na)] (up, down, total) =   4.86632  4.68527  9.55159
   spin  1
    eigenvalues: 
  0.964  0.964  0.964  0.988  0.988
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.217  0.783  0.000  0.000
  0.000  0.783  0.217  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.988 -0.000 -0.000  0.000  0.000
 -0.000  0.964 -0.000  0.000  0.000
 -0.000 -0.000  0.964  0.000  0.000
  0.000  0.000  0.000  0.964 -0.000
  0.000  0.000  0.000 -0.000  0.988
   spin  2
    eigenvalues: 
  0.935  0.935  0.938  0.938  0.938
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.248  0.752  0.000
  0.000  0.000  0.752  0.248  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.935 -0.000 -0.000  0.000  0.000
 -0.000  0.938 -0.000  0.000  0.000
 -0.000 -0.000  0.938  0.000  0.000
  0.000  0.000  0.000  0.938 -0.000
  0.000  0.000  0.000 -0.000  0.935
atomic mag. moment =     0.181049
N of occupied +U levels =   22.868051
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        7.3 secs

     total energy              =    -586.36236744 Ry
     Harris-Foulkes estimate   =    -586.90075455 Ry
     estimated scf accuracy    <       4.24090507 Ry

     total magnetization       =     3.40 Bohr mag/cell
     absolute magnetization    =     3.64 Bohr mag/cell

     iteration #  4     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-03,  avg # of iterations =  3.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.76308  1.08126  5.84433
   spin  1
    eigenvalues: 
  0.950  0.950  0.950  0.956  0.956
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.208  0.792  0.000  0.000
  0.000  0.792  0.208  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.956 -0.000 -0.000  0.000  0.000
 -0.000  0.950 -0.000  0.000  0.000
 -0.000 -0.000  0.950  0.000  0.000
  0.000  0.000  0.000  0.950 -0.000
  0.000  0.000  0.000 -0.000  0.956
   spin  2
    eigenvalues: 
  0.125  0.125  0.275  0.278  0.278
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.223  0.777
  0.000  0.000  0.000  0.777  0.223
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.125 -0.000 -0.000  0.000  0.000
 -0.000  0.278 -0.000  0.000  0.000
 -0.000 -0.000  0.278  0.000  0.000
  0.000  0.000  0.000  0.275 -0.000
  0.000  0.000  0.000 -0.000  0.125
atomic mag. moment =     3.681818
atom    2   Tr[ns(na)] (up, down, total) =   4.81547  4.35784  9.17331
   spin  1
    eigenvalues: 
  0.960  0.960  0.960  0.968  0.968
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.287  0.713  0.000  0.000
  0.000  0.713  0.287  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.968 -0.000 -0.000  0.000  0.000
 -0.000  0.960 -0.000  0.000  0.000
 -0.000 -0.000  0.960  0.000  0.000
  0.000  0.000  0.000  0.960 -0.000
  0.000  0.000  0.000 -0.000  0.968
   spin  2
    eigenvalues: 
  0.842  0.842  0.891  0.891  0.891
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.278  0.722  0.000
  0.000  0.000  0.722  0.278  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.842 -0.000 -0.000  0.000  0.000
 -0.000  0.891 -0.000  0.000  0.000
 -0.000 -0.000  0.891  0.000  0.000
  0.000  0.000  0.000  0.891 -0.000
  0.000  0.000  0.000 -0.000  0.842
atomic mag. moment =     0.457639
atom    3   Tr[ns(na)] (up, down, total) =   4.81547  4.35784  9.17331
   spin  1
    eigenvalues: 
  0.960  0.960  0.960  0.968  0.968
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.178  0.822  0.000  0.000
  0.000  0.822  0.178  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.968 -0.000 -0.000  0.000  0.000
 -0.000  0.960 -0.000  0.000  0.000
 -0.000 -0.000  0.960  0.000  0.000
  0.000  0.000  0.000  0.960 -0.000
  0.000  0.000  0.000 -0.000  0.968
   spin  2
    eigenvalues: 
  0.842  0.842  0.891  0.891  0.891
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.131  0.869  0.000
  0.000  0.000  0.869  0.131  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.842 -0.000 -0.000  0.000  0.000
 -0.000  0.891 -0.000  0.000  0.000
 -0.000 -0.000  0.891  0.000  0.000
  0.000  0.000  0.000  0.891 -0.000
  0.000  0.000  0.000 -0.000  0.842
atomic mag. moment =     0.457639
N of occupied +U levels =   24.190954
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        8.2 secs

     total energy              =    -586.51806030 Ry
     Harris-Foulkes estimate   =    -586.75999147 Ry
     estimated scf accuracy    <       0.88814263 Ry

     total magnetization       =     4.47 Bohr mag/cell
     absolute magnetization    =     4.81 Bohr mag/cell

     iteration #  5     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-03,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.37875  1.08651  5.46525
   spin  1
    eigenvalues: 
  0.853  0.853  0.854  0.909  0.909
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.217  0.783  0.000  0.000  0.000
  0.783  0.217  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.909 -0.000 -0.000  0.000  0.000
 -0.000  0.853 -0.000  0.000  0.000
 -0.000 -0.000  0.853  0.000  0.000
  0.000  0.000  0.000  0.854 -0.000
  0.000  0.000  0.000 -0.000  0.909
   spin  2
    eigenvalues: 
  0.128  0.128  0.277  0.277  0.277
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.247  0.753  0.000
  0.000  0.000  0.753  0.247  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.128 -0.000 -0.000  0.000  0.000
 -0.000  0.277 -0.000  0.000  0.000
 -0.000 -0.000  0.277  0.000  0.000
  0.000  0.000  0.000  0.277 -0.000
  0.000  0.000  0.000 -0.000  0.128
atomic mag. moment =     3.292243
atom    2   Tr[ns(na)] (up, down, total) =   4.63069  4.27355  8.90424
   spin  1
    eigenvalues: 
  0.913  0.913  0.913  0.946  0.946
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.167  0.833  0.000  0.000  0.000
  0.833  0.167  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
    occupations:
  0.946 -0.000 -0.000  0.000  0.000
 -0.000  0.913 -0.000  0.000  0.000
 -0.000 -0.000  0.913  0.000  0.000
  0.000  0.000  0.000  0.913 -0.000
  0.000  0.000  0.000 -0.000  0.946
   spin  2
    eigenvalues: 
  0.832  0.832  0.870  0.870  0.870
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.260  0.740  0.000
  0.000  0.000  0.740  0.260  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.832 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.832
atomic mag. moment =     0.357143
atom    3   Tr[ns(na)] (up, down, total) =   4.63069  4.27355  8.90424
   spin  1
    eigenvalues: 
  0.913  0.913  0.913  0.946  0.946
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.140  0.860  0.000  0.000  0.000
  0.860  0.140  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
    occupations:
  0.946 -0.000 -0.000  0.000  0.000
 -0.000  0.913 -0.000  0.000  0.000
 -0.000 -0.000  0.913  0.000  0.000
  0.000  0.000  0.000  0.913 -0.000
  0.000  0.000  0.000 -0.000  0.946
   spin  2
    eigenvalues: 
  0.832  0.832  0.870  0.870  0.870
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.246  0.754  0.000
  0.000  0.000  0.754  0.246  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.832 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.832
atomic mag. moment =     0.357143
N of occupied +U levels =   23.273729
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        9.1 secs

     total energy              =    -586.63630748 Ry
     Harris-Foulkes estimate   =    -586.64344049 Ry
     estimated scf accuracy    <       0.06193734 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.13 Bohr mag/cell

     iteration #  6     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-04,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.45914  1.13904  5.59818
   spin  1
    eigenvalues: 
  0.869  0.869  0.869  0.926  0.926
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.168  0.832  0.000  0.000  0.000
  0.832  0.168  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.926 -0.000 -0.000  0.000  0.000
 -0.000  0.869 -0.000  0.000  0.000
 -0.000 -0.000  0.869  0.000  0.000
  0.000  0.000  0.000  0.869 -0.000
  0.000  0.000  0.000 -0.000  0.926
   spin  2
    eigenvalues: 
  0.132  0.132  0.291  0.291  0.291
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.193  0.807
  0.000  0.000  0.000  0.807  0.193
  0.000  0.000  1.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.132 -0.000 -0.000  0.000  0.000
 -0.000  0.291 -0.000  0.000  0.000
 -0.000 -0.000  0.291  0.000  0.000
  0.000  0.000  0.000  0.291 -0.000
  0.000  0.000  0.000 -0.000  0.132
atomic mag. moment =     3.320099
atom    2   Tr[ns(na)] (up, down, total) =   4.59412  4.24465  8.83877
   spin  1
    eigenvalues: 
  0.907  0.907  0.907  0.937  0.937
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.163  0.837  0.000  0.000
  0.000  0.837  0.163  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.937 -0.000 -0.000  0.000  0.000
 -0.000  0.907 -0.000  0.000  0.000
 -0.000 -0.000  0.907  0.000  0.000
  0.000  0.000  0.000  0.907 -0.000
  0.000  0.000  0.000 -0.000  0.937
   spin  2
    eigenvalues: 
  0.827  0.827  0.864  0.864  0.864
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.267  0.733
  0.000  0.000  0.000  0.733  0.267
  0.000  0.000  1.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.827 -0.000 -0.000  0.000  0.000
 -0.000  0.864 -0.000  0.000  0.000
 -0.000 -0.000  0.864  0.000  0.000
  0.000  0.000  0.000  0.864 -0.000
  0.000  0.000  0.000 -0.000  0.827
atomic mag. moment =     0.349473
atom    3   Tr[ns(na)] (up, down, total) =   4.59412  4.24465  8.83877
   spin  1
    eigenvalues: 
  0.907  0.907  0.907  0.937  0.937
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.182  0.818  0.000  0.000
  0.000  0.818  0.182  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.937 -0.000 -0.000  0.000  0.000
 -0.000  0.907 -0.000  0.000  0.000
 -0.000 -0.000  0.907  0.000  0.000
  0.000  0.000  0.000  0.907 -0.000
  0.000  0.000  0.000 -0.000  0.937
   spin  2
    eigenvalues: 
  0.827  0.827  0.864  0.864  0.864
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.201  0.799
  0.000  0.000  0.000  0.799  0.201
  0.000  0.000  1.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.827 -0.000 -0.000  0.000  0.000
 -0.000  0.864 -0.000  0.000  0.000
 -0.000 -0.000  0.864  0.000  0.000
  0.000  0.000  0.000  0.864 -0.000
  0.000  0.000  0.000 -0.000  0.827
atomic mag. moment =     0.349473
N of occupied +U levels =   23.275734
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        9.9 secs

     total energy              =    -586.64518955 Ry
     Harris-Foulkes estimate   =    -586.64402638 Ry
     estimated scf accuracy    <       0.00939809 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.16 Bohr mag/cell

     iteration #  7     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-05,  avg # of iterations =  2.6
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.47598  1.12349  5.59948
   spin  1
    eigenvalues: 
  0.872  0.872  0.872  0.930  0.930
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.154  0.846  0.000  0.000  0.000
  0.846  0.154  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.930 -0.000 -0.000  0.000  0.000
 -0.000  0.872 -0.000  0.000  0.000
 -0.000 -0.000  0.872  0.000  0.000
  0.000  0.000  0.000  0.872 -0.000
  0.000  0.000  0.000 -0.000  0.930
   spin  2
    eigenvalues: 
  0.130  0.130  0.288  0.288  0.288
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.239  0.761  0.000
  0.000  0.000  0.761  0.239  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.130 -0.000 -0.000  0.000  0.000
 -0.000  0.288 -0.000  0.000  0.000
 -0.000 -0.000  0.288  0.000  0.000
  0.000  0.000  0.000  0.288 -0.000
  0.000  0.000  0.000 -0.000  0.130
atomic mag. moment =     3.352491
atom    2   Tr[ns(na)] (up, down, total) =   4.58478  4.25157  8.83635
   spin  1
    eigenvalues: 
  0.905  0.905  0.905  0.935  0.935
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.219  0.781  0.000  0.000
  0.000  0.781  0.219  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.935 -0.000 -0.000  0.000  0.000
 -0.000  0.905 -0.000  0.000  0.000
 -0.000 -0.000  0.905  0.000  0.000
  0.000  0.000  0.000  0.905 -0.000
  0.000  0.000  0.000 -0.000  0.935
   spin  2
    eigenvalues: 
  0.829  0.829  0.865  0.865  0.865
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.176  0.824  0.000
  0.000  0.000  0.824  0.176  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.829 -0.000 -0.000  0.000  0.000
 -0.000  0.865 -0.000  0.000  0.000
 -0.000 -0.000  0.865  0.000  0.000
  0.000  0.000  0.000  0.865 -0.000
  0.000  0.000  0.000 -0.000  0.829
atomic mag. moment =     0.333206
atom    3   Tr[ns(na)] (up, down, total) =   4.58478  4.25157  8.83635
   spin  1
    eigenvalues: 
  0.905  0.905  0.905  0.935  0.935
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.192  0.808  0.000  0.000
  0.000  0.808  0.192  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.935 -0.000 -0.000  0.000  0.000
 -0.000  0.905 -0.000  0.000  0.000
 -0.000 -0.000  0.905  0.000  0.000
  0.000  0.000  0.000  0.905 -0.000
  0.000  0.000  0.000 -0.000  0.935
   spin  2
    eigenvalues: 
  0.829  0.829  0.865  0.865  0.865
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.228  0.772  0.000
  0.000  0.000  0.772  0.228  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.829 -0.000 -0.000  0.000  0.000
 -0.000  0.865 -0.000  0.000  0.000
 -0.000 -0.000  0.865  0.000  0.000
  0.000  0.000  0.000  0.865 -0.000
  0.000  0.000  0.000 -0.000  0.829
atomic mag. moment =     0.333206
N of occupied +U levels =   23.272186
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       10.7 secs

     total energy              =    -586.64700038 Ry
     Harris-Foulkes estimate   =    -586.64569644 Ry
     estimated scf accuracy    <       0.00662599 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.16 Bohr mag/cell

     iteration #  8     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-05,  avg # of iterations =  2.4
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.53120  1.04201  5.57321
   spin  1
    eigenvalues: 
  0.884  0.884  0.884  0.940  0.940
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.120  0.880  0.000  0.000
  0.000  0.880  0.120  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.940 -0.000 -0.000  0.000  0.000
 -0.000  0.884 -0.000  0.000  0.000
 -0.000 -0.000  0.884  0.000  0.000
  0.000  0.000  0.000  0.884 -0.000
  0.000  0.000  0.000 -0.000  0.940
   spin  2
    eigenvalues: 
  0.121  0.121  0.267  0.267  0.267
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.274  0.726  0.000
  0.000  0.000  0.726  0.274  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.121 -0.000 -0.000  0.000  0.000
 -0.000  0.267 -0.000  0.000  0.000
 -0.000 -0.000  0.267  0.000  0.000
  0.000  0.000  0.000  0.267 -0.000
  0.000  0.000  0.000 -0.000  0.121
atomic mag. moment =     3.489192
atom    2   Tr[ns(na)] (up, down, total) =   4.55115  4.29284  8.84399
   spin  1
    eigenvalues: 
  0.900  0.900  0.900  0.926  0.926
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.241  0.759  0.000  0.000
  0.000  0.759  0.241  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.926 -0.000 -0.000  0.000  0.000
 -0.000  0.900 -0.000  0.000  0.000
 -0.000 -0.000  0.900  0.000  0.000
  0.000  0.000  0.000  0.900 -0.000
  0.000  0.000  0.000 -0.000  0.926
   spin  2
    eigenvalues: 
  0.839  0.839  0.872  0.872  0.872
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.219  0.781  0.000
  0.000  0.000  0.781  0.219  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.839 -0.000 -0.000  0.000  0.000
 -0.000  0.872 -0.000  0.000  0.000
 -0.000 -0.000  0.872  0.000  0.000
  0.000  0.000  0.000  0.872 -0.000
  0.000  0.000  0.000 -0.000  0.839
atomic mag. moment =     0.258317
atom    3   Tr[ns(na)] (up, down, total) =   4.55115  4.29284  8.84399
   spin  1
    eigenvalues: 
  0.900  0.900  0.900  0.926  0.926
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.193  0.807  0.000  0.000
  0.000  0.807  0.193  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.926 -0.000 -0.000  0.000  0.000
 -0.000  0.900 -0.000  0.000  0.000
 -0.000 -0.000  0.900  0.000  0.000
  0.000  0.000  0.000  0.900 -0.000
  0.000  0.000  0.000 -0.000  0.926
   spin  2
    eigenvalues: 
  0.839  0.839  0.872  0.872  0.872
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.219  0.781  0.000
  0.000  0.000  0.781  0.219  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.839 -0.000 -0.000  0.000  0.000
 -0.000  0.872 -0.000  0.000  0.000
 -0.000 -0.000  0.872  0.000  0.000
  0.000  0.000  0.000  0.872 -0.000
  0.000  0.000  0.000 -0.000  0.839
atomic mag. moment =     0.258317
N of occupied +U levels =   23.261187
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       11.6 secs

     total energy              =    -586.64841186 Ry
     Harris-Foulkes estimate   =    -586.64872064 Ry
     estimated scf accuracy    <       0.00287403 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.15 Bohr mag/cell

     iteration #  9     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.99E-06,  avg # of iterations =  1.3
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.53773  1.05000  5.58772
   spin  1
    eigenvalues: 
  0.885  0.885  0.885  0.942  0.942
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.136  0.864  0.000  0.000
  0.000  0.864  0.136  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.942 -0.000 -0.000  0.000  0.000
 -0.000  0.885 -0.000  0.000  0.000
 -0.000 -0.000  0.885  0.000  0.000
  0.000  0.000  0.000  0.885 -0.000
  0.000  0.000  0.000 -0.000  0.942
   spin  2
    eigenvalues: 
  0.122  0.122  0.269  0.269  0.269
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.210  0.790  0.000
  0.000  0.000  0.790  0.210  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.269 -0.000  0.000  0.000
 -0.000 -0.000  0.269  0.000  0.000
  0.000  0.000  0.000  0.269 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.487733
atom    2   Tr[ns(na)] (up, down, total) =   4.54242  4.28338  8.82580
   spin  1
    eigenvalues: 
  0.898  0.898  0.898  0.924  0.924
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.279  0.721  0.000  0.000  0.000
  0.721  0.279  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.924 -0.000 -0.000  0.000  0.000
 -0.000  0.898 -0.000  0.000  0.000
 -0.000 -0.000  0.898  0.000  0.000
  0.000  0.000  0.000  0.898 -0.000
  0.000  0.000  0.000 -0.000  0.924
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.188  0.812  0.000
  0.000  0.000  0.812  0.188  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.259048
atom    3   Tr[ns(na)] (up, down, total) =   4.54242  4.28338  8.82580
   spin  1
    eigenvalues: 
  0.898  0.898  0.898  0.924  0.924
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.263  0.737  0.000  0.000  0.000
  0.737  0.263  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.924 -0.000 -0.000  0.000  0.000
 -0.000  0.898 -0.000  0.000  0.000
 -0.000 -0.000  0.898  0.000  0.000
  0.000  0.000  0.000  0.898 -0.000
  0.000  0.000  0.000 -0.000  0.924
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.237  0.763  0.000
  0.000  0.000  0.763  0.237  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.259048
N of occupied +U levels =   23.239322
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       12.3 secs

     total energy              =    -586.64842949 Ry
     Harris-Foulkes estimate   =    -586.64853141 Ry
     estimated scf accuracy    <       0.00051001 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.15 Bohr mag/cell

     iteration # 10     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-06,  avg # of iterations =  3.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54740  1.05063  5.59803
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.944  0.944
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.200  0.800  0.000  0.000  0.000
  0.800  0.200  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.944 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.944
   spin  2
    eigenvalues: 
  0.122  0.122  0.269  0.269  0.269
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.194  0.806  0.000
  0.000  0.000  0.806  0.194  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.269 -0.000  0.000  0.000
 -0.000 -0.000  0.269  0.000  0.000
  0.000  0.000  0.000  0.269 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.496778
atom    2   Tr[ns(na)] (up, down, total) =   4.53061  4.27900  8.80960
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.921  0.921
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.206  0.794  0.000  0.000  0.000
  0.794  0.206  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.921 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.921
   spin  2
    eigenvalues: 
  0.835  0.835  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.210  0.790
  0.000  0.000  0.000  0.790  0.210
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.835 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.835
atomic mag. moment =     0.251612
atom    3   Tr[ns(na)] (up, down, total) =   4.53061  4.27900  8.80960
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.921  0.921
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.223  0.777  0.000  0.000  0.000
  0.777  0.223  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.921 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.921
   spin  2
    eigenvalues: 
  0.835  0.835  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.126  0.874
  0.000  0.000  0.000  0.874  0.126
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.835 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.835
atomic mag. moment =     0.251612
N of occupied +U levels =   23.217240
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       13.2 secs

     total energy              =    -586.64855145 Ry
     Harris-Foulkes estimate   =    -586.64855752 Ry
     estimated scf accuracy    <       0.00005787 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 11     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  1.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54704  1.04839  5.59543
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.944  0.944
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.204  0.796  0.000  0.000
  0.000  0.796  0.204  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.944 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.944
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.258  0.742  0.000
  0.000  0.000  0.742  0.258  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498642
atom    2   Tr[ns(na)] (up, down, total) =   4.53156  4.28069  8.81225
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.921  0.921
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.182  0.818  0.000  0.000  0.000
  0.818  0.182  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.921 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.921
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.153  0.847
  0.000  0.000  0.000  0.847  0.153
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250877
atom    3   Tr[ns(na)] (up, down, total) =   4.53156  4.28069  8.81225
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.921  0.921
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.210  0.790  0.000  0.000  0.000
  0.790  0.210  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.921 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.921
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.276  0.724
  0.000  0.000  0.000  0.724  0.276
  0.000  0.000  1.000  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250877
N of occupied +U levels =   23.219933
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       13.9 secs

     total energy              =    -586.64855209 Ry
     Harris-Foulkes estimate   =    -586.64855446 Ry
     estimated scf accuracy    <       0.00001052 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 12     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-08,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54684  1.04774  5.59458
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.944  0.944
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.194  0.806  0.000  0.000  0.000
  0.806  0.194  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.944 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.944
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.187  0.813  0.000
  0.000  0.000  0.813  0.187  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.499094
atom    2   Tr[ns(na)] (up, down, total) =   4.53248  4.28173  8.81422
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.195  0.805  0.000  0.000
  0.000  0.805  0.195  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.224  0.776  0.000
  0.000  0.000  0.776  0.224  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250747
atom    3   Tr[ns(na)] (up, down, total) =   4.53248  4.28173  8.81422
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.142  0.858  0.000  0.000
  0.000  0.858  0.142  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.226  0.774  0.000
  0.000  0.000  0.774  0.226  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250747
N of occupied +U levels =   23.223012
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       14.7 secs

     total energy              =    -586.64855358 Ry
     Harris-Foulkes estimate   =    -586.64855360 Ry
     estimated scf accuracy    <       0.00000006 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 13     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-10,  avg # of iterations =  4.1
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54665  1.04785  5.59450
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.250  0.750  0.000  0.000
  0.000  0.750  0.250  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.256  0.744  0.000
  0.000  0.000  0.744  0.256  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498802
atom    2   Tr[ns(na)] (up, down, total) =   4.53255  4.28166  8.81421
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.232  0.768  0.000  0.000
  0.000  0.768  0.232  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.208  0.792  0.000
  0.000  0.000  0.792  0.208  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250894
atom    3   Tr[ns(na)] (up, down, total) =   4.53255  4.28166  8.81421
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.000  0.237  0.763  0.000  0.000
  0.000  0.763  0.237  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.153  0.847  0.000
  0.000  0.000  0.847  0.153  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250894
N of occupied +U levels =   23.222909
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       15.8 secs

     total energy              =    -586.64855366 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 14     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-11,  avg # of iterations =  1.7
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54668  1.04784  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.167  0.833  0.000  0.000
  0.000  0.833  0.167  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.236  0.764  0.000
  0.000  0.000  0.764  0.236  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498838
atom    2   Tr[ns(na)] (up, down, total) =   4.53250  4.28164  8.81414
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.158  0.842  0.000  0.000  0.000
  0.842  0.158  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.207  0.793  0.000
  0.000  0.000  0.793  0.207  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250867
atom    3   Tr[ns(na)] (up, down, total) =   4.53250  4.28164  8.81414
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.219  0.781  0.000  0.000  0.000
  0.781  0.219  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.153  0.847  0.000
  0.000  0.000  0.847  0.153  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250867
N of occupied +U levels =   23.222797
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       16.6 secs

     total energy              =    -586.64855366 Ry
     Harris-Foulkes estimate   =    -586.64855366 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 15     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-12,  avg # of iterations =  3.7
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54668  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.167  0.833  0.000  0.000
  0.000  0.833  0.167  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.259  0.741  0.000
  0.000  0.000  0.741  0.259  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498850
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28163  8.81412
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.236  0.764  0.000  0.000  0.000
  0.764  0.236  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.272  0.728  0.000
  0.000  0.000  0.728  0.272  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250857
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28163  8.81412
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.255  0.745  0.000  0.000  0.000
  0.745  0.255  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.233  0.767  0.000
  0.000  0.000  0.767  0.233  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250857
N of occupied +U levels =   23.222758
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       17.6 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 16     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.77E-13,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.263  0.737  0.000  0.000
  0.000  0.737  0.263  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.199  0.801  0.000
  0.000  0.000  0.801  0.199  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498855
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.184  0.816  0.000  0.000  0.000
  0.816  0.184  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.254  0.746  0.000
  0.000  0.000  0.746  0.254  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250853
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.217  0.783  0.000  0.000  0.000
  0.783  0.217  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.176  0.824  0.000
  0.000  0.000  0.824  0.176  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250853
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       18.3 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 17     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.000  0.165  0.835  0.000  0.000
  0.000  0.835  0.165  0.000  0.000
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.215  0.785  0.000
  0.000  0.000  0.785  0.215  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.168  0.832  0.000  0.000  0.000
  0.832  0.168  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.220  0.780  0.000
  0.000  0.000  0.780  0.220  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250852
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.168  0.832  0.000  0.000  0.000
  0.832  0.168  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.182  0.818  0.000
  0.000  0.000  0.818  0.182  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250852
N of occupied +U levels =   23.222776
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       19.1 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          6.6E-13 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 18     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
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.202  0.798  0.000  0.000  0.000
  0.798  0.202  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
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.236  0.764  0.000
  0.000  0.000  0.764  0.236  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.188  0.812  0.000  0.000  0.000
  0.812  0.188  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.192  0.808  0.000
  0.000  0.000  0.808  0.192  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.287  0.713  0.000  0.000  0.000
  0.713  0.287  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.264  0.736  0.000
  0.000  0.000  0.736  0.264  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       19.8 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          8.7E-13 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 19     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
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.172  0.828  0.000  0.000  0.000
  0.828  0.172  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
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.224  0.776  0.000
  0.000  0.000  0.776  0.224  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.183  0.817  0.000  0.000  0.000
  0.817  0.183  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.248  0.752  0.000
  0.000  0.000  0.752  0.248  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.290  0.710  0.000  0.000  0.000
  0.710  0.290  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.248  0.752  0.000
  0.000  0.000  0.752  0.248  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       20.4 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          1.6E-14 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 20     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
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.176  0.824  0.000  0.000  0.000
  0.824  0.176  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
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.322  0.678  0.000
  0.000  0.000  0.678  0.322  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.142  0.858  0.000  0.000  0.000
  0.858  0.142  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.153  0.847  0.000
  0.000  0.000  0.847  0.153  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.142  0.858  0.000  0.000  0.000
  0.858  0.142  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.202  0.798  0.000
  0.000  0.000  0.798  0.202  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       21.1 secs

     total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          5.4E-15 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration # 21     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
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54669  1.04783  5.59452
   spin  1
    eigenvalues: 
  0.887  0.887  0.887  0.943  0.943
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.136  0.864  0.000  0.000  0.000
  0.864  0.136  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
    occupations:
  0.943 -0.000 -0.000  0.000  0.000
 -0.000  0.887 -0.000  0.000  0.000
 -0.000 -0.000  0.887  0.000  0.000
  0.000  0.000  0.000  0.887 -0.000
  0.000  0.000  0.000 -0.000  0.943
   spin  2
    eigenvalues: 
  0.122  0.122  0.268  0.268  0.268
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.000  0.210  0.790  0.000
  0.000  0.000  0.790  0.210  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  1.000  0.000  0.000  0.000
    occupations:
  0.122 -0.000 -0.000  0.000  0.000
 -0.000  0.268 -0.000  0.000  0.000
 -0.000 -0.000  0.268  0.000  0.000
  0.000  0.000  0.000  0.268 -0.000
  0.000  0.000  0.000 -0.000  0.122
atomic mag. moment =     3.498857
atom    2   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.189  0.811  0.000  0.000  0.000
  0.811  0.189  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.190  0.810  0.000
  0.000  0.000  0.810  0.190  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
atom    3   Tr[ns(na)] (up, down, total) =   4.53249  4.28164  8.81413
   spin  1
    eigenvalues: 
  0.896  0.896  0.896  0.922  0.922
    eigenvectors:
  0.000  0.000  0.000  1.000  0.000
  0.167  0.833  0.000  0.000  0.000
  0.833  0.167  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.922 -0.000 -0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
 -0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.896 -0.000
  0.000  0.000  0.000 -0.000  0.922
   spin  2
    eigenvalues: 
  0.836  0.836  0.870  0.870  0.870
    eigenvectors:
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  0.194  0.806  0.000
  0.000  0.000  0.806  0.194  0.000
  0.000  0.000  0.000  0.000  1.000
  1.000  0.000  0.000  0.000  0.000
    occupations:
  0.836 -0.000 -0.000  0.000  0.000
 -0.000  0.870 -0.000  0.000  0.000
 -0.000 -0.000  0.870  0.000  0.000
  0.000  0.000  0.000  0.870 -0.000
  0.000  0.000  0.000 -0.000  0.836
atomic mag. moment =     0.250851
N of occupied +U levels =   23.222775
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------
 
     Magnetic moment per site:
     atom:    1    charge:   13.2876    magn:    3.2732    constr:    0.0000
     atom:    2    charge:    8.8024    magn:    0.2310    constr:    0.0000
     atom:    3    charge:    8.8024    magn:    0.2310    constr:    0.0000
     atom:    4    charge:   11.2404    magn:   -0.0528    constr:    0.0000

     total cpu time spent up to now is       21.8 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -66.5000 -35.3610 -35.3610 -35.3610  -0.4421  -0.4421  -0.4421  -0.4134
    -0.4134   3.7133  10.4574  10.4574  10.6712  10.6712  10.6712  11.1741
    11.1741  11.1741  13.0424  13.0424  13.0424  13.0689  13.0689  13.1914
    13.1914  18.4395  18.7161  18.7161  18.7161

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3611 -35.3611  -0.4435  -0.4361  -0.4361  -0.4064
    -0.4064   4.5416   9.8548  10.2317  10.2317  10.9798  11.0299  11.0299
    11.3464  11.3464  12.5068  12.6559  12.6559  13.0250  13.0250  13.2718
    13.2718  15.2622  18.0310  18.0310  18.1552

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -66.4999 -35.3627 -35.3612 -35.3612  -0.4454  -0.4321  -0.4321  -0.3975
    -0.3975   6.2859   7.6813  10.2006  10.2006  11.0165  11.0165  11.0466
    11.7998  11.7998  12.3010  12.3010  12.3717  13.0024  13.0024  13.2115
    13.2115  13.5779  17.8481  18.0339  18.0339

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0046   0.0000   0.0000   0.0000

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -66.4999 -35.3619 -35.3613 -35.3613  -0.4537  -0.4280  -0.4280  -0.4153
    -0.4019   4.8030   9.3149  10.6214  10.8316  10.9517  10.9517  11.0305
    11.4349  11.4349  12.5066  12.5066  12.6794  12.7147  13.1145  13.1775
    13.2386  15.7137  15.8365  15.8365  18.1152

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -66.4999 -35.3625 -35.3617 -35.3614  -0.4509  -0.4274  -0.4224  -0.4137
    -0.3949   6.3418   8.5535   9.7187  10.6993  10.7593  11.0385  11.2864
    11.5980  11.9389  12.1378  12.2351  12.6272  12.7708  12.9791  13.1825
    13.2547  13.6648  14.5615  15.1039  17.9079

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3617 -35.3612  -0.4394  -0.4366  -0.4282  -0.4050
    -0.4019   5.7706   9.0408   9.8772  10.2302  10.7669  10.9865  11.3308
    11.6106  11.7207  12.1689  12.3412  12.4554  12.8005  12.9765  13.1907
    13.4498  14.4232  14.5860  16.5876  18.0589

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.0046   0.0000   0.0000   0.0000

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -66.4999 -35.3622 -35.3622 -35.3615  -0.4400  -0.4400  -0.4187  -0.4145
    -0.3943   6.9626   9.1239   9.1239  10.1310  10.9489  11.2172  11.3665
    11.3665  12.0039  12.0039  12.4625  12.5963  12.7769  13.1201  13.1433
    13.1433  13.6184  13.6335  13.6335  20.3200

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -66.4999 -35.3628 -35.3615 -35.3615  -0.4659  -0.4283  -0.4146  -0.4146
    -0.3905   6.7823   8.3532  10.0303  10.4210  11.1646  11.1646  11.5696
    11.9037  11.9037  11.9948  12.6541  12.6541  12.7884  12.9734  13.0188
    13.1641  13.4731  13.4731  13.5956  17.4454

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000

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


          k = 0.0000 0.0000 0.0000 (  1989 PWs)   bands (ev):

   -62.7248 -31.6802 -31.6802 -31.6802  -0.4584  -0.4584  -0.4584  -0.4263
    -0.4263   3.7819  10.8461  10.8461  10.8461  11.2113  11.2113  12.6263
    12.6263  12.6263  13.4938  13.4938  14.0106  14.0106  14.0106  15.7368
    15.7368  18.7328  18.7328  18.7328  18.7885

     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
     1.0000   1.0000   1.0000   1.0000   1.0784   1.0784   1.0784   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.2500 0.0000 0.1768 (  1997 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6803 -31.6803  -0.4599  -0.4525  -0.4525  -0.4200
    -0.4200   4.6006  10.0493  10.8442  10.8442  11.5539  11.5539  12.4171
    12.4219  12.4219  12.7280  12.9378  12.9378  14.4431  14.4431  15.5382
    15.5382  16.6897  18.3767  18.8022  18.8022

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   0.0024   0.0024   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000 0.0000-0.3536 (  2006 PWs)   bands (ev):

   -62.7247 -31.6826 -31.6804 -31.6804  -0.4620  -0.4484  -0.4484  -0.4118
    -0.4118   6.2612   7.9567  10.9530  10.9530  11.9304  12.0064  12.0064
    12.0464  12.0464  12.5316  12.5316  12.5696  14.5395  14.5395  15.6193
    15.6591  15.6591  17.8951  18.7598  18.7598

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   0.0001   0.0001   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.2500 0.2500 0.3536 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0008   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000 0.2500-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   0.8139   0.6176   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.2500 0.2500 0.0000 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.0191   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000-0.5000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0080   0.0401
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3536 (  1996 PWs)   bands (ev):

   -62.7248 -31.6814 -31.6805 -31.6805  -0.4700  -0.4443  -0.4443  -0.4289
    -0.4149   4.8618   9.7750  11.2180  11.2180  11.4426  11.4802  11.7505
    12.5965  12.5965  12.9557  13.2672  13.2672  13.4794  14.3763  14.9181
    15.4835  16.8775  17.0628  17.0628  18.6834

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.0191   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.7500 0.0000-0.1768 (  2002 PWs)   bands (ev):

   -62.7247 -31.6822 -31.6811 -31.6807  -0.4673  -0.4436  -0.4387  -0.4272
    -0.4087   6.3870   8.8215  10.2244  11.3123  11.3495  11.7932  12.0321
    12.3372  12.3804  12.5026  12.5283  12.8718  14.1465  14.1836  14.9475
    15.5201  15.6979  16.3541  16.3556  18.5882

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   0.8139   0.6176   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000 0.0000 0.0000 (  2005 PWs)   bands (ev):

   -62.7247 -31.6819 -31.6811 -31.6804  -0.4558  -0.4530  -0.4446  -0.4184
    -0.4160   5.8135   9.3839  10.2309  10.9417  11.4164  11.9787  12.0236
    12.1218  12.2928  12.6396  12.6761  12.8814  13.7956  14.8737  15.2631
    15.5495  16.0242  16.2789  17.5914  18.4404

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0008   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.7500-0.7500-0.7071 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0038   1.0038   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5000-0.5000-0.3536 (  1984 PWs)   bands (ev):

   -62.7247 -31.6818 -31.6818 -31.6809  -0.4564  -0.4564  -0.4314  -0.4307
    -0.4082   7.0579   9.3690   9.3690  10.5835  11.6619  11.9314  11.9314
    12.2976  12.3482  12.3482  12.6967  12.8111  13.8462  13.8462  15.2403
    15.2403  15.6209  15.6845  15.9418  20.6450

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0038   1.0038   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.7071 (  2044 PWs)   bands (ev):

   -62.7247 -31.6827 -31.6809 -31.6809  -0.4822  -0.4409  -0.4308  -0.4308
    -0.4037   6.9201   8.4198  10.8350  10.8735  11.7982  12.0029  12.0029
    12.1595  12.1595  12.8472  12.8472  13.0124  13.4654  13.8733  14.3479
    15.1777  15.6047  15.6047  16.1315  17.9859

     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
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0080   0.0401
     0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    14.2239 ev

!    total energy              =    -586.64855367 Ry
     Harris-Foulkes estimate   =    -586.64855367 Ry
     estimated scf accuracy    <          9.9E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -190.94602257 Ry
     hartree contribution      =     149.45924935 Ry
     xc contribution           =    -158.56236820 Ry
     ewald contribution        =    -386.59873171 Ry
     Hubbard energy            =       0.00000000 Ry
     smearing contrib. (-TS)   =      -0.00068054 Ry

     total magnetization       =     3.72 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     convergence has been achieved in  21 iterations

     Writing output data file Ni2MnGa.save/
 
     init_run     :      0.98s CPU      1.37s WALL (       1 calls)
     electrons    :     17.15s CPU     17.42s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.32s CPU      0.42s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (      26 calls)
     wfcinit:wfcr :      0.25s CPU      0.31s WALL (      26 calls)
     potinit      :      0.11s CPU      0.24s WALL (       1 calls)
     hinit0       :      0.41s CPU      0.48s WALL (       1 calls)

     Called by electrons:
     c_bands      :     11.76s CPU     11.88s WALL (      21 calls)
     sum_band     :      3.99s CPU      4.10s WALL (      21 calls)
     v_of_rho     :      0.48s CPU      0.50s WALL (      22 calls)
     v_h          :      0.01s CPU      0.01s WALL (      22 calls)
     v_xc         :      0.47s CPU      0.47s WALL (      22 calls)
     newd         :      0.90s CPU      0.96s WALL (      22 calls)
     mix_rho      :      0.06s CPU      0.08s WALL (      21 calls)

     Called by c_bands:
     init_us_2    :      0.20s CPU      0.18s WALL (    1144 calls)
     cegterg      :     10.93s CPU     11.04s WALL (     546 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     546 calls)
     addusdens    :      2.00s CPU      2.08s WALL (      21 calls)

     Called by *egterg:
     h_psi        :      8.06s CPU      8.15s WALL (    1840 calls)
     s_psi        :      0.21s CPU      0.19s WALL (    1866 calls)
     g_psi        :      0.02s CPU      0.03s WALL (    1268 calls)
     cdiaghg      :      2.13s CPU      2.15s WALL (    1814 calls)
     cegterg:over :      0.30s CPU      0.29s WALL (    1268 calls)
     cegterg:upda :      0.15s CPU      0.16s WALL (    1268 calls)
     cegterg:last :      0.08s CPU      0.08s WALL (     546 calls)

     Called by h_psi:
     h_psi:pot    :      7.87s CPU      7.94s WALL (    1840 calls)
     h_psi:calbec :      0.27s CPU      0.24s WALL (    1840 calls)
     vloc_psi     :      7.42s CPU      7.51s WALL (    1840 calls)
     add_vuspsi   :      0.18s CPU      0.19s WALL (    1840 calls)
     vhpsi        :      0.17s CPU      0.18s WALL (    1840 calls)

     General routines
     calbec       :      0.50s CPU      0.47s WALL (    4798 calls)
     fft          :      0.20s CPU      0.24s WALL (     544 calls)
     ffts         :      0.01s CPU      0.01s WALL (      86 calls)
     fftw         :      8.60s CPU      8.50s WALL (   89758 calls)
     interpolate  :      0.03s CPU      0.03s WALL (      44 calls)
     davcio       :      0.00s CPU      0.01s WALL (      52 calls)
 
     Parallel routines
     fft_scatt_xy :      0.68s CPU      0.79s WALL (   90388 calls)
     fft_scatt_yz :      2.65s CPU      2.33s WALL (   90388 calls)

     Hubbard U routines
     new_ns       :      0.06s CPU      0.06s WALL (      21 calls)
     vhpsi        :      0.17s CPU      0.18s WALL (    1840 calls)
 
     PWSCF        :     19.49s CPU     22.21s WALL

 
   This run was terminated on:  15: 4:10   4Feb2019            

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