File: CrI3.scf1.out

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     Program PWSCF v.6.3 starts on  7Sep2018 at  9:36:21 

     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 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3S 3P 3D renormalized
               file I.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 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         604     302     84                26228     9265    1339
     Max         605     303     85                26230     9266    1340
     Sum        4837    2421    675               209835    74123   10713
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      14.5533  a.u.
     unit-cell volume          =    1819.5403 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            2
     number of electrons       =        70.00
     number of Kohn-Sham states=           42
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     360.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW PSX PSC ( 1  4 10  8 0 0)

     celldm(1)=  14.553300  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.445836   0.257404   0.857306 )  
               a(2) = (  -0.445836   0.257404   0.857306 )  
               a(3) = (   0.000000  -0.514807   0.857306 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.121488  0.647491  0.388815 )  
               b(2) = ( -1.121488  0.647491  0.388815 )  
               b(3) = (  0.000000 -1.294983  0.388815 )  


     PseudoPot. # 1 for Cr read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
     Pseudo is Projector augmented-wave + core cor, Zval = 14.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1183 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 I  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 746ee7a96524079bc466f499f5748830
     Pseudo is Projector augmented-wave + core cor, Zval =  7.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1247 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
        Cr            14.00    51.99600     Cr( 1.00)
        I              7.00   126.90450     I ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Cr           0.500
        I            0.000


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



      6 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     120 deg rotation - cryst. axis [0,0,1]       

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

 cart.    s( 2) = ( -0.5000000 -0.8660254  0.0000000 )
                  (  0.8660254 -0.5000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


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

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

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


      isym =  4     inversion                                    

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

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


      isym =  5     inv. 120 deg rotation - cryst. axis [0,0,1]  

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

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


      isym =  6     inv. 120 deg rotation - cryst. axis [0,0,-1] 

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

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


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cr  tau(   1) = (   0.0000000   0.0000000   0.8582746  )
         2           Cr  tau(   2) = (   0.0000000   0.0000000   1.7136430  )
         3           I   tau(   3) = (   0.1333541   0.2583020   1.0603159  )
         4           I   tau(   4) = (  -0.1333541  -0.2583020   1.5116017  )
         5           I   tau(   5) = (  -0.1570191   0.2446390   1.5116017  )
         6           I   tau(   6) = (   0.1570191  -0.2446390   1.0603159  )
         7           I   tau(   7) = (  -0.2903732  -0.0136630   1.0603159  )
         8           I   tau(   8) = (   0.2903732   0.0136630   1.5116017  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Cr  tau(   1) = (  0.3337100  0.3337100  0.3337100  )
         2           Cr  tau(   2) = (  0.6662900  0.6662900  0.6662900  )
         3           I   tau(   3) = (  0.7290700  0.4299600  0.0777700  )
         4           I   tau(   4) = (  0.2709300  0.5700400  0.9222300  )
         5           I   tau(   5) = (  0.5700400  0.9222300  0.2709300  )
         6           I   tau(   6) = (  0.4299600  0.0777700  0.7290700  )
         7           I   tau(   7) = (  0.0777700  0.7290700  0.4299600  )
         8           I   tau(   8) = (  0.9222300  0.2709300  0.5700400  )

     number of k points=     4  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.0000000   0.6474914  -0.1944075), wk =   0.3750000
        k(    3) = (   0.5607440   0.3237457  -0.3888149), wk =   0.3750000
        k(    4) = (   0.0000000   0.0000000  -0.5832224), wk =   0.1250000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.3750000
        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.3750000
        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.1250000

     Dense  grid:   209835 G-vectors     FFT dimensions: (  90,  90,  90)

     Smooth grid:    74123 G-vectors     FFT dimensions: (  64,  64,  64)

     Dynamical RAM for                 wfc:       0.74 MB

     Dynamical RAM for     wfc (w. buffer):       6.68 MB

     Dynamical RAM for             U proj.:       0.18 MB

     Dynamical RAM for  U proj. (w. buff.):       1.59 MB

     Dynamical RAM for           str. fact:       0.80 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       2.55 MB

     Dynamical RAM for                qrad:       7.05 MB

     Dynamical RAM for          rho,v,vnew:       6.85 MB

     Dynamical RAM for               rhoin:       2.28 MB

     Dynamical RAM for            rho*nmix:      12.81 MB

     Dynamical RAM for           G-vectors:       1.57 MB

     Dynamical RAM for          h,s,v(r/c):       1.29 MB

     Dynamical RAM for          <psi|beta>:       0.09 MB

     Dynamical RAM for                 psi:       2.97 MB

     Dynamical RAM for                hpsi:       2.97 MB

     Dynamical RAM for                spsi:       2.97 MB

     Dynamical RAM for      wfcinit/wfcrot:       1.60 MB

     Dynamical RAM for           addusdens:      77.25 MB

     Estimated static dynamical RAM per process >      47.83 MB

     Estimated max dynamical RAM per process >     125.08 MB

     Estimated total dynamical RAM >    1000.64 MB
     Generating pointlists ...
     new r_m :   0.1459 (alat units)  2.1240 (a.u.) for type    1
     new r_m :   0.1459 (alat units)  2.1240 (a.u.) for type    2

     Initial potential from superposition of free atoms

     starting charge   69.99814, renormalised to   70.00000
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (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  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
N of occupied +U levels =   10.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are   44 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 
       PAW data deallocated on    6 nodes for type:  1
       PAW data deallocated on    2 nodes for type:  2

     total cpu time spent up to now is        3.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.54924  0.58254  5.13178
   spin  1
    eigenvalues: 
  0.786  0.786  0.992  0.992  0.993
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.102  0.574  0.054  0.269  0.000
  0.574  0.102  0.269  0.054  0.000
  0.049  0.275  0.113  0.564  0.000
  0.275  0.049  0.564  0.113  0.000
    occupations:
  0.993 -0.000 -0.000 -0.000 -0.000
 -0.000  0.853 -0.000 -0.097  0.000
 -0.000 -0.000  0.853  0.000  0.097
 -0.000 -0.097  0.000  0.925  0.000
 -0.000  0.000  0.097  0.000  0.925
   spin  2
    eigenvalues: 
  0.060  0.064  0.064  0.197  0.197
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.049  0.280  0.097  0.574
  0.000  0.280  0.049  0.574  0.097
  0.000  0.098  0.574  0.046  0.283
  0.000  0.574  0.098  0.283  0.046
    occupations:
  0.060 -0.000 -0.000 -0.000 -0.000
 -0.000  0.153 -0.000  0.062 -0.000
 -0.000 -0.000  0.153 -0.000 -0.062
 -0.000  0.062 -0.000  0.108  0.000
 -0.000 -0.000 -0.062  0.000  0.108
atomic mag. moment =     3.966700
atom    2   Tr[ns(na)] (up, down, total) =   4.54924  0.58254  5.13178
   spin  1
    eigenvalues: 
  0.786  0.786  0.992  0.992  0.993
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.102  0.574  0.054  0.269  0.000
  0.574  0.102  0.269  0.054  0.000
  0.049  0.275  0.113  0.564  0.000
  0.275  0.049  0.564  0.113  0.000
    occupations:
  0.993 -0.000 -0.000 -0.000 -0.000
 -0.000  0.853 -0.000 -0.097  0.000
 -0.000 -0.000  0.853  0.000  0.097
 -0.000 -0.097  0.000  0.925  0.000
 -0.000  0.000  0.097  0.000  0.925
   spin  2
    eigenvalues: 
  0.060  0.064  0.064  0.197  0.197
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.049  0.280  0.097  0.574
  0.000  0.280  0.049  0.574  0.097
  0.000  0.098  0.574  0.046  0.283
  0.000  0.574  0.098  0.283  0.046
    occupations:
  0.060 -0.000 -0.000 -0.000 -0.000
 -0.000  0.153 -0.000  0.062 -0.000
 -0.000 -0.000  0.153 -0.000 -0.062
 -0.000  0.062 -0.000  0.108  0.000
 -0.000 -0.000 -0.062  0.000  0.108
atomic mag. moment =     3.966700
N of occupied +U levels =   10.263570
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        6.6 secs

     total energy              =   -2729.35577554 Ry
     Harris-Foulkes estimate   =   -2729.48381147 Ry
     estimated scf accuracy    <       1.02823701 Ry

     total magnetization       =     6.01 Bohr mag/cell
     absolute magnetization    =    10.08 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-03,  avg # of iterations =  5.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   2.87852  0.20822  3.08674
   spin  1
    eigenvalues: 
  0.164  0.164  0.850  0.851  0.851
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.109  0.602  0.000  0.048  0.241
  0.602  0.109  0.000  0.241  0.048
  0.046  0.243  0.000  0.122  0.589
  0.243  0.046  0.000  0.589  0.122
    occupations:
  0.850  0.000 -0.000 -0.000 -0.000
  0.000  0.362  0.000 -0.311 -0.002
 -0.000  0.000  0.362 -0.002  0.311
 -0.000 -0.311 -0.002  0.652  0.000
 -0.000 -0.002  0.311  0.000  0.652
   spin  2
    eigenvalues: 
  0.021  0.021  0.021  0.073  0.073
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.047  0.272  0.000  0.098  0.583
  0.272  0.047  0.000  0.583  0.098
  0.099  0.582  0.000  0.045  0.273
  0.582  0.099  0.000  0.273  0.045
    occupations:
  0.021 -0.000 -0.000 -0.000 -0.000
 -0.000  0.056 -0.000  0.025 -0.000
 -0.000 -0.000  0.056 -0.000 -0.025
 -0.000  0.025 -0.000  0.037  0.000
 -0.000 -0.000 -0.025  0.000  0.037
atomic mag. moment =     2.670307
atom    2   Tr[ns(na)] (up, down, total) =   2.87852  0.20822  3.08674
   spin  1
    eigenvalues: 
  0.164  0.164  0.850  0.851  0.851
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.109  0.602  0.000  0.048  0.241
  0.602  0.109  0.000  0.241  0.048
  0.046  0.243  0.000  0.122  0.589
  0.243  0.046  0.000  0.589  0.122
    occupations:
  0.850  0.000 -0.000 -0.000 -0.000
  0.000  0.362  0.000 -0.311 -0.002
 -0.000  0.000  0.362 -0.002  0.311
 -0.000 -0.311 -0.002  0.652  0.000
 -0.000 -0.002  0.311  0.000  0.652
   spin  2
    eigenvalues: 
  0.021  0.021  0.021  0.073  0.073
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.047  0.272  0.000  0.098  0.583
  0.272  0.047  0.000  0.583  0.098
  0.099  0.582  0.000  0.045  0.273
  0.582  0.099  0.000  0.273  0.045
    occupations:
  0.021 -0.000 -0.000 -0.000 -0.000
 -0.000  0.056 -0.000  0.025 -0.000
 -0.000 -0.000  0.056 -0.000 -0.025
 -0.000  0.025 -0.000  0.037  0.000
 -0.000 -0.000 -0.025  0.000  0.037
atomic mag. moment =     2.670307
N of occupied +U levels =    6.173484
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is        9.6 secs

     total energy              =   -2729.15383316 Ry
     Harris-Foulkes estimate   =   -2731.00970383 Ry
     estimated scf accuracy    <       7.14004877 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     6.30 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-03,  avg # of iterations =  4.1
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.97990  0.54344  4.52334
   spin  1
    eigenvalues: 
  0.519  0.519  0.981  0.981  0.981
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.103  0.580  0.000  0.052  0.265
  0.580  0.103  0.000  0.265  0.052
  0.049  0.267  0.000  0.115  0.569
  0.267  0.049  0.000  0.569  0.115
    occupations:
  0.981  0.000 -0.000 -0.000 -0.000
  0.000  0.665 -0.000 -0.215 -0.001
 -0.000 -0.000  0.665 -0.001  0.215
 -0.000 -0.215 -0.001  0.835  0.000
 -0.000 -0.001  0.215  0.000  0.835
   spin  2
    eigenvalues: 
  0.053  0.056  0.056  0.189  0.189
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.049  0.276  0.098  0.577
  0.000  0.276  0.049  0.577  0.098
  0.000  0.098  0.577  0.046  0.279
  0.000  0.577  0.098  0.279  0.046
    occupations:
  0.053 -0.000 -0.000 -0.000 -0.000
 -0.000  0.146 -0.000  0.062 -0.000
 -0.000 -0.000  0.146 -0.000 -0.062
 -0.000  0.062 -0.000  0.099  0.000
 -0.000 -0.000 -0.062  0.000  0.099
atomic mag. moment =     3.436459
atom    2   Tr[ns(na)] (up, down, total) =   3.97990  0.54344  4.52334
   spin  1
    eigenvalues: 
  0.519  0.519  0.981  0.981  0.981
    eigenvectors:
  0.000  0.000  1.000  0.000  0.000
  0.103  0.580  0.000  0.052  0.265
  0.580  0.103  0.000  0.265  0.052
  0.049  0.267  0.000  0.115  0.569
  0.267  0.049  0.000  0.569  0.115
    occupations:
  0.981  0.000 -0.000 -0.000 -0.000
  0.000  0.665 -0.000 -0.215 -0.001
 -0.000 -0.000  0.665 -0.001  0.215
 -0.000 -0.215 -0.001  0.835  0.000
 -0.000 -0.001  0.215  0.000  0.835
   spin  2
    eigenvalues: 
  0.053  0.056  0.056  0.189  0.189
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.049  0.276  0.098  0.577
  0.000  0.276  0.049  0.577  0.098
  0.000  0.098  0.577  0.046  0.279
  0.000  0.577  0.098  0.279  0.046
    occupations:
  0.053 -0.000 -0.000 -0.000 -0.000
 -0.000  0.146 -0.000  0.062 -0.000
 -0.000 -0.000  0.146 -0.000 -0.062
 -0.000  0.062 -0.000  0.099  0.000
 -0.000 -0.000 -0.062  0.000  0.099
atomic mag. moment =     3.436459
N of occupied +U levels =    9.046675
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       12.4 secs

     total energy              =   -2729.89876413 Ry
     Harris-Foulkes estimate   =   -2729.87141640 Ry
     estimated scf accuracy    <       0.13428038 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.99 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-04,  avg # of iterations =  2.9
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   4.08162  0.74852  4.83014
   spin  1
    eigenvalues: 
  0.560  0.560  0.987  0.987  0.987
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.102  0.576  0.052  0.269  0.000
  0.576  0.102  0.269  0.052  0.000
  0.050  0.272  0.113  0.565  0.000
  0.272  0.050  0.565  0.113  0.000
    occupations:
  0.987 -0.000 -0.000 -0.000 -0.000
 -0.000  0.698 -0.000 -0.199 -0.001
 -0.000 -0.000  0.698 -0.001  0.199
 -0.000 -0.199 -0.001  0.850  0.000
 -0.000 -0.001  0.199  0.000  0.850
   spin  2
    eigenvalues: 
  0.070  0.073  0.073  0.267  0.267
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.047  0.271  0.098  0.584
  0.000  0.271  0.047  0.584  0.098
  0.000  0.098  0.584  0.044  0.273
  0.000  0.584  0.098  0.273  0.044
    occupations:
  0.070 -0.000 -0.000 -0.000 -0.000
 -0.000  0.205 -0.000  0.090 -0.001
 -0.000 -0.000  0.205 -0.001 -0.090
 -0.000  0.090 -0.001  0.134  0.000
 -0.000 -0.001 -0.090  0.000  0.134
atomic mag. moment =     3.333105
atom    2   Tr[ns(na)] (up, down, total) =   4.08162  0.74852  4.83014
   spin  1
    eigenvalues: 
  0.560  0.560  0.987  0.987  0.987
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.102  0.576  0.052  0.269  0.000
  0.576  0.102  0.269  0.052  0.000
  0.050  0.272  0.113  0.565  0.000
  0.272  0.050  0.565  0.113  0.000
    occupations:
  0.987 -0.000 -0.000 -0.000 -0.000
 -0.000  0.698 -0.000 -0.199 -0.001
 -0.000 -0.000  0.698 -0.001  0.199
 -0.000 -0.199 -0.001  0.850  0.000
 -0.000 -0.001  0.199  0.000  0.850
   spin  2
    eigenvalues: 
  0.070  0.073  0.073  0.267  0.267
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.047  0.271  0.098  0.584
  0.000  0.271  0.047  0.584  0.098
  0.000  0.098  0.584  0.044  0.273
  0.000  0.584  0.098  0.273  0.044
    occupations:
  0.070 -0.000 -0.000 -0.000 -0.000
 -0.000  0.205 -0.000  0.090 -0.001
 -0.000 -0.000  0.205 -0.001 -0.090
 -0.000  0.090 -0.001  0.134  0.000
 -0.000 -0.001 -0.090  0.000  0.134
atomic mag. moment =     3.333105
N of occupied +U levels =    9.660280
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       14.9 secs

     total energy              =   -2729.91657968 Ry
     Harris-Foulkes estimate   =   -2729.93636628 Ry
     estimated scf accuracy    <       0.06517742 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.69 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.31E-05,  avg # of iterations =  2.1
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.99381  0.72590  4.71970
   spin  1
    eigenvalues: 
  0.519  0.519  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.269  0.114  0.568  0.000
  0.269  0.049  0.568  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.667 -0.000 -0.217 -0.001
 -0.000 -0.000  0.667 -0.001  0.217
 -0.000 -0.217 -0.001  0.837  0.000
 -0.000 -0.001  0.217  0.000  0.837
   spin  2
    eigenvalues: 
  0.067  0.072  0.072  0.258  0.258
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.275  0.098  0.579
  0.000  0.275  0.048  0.579  0.098
  0.000  0.098  0.579  0.045  0.278
  0.000  0.579  0.098  0.278  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.198 -0.000  0.087 -0.001
 -0.000 -0.000  0.198 -0.001 -0.087
 -0.000  0.087 -0.001  0.132  0.000
 -0.000 -0.001 -0.087  0.000  0.132
atomic mag. moment =     3.267914
atom    2   Tr[ns(na)] (up, down, total) =   3.99381  0.72590  4.71970
   spin  1
    eigenvalues: 
  0.519  0.519  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.269  0.114  0.568  0.000
  0.269  0.049  0.568  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.667 -0.000 -0.217 -0.001
 -0.000 -0.000  0.667 -0.001  0.217
 -0.000 -0.217 -0.001  0.837  0.000
 -0.000 -0.001  0.217  0.000  0.837
   spin  2
    eigenvalues: 
  0.067  0.072  0.072  0.258  0.258
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.275  0.098  0.579
  0.000  0.275  0.048  0.579  0.098
  0.000  0.098  0.579  0.045  0.278
  0.000  0.579  0.098  0.278  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.198 -0.000  0.087 -0.001
 -0.000 -0.000  0.198 -0.001 -0.087
 -0.000  0.087 -0.001  0.132  0.000
 -0.000 -0.001 -0.087  0.000  0.132
atomic mag. moment =     3.267914
N of occupied +U levels =    9.439410
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       17.2 secs

     total energy              =   -2729.92454197 Ry
     Harris-Foulkes estimate   =   -2729.92494912 Ry
     estimated scf accuracy    <       0.00325043 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.46 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.64E-06,  avg # of iterations =  3.1
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94979  0.71686  4.66664
   spin  1
    eigenvalues: 
  0.498  0.498  0.984  0.984  0.984
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.267  0.000
  0.579  0.103  0.267  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.984  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.226 -0.001
 -0.000 -0.000  0.653 -0.001  0.226
 -0.000 -0.226 -0.001  0.829  0.000
 -0.000 -0.001  0.226  0.000  0.829
   spin  2
    eigenvalues: 
  0.066  0.070  0.070  0.255  0.255
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.066 -0.000 -0.000 -0.000 -0.000
 -0.000  0.196 -0.000  0.087 -0.001
 -0.000 -0.000  0.196 -0.001 -0.087
 -0.000  0.087 -0.001  0.130  0.000
 -0.000 -0.001 -0.087  0.000  0.130
atomic mag. moment =     3.232934
atom    2   Tr[ns(na)] (up, down, total) =   3.94979  0.71686  4.66664
   spin  1
    eigenvalues: 
  0.498  0.498  0.984  0.984  0.984
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.267  0.000
  0.579  0.103  0.267  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.984  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.226 -0.001
 -0.000 -0.000  0.653 -0.001  0.226
 -0.000 -0.226 -0.001  0.829  0.000
 -0.000 -0.001  0.226  0.000  0.829
   spin  2
    eigenvalues: 
  0.066  0.070  0.070  0.255  0.255
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.066 -0.000 -0.000 -0.000 -0.000
 -0.000  0.196 -0.000  0.087 -0.001
 -0.000 -0.000  0.196 -0.001 -0.087
 -0.000  0.087 -0.001  0.130  0.000
 -0.000 -0.001 -0.087  0.000  0.130
atomic mag. moment =     3.232934
N of occupied +U levels =    9.333288
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       19.5 secs

     total energy              =   -2729.92550911 Ry
     Harris-Foulkes estimate   =   -2729.92548768 Ry
     estimated scf accuracy    <       0.00063661 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.33 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.09E-07,  avg # of iterations =  2.4
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.95242  0.72850  4.68091
   spin  1
    eigenvalues: 
  0.499  0.499  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.269  0.114  0.567  0.000
  0.269  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.654 -0.000 -0.226 -0.001
 -0.000 -0.000  0.654 -0.001  0.226
 -0.000 -0.226 -0.001  0.830  0.000
 -0.000 -0.001  0.226  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.260  0.260
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.199 -0.000  0.088 -0.001
 -0.000 -0.000  0.199 -0.001 -0.088
 -0.000  0.088 -0.001  0.132  0.000
 -0.000 -0.001 -0.088  0.000  0.132
atomic mag. moment =     3.223922
atom    2   Tr[ns(na)] (up, down, total) =   3.95242  0.72850  4.68091
   spin  1
    eigenvalues: 
  0.499  0.499  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.269  0.114  0.567  0.000
  0.269  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.654 -0.000 -0.226 -0.001
 -0.000 -0.000  0.654 -0.001  0.226
 -0.000 -0.226 -0.001  0.830  0.000
 -0.000 -0.001  0.226  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.260  0.260
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.199 -0.000  0.088 -0.001
 -0.000 -0.000  0.199 -0.001 -0.088
 -0.000  0.088 -0.001  0.132  0.000
 -0.000 -0.001 -0.088  0.000  0.132
atomic mag. moment =     3.223922
N of occupied +U levels =    9.361828
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       21.7 secs

     total energy              =   -2729.92561145 Ry
     Harris-Foulkes estimate   =   -2729.92559522 Ry
     estimated scf accuracy    <       0.00002847 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.29 Bohr mag/cell

     iteration #  8     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-08,  avg # of iterations =  3.6
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.95149  0.73323  4.68472
   spin  1
    eigenvalues: 
  0.499  0.499  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.654 -0.000 -0.226 -0.001
 -0.000 -0.000  0.654 -0.001  0.226
 -0.000 -0.226 -0.001  0.830  0.000
 -0.000 -0.001  0.226  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.200 -0.000  0.089 -0.001
 -0.000 -0.000  0.200 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.218257
atom    2   Tr[ns(na)] (up, down, total) =   3.95149  0.73323  4.68472
   spin  1
    eigenvalues: 
  0.499  0.499  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.654 -0.000 -0.226 -0.001
 -0.000 -0.000  0.654 -0.001  0.226
 -0.000 -0.226 -0.001  0.830  0.000
 -0.000 -0.001  0.226  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.200 -0.000  0.089 -0.001
 -0.000 -0.000  0.200 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.218257
N of occupied +U levels =    9.369445
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       24.3 secs

     total energy              =   -2729.92563321 Ry
     Harris-Foulkes estimate   =   -2729.92563184 Ry
     estimated scf accuracy    <       0.00000348 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.26 Bohr mag/cell

     iteration #  9     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-09,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94990  0.73352  4.68342
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.200 -0.000  0.089 -0.001
 -0.000 -0.000  0.200 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.216378
atom    2   Tr[ns(na)] (up, down, total) =   3.94990  0.73352  4.68342
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.200 -0.000  0.089 -0.001
 -0.000 -0.000  0.200 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.216378
N of occupied +U levels =    9.366846
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       26.6 secs

     total energy              =   -2729.92563478 Ry
     Harris-Foulkes estimate   =   -2729.92563445 Ry
     estimated scf accuracy    <       0.00000028 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 10     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.02E-10,  avg # of iterations =  3.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94954  0.73396  4.68350
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215586
atom    2   Tr[ns(na)] (up, down, total) =   3.94954  0.73396  4.68350
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215586
N of occupied +U levels =    9.366993
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       29.2 secs

     total energy              =   -2729.92563500 Ry
     Harris-Foulkes estimate   =   -2729.92563500 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 11     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.88E-11,  avg # of iterations =  2.4
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94955  0.73409  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215462
atom    2   Tr[ns(na)] (up, down, total) =   3.94955  0.73409  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215462
N of occupied +U levels =    9.367269
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       31.5 secs

     total energy              =   -2729.92563502 Ry
     Harris-Foulkes estimate   =   -2729.92563502 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 12     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.57E-12,  avg # of iterations =  3.9
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94951  0.73412  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215394
atom    2   Tr[ns(na)] (up, down, total) =   3.94951  0.73412  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215394
N of occupied +U levels =    9.367257
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------

     total cpu time spent up to now is       34.1 secs

     total energy              =   -2729.92563502 Ry
     Harris-Foulkes estimate   =   -2729.92563502 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 13     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-13,  avg # of iterations =  3.4
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  0.00000001
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.94951  0.73412  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215389
atom    2   Tr[ns(na)] (up, down, total) =   3.94951  0.73412  4.68363
   spin  1
    eigenvalues: 
  0.498  0.498  0.985  0.985  0.985
    eigenvectors:
  0.000  0.000  0.000  0.000  1.000
  0.103  0.579  0.052  0.266  0.000
  0.579  0.103  0.266  0.052  0.000
  0.049  0.270  0.114  0.567  0.000
  0.270  0.049  0.567  0.114  0.000
    occupations:
  0.985  0.000 -0.000 -0.000 -0.000
  0.000  0.653 -0.000 -0.227 -0.001
 -0.000 -0.000  0.653 -0.001  0.227
 -0.000 -0.227 -0.001  0.830  0.000
 -0.000 -0.001  0.227  0.000  0.830
   spin  2
    eigenvalues: 
  0.067  0.071  0.071  0.262  0.262
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.048  0.274  0.098  0.580
  0.000  0.274  0.048  0.580  0.098
  0.000  0.098  0.580  0.045  0.277
  0.000  0.580  0.098  0.277  0.045
    occupations:
  0.067 -0.000 -0.000 -0.000 -0.000
 -0.000  0.201 -0.000  0.089 -0.001
 -0.000 -0.000  0.201 -0.001 -0.089
 -0.000  0.089 -0.001  0.133  0.000
 -0.000 -0.001 -0.089  0.000  0.133
atomic mag. moment =     3.215389
N of occupied +U levels =    9.367263
 --- exit write_ns ---
 --- in v_hubbard ---
Hubbard energy    0.0000
 -------
 
     Magnetic moment per site:
     atom:    1    charge:   12.4227    magn:    2.9661    constr:    0.0000
     atom:    2    charge:   12.4227    magn:    2.9661    constr:    0.0000
     atom:    3    charge:    4.0994    magn:   -0.0608    constr:    0.0000
     atom:    4    charge:    4.0994    magn:   -0.0608    constr:    0.0000
     atom:    5    charge:    4.0994    magn:   -0.0608    constr:    0.0000
     atom:    6    charge:    4.0994    magn:   -0.0608    constr:    0.0000
     atom:    7    charge:    4.0994    magn:   -0.0608    constr:    0.0000
     atom:    8    charge:    4.0994    magn:   -0.0608    constr:    0.0000

     total cpu time spent up to now is       36.6 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  9249 PWs)   bands (ev):

   -67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
    -8.3547  -7.3684  -7.1868  -7.1868  -7.1072  -7.1072   0.1145   0.1297
     1.0095   1.0095   1.1127   1.1127   1.4109   2.0273   2.0273   2.0447
     2.4199   2.4199   2.7637   3.4694   3.4694   3.6260   3.9003   3.9334
     3.9334   4.2664   4.2664   4.5026   4.6477   4.6477   5.9647   5.9647
     6.2373   6.2373

     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   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 = 0.0000 0.6475-0.1944 (  9282 PWs)   bands (ev):

   -67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
    -7.9256  -7.6979  -7.2562  -7.2317  -7.1810  -7.1789   0.0302   0.6251
     0.7402   1.2717   1.2929   1.5898   1.6712   1.8750   2.1091   2.1586
     2.2466   2.5575   3.2317   3.2808   3.3418   3.4618   3.5973   3.7633
     3.8776   3.9820   4.1509   4.2169   4.5222   4.6939   5.8394   5.9495
     6.0330   6.1425

     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   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 = 0.5607 0.3237-0.3888 (  9276 PWs)   bands (ev):

   -67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
    -7.8528  -7.6349  -7.3366  -7.3270  -7.2569  -7.0993   0.1382   0.7146
     1.0917   1.1778   1.2438   1.5971   1.7639   1.9934   2.1498   2.2507
     2.3839   2.4727   2.5632   3.1154   3.1850   3.3813   3.6059   3.7390
     3.8332   4.0885   4.1232   4.3221   4.4591   4.5698   5.7486   5.8579
     6.0587   6.1444

     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   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 = 0.0000 0.0000-0.5832 (  9200 PWs)   bands (ev):

   -67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
    -8.1683  -7.6330  -7.2054  -7.2054  -7.0914  -7.0914   0.0305   1.0297
     1.1800   1.1800   1.1965   1.1965   1.5562   1.9445   1.9445   1.9877
     2.3899   2.3899   2.5743   3.0975   3.3741   3.3741   3.6246   3.9982
     3.9982   4.0863   4.0863   4.1381   4.5444   4.5444   5.6974   5.6974
     6.2852   6.2852

     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   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

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


          k = 0.0000 0.0000 0.0000 (  9249 PWs)   bands (ev):

   -64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
    -8.3551  -7.4134  -7.2301  -7.2301  -7.1498  -7.1498   0.3225   0.4387
     1.1474   1.1474   1.3518   1.3518   1.4707   2.2544   2.6548   2.6548
     2.8038   2.9186   2.9186   3.9981   3.9981   4.4601   4.5050   4.5050
     6.5623   6.5623   6.5876   6.5983   6.8579   6.8579   7.4004   7.4004
     7.5430   7.5430

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

          k = 0.0000 0.6475-0.1944 (  9282 PWs)   bands (ev):

   -64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
    -7.9348  -7.7242  -7.2996  -7.2757  -7.2230  -7.2195   0.2742   0.7945
     0.8682   1.4201   1.6292   1.9028   1.9953   2.2560   2.5397   2.5414
     2.6854   3.1929   3.3437   3.5077   3.5227   3.8916   3.9494   4.2589
     6.3438   6.4029   6.7633   6.8576   6.8642   6.9743   7.1740   7.3950
     7.4955   7.5092

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

          k = 0.5607 0.3237-0.3888 (  9276 PWs)   bands (ev):

   -64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
    -7.8614  -7.6605  -7.3797  -7.3703  -7.2993  -7.1394   0.3892   0.9608
     1.2517   1.3914   1.4148   1.8333   2.1884   2.4239   2.5171   2.5274
     2.7756   2.7984   3.2010   3.2781   3.3899   3.7729   3.8236   4.2339
     6.4200   6.4422   6.6909   6.7882   6.9044   6.9715   7.1553   7.3304
     7.4375   7.5312

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

          k = 0.0000 0.0000-0.5832 (  9200 PWs)   bands (ev):

   -64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
    -8.1647  -7.6773  -7.2479  -7.2479  -7.1348  -7.1348   0.3238   1.3137
     1.3648   1.3648   1.4536   1.4536   1.6450   2.2340   2.4846   2.4846
     2.5492   2.8250   2.8250   3.1334   3.8078   3.8078   4.3752   4.3752
     6.5706   6.5706   6.5724   6.7377   6.8906   6.8906   7.2232   7.2232
     7.5853   7.5853

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

     the Fermi energy is     5.2584 ev

!    total energy              =   -2729.92563503 Ry
     Harris-Foulkes estimate   =   -2729.92563503 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     total all-electron energy =    -89561.413408 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -341.33566108 Ry
     hartree contribution      =     196.07363864 Ry
     xc contribution           =    -138.43202836 Ry
     ewald contribution        =    -258.31755358 Ry
     Hubbard energy            =       0.00000000 Ry
     one-center paw contrib.   =   -2187.91403065 Ry
      -> PAW hartree energy AE =     124.97011430 Ry
      -> PAW hartree energy PS =    -123.92095438 Ry
      -> PAW xc energy AE      =     -94.10039594 Ry
      -> PAW xc energy PS      =      20.76695417 Ry
      -> total E_H with PAW    =     197.12279856 Ry
      -> total E_XC with PAW   =    -211.76547013 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     convergence has been achieved in  13 iterations

     Writing output data file CrI3.save/
 
     init_run     :      2.83s CPU      2.87s WALL (       1 calls)
     electrons    :     32.06s CPU     32.76s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.47s CPU      0.49s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.01s WALL (       8 calls)
     wfcinit:wfcr :      0.33s CPU      0.34s WALL (       8 calls)
     potinit      :      0.95s CPU      0.96s WALL (       1 calls)
     hinit0       :      1.11s CPU      1.12s WALL (       1 calls)

     Called by electrons:
     c_bands      :     13.85s CPU     13.96s WALL (      13 calls)
     sum_band     :      8.46s CPU      8.86s WALL (      13 calls)
     v_of_rho     :      2.07s CPU      2.07s WALL (      14 calls)
     v_h          :      0.06s CPU      0.06s WALL (      14 calls)
     v_xc         :      2.01s CPU      2.00s WALL (      14 calls)
     newd         :      2.98s CPU      3.16s WALL (      14 calls)
     PAW_pot      :      5.01s CPU      5.03s WALL (      14 calls)
     mix_rho      :      0.26s CPU      0.26s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.25s CPU      0.25s WALL (     224 calls)
     cegterg      :     12.49s CPU     12.60s WALL (     104 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     104 calls)
     addusdens    :      6.35s CPU      6.73s WALL (      13 calls)

     Called by *egterg:
     h_psi        :      9.21s CPU      9.31s WALL (     445 calls)
     s_psi        :      0.64s CPU      0.64s WALL (     453 calls)
     g_psi        :      0.06s CPU      0.06s WALL (     333 calls)
     cdiaghg      :      1.35s CPU      1.34s WALL (     437 calls)
     cegterg:over :      0.62s CPU      0.62s WALL (     333 calls)
     cegterg:upda :      0.48s CPU      0.48s WALL (     333 calls)
     cegterg:last :      0.16s CPU      0.16s WALL (     104 calls)

     Called by h_psi:
     h_psi:pot    :      8.96s CPU      9.06s WALL (     445 calls)
     h_psi:calbec :      0.61s CPU      0.61s WALL (     445 calls)
     vloc_psi     :      7.77s CPU      7.86s WALL (     445 calls)
     add_vuspsi   :      0.58s CPU      0.59s WALL (     445 calls)
     vhpsi        :      0.21s CPU      0.21s WALL (     445 calls)

     General routines
     calbec       :      0.97s CPU      0.97s WALL (    1106 calls)
     fft          :      1.11s CPU      1.11s WALL (     344 calls)
     ffts         :      0.03s CPU      0.03s WALL (      54 calls)
     fftw         :      8.08s CPU      8.13s WALL (   28966 calls)
     interpolate  :      0.12s CPU      0.12s WALL (      28 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines
     fft_scatt_xy :      1.86s CPU      1.89s WALL (   29364 calls)
     fft_scatt_yz :      2.41s CPU      2.43s WALL (   29364 calls)

     Hubbard U routines
     new_ns       :      0.04s CPU      0.04s WALL (      13 calls)
     vhpsi        :      0.21s CPU      0.21s WALL (     445 calls)

     PAW routines
     PAW_pot      :      5.01s CPU      5.03s WALL (      14 calls)
     PAW_symme    :      0.06s CPU      0.06s WALL (      27 calls)
 
     PWSCF        :     35.91s CPU     36.69s WALL

 
   This run was terminated on:   9:36:58   7Sep2018            

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