Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15:25:42 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

     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 O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file Fe.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
               file Fe.pz-nd-rrkjus.UPF: wavefunction(s)  4S 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         265     134     40                 4313     1527     268
     Max         266     135     41                 4315     1528     271
     Sum        1061     539    163                17255     6111    1081



     bravais-lattice index     =            0
     lattice parameter (alat)  =       8.1900  a.u.
     unit-cell volume          =     274.6766 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        28.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   8.190000  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) = (   0.500000   0.500000   1.000000 )  
               a(2) = (   0.500000   1.000000   0.500000 )  
               a(3) = (   1.000000   0.500000   0.500000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.500000 -0.500000  1.500000 )  
               b(2) = ( -0.500000  1.500000 -0.500000 )  
               b(3) = (  1.500000 -0.500000 -0.500000 )  


     PseudoPot. # 1 for O  read from file:
     /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Fe read from file:
     /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
     MD5 check sum: 2e083728ad07023434bc1cc596eb954d
     Pseudo is Ultrasoft + core correction, Zval =  8.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  957 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 Fe read from file:
     /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
     MD5 check sum: 2e083728ad07023434bc1cc596eb954d
     Pseudo is Ultrasoft + core correction, Zval =  8.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  957 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
        O1             6.00     1.00000     O ( 1.00)
        Fe1            8.00     1.00000     Fe( 1.00)
        Fe2            8.00     1.00000     Fe( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O1           0.000
        Fe1          0.500
        Fe2         -0.500


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Fe1            2     4.3000   0.0000   0.0000   0.0000
        Fe2            2     4.3000   0.0000   0.0000   0.0000



     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O1  tau(   1) = (   0.5000000   0.5000000   0.5000000  )
         2           O1  tau(   2) = (   1.5000000   1.5000000   1.5000000  )
         3           Fe1 tau(   3) = (   0.0000000   0.0000000   0.0000000  )
         4           Fe2 tau(   4) = (   1.0000000   1.0000000   1.0000000  )

     number of k points=     4  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (  -0.7500000   0.2500000   0.2500000), wk =   0.3750000
        k(    3) = (  -0.5000000  -0.5000000   0.5000000), wk =   0.3750000
        k(    4) = (  -0.2500000  -0.2500000  -0.2500000), wk =   0.1250000

     Dense  grid:    17255 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:     6111 G-vectors     FFT dimensions: (  36,  36,  36)

     Estimated max dynamical RAM per process >       8.00Mb

     Estimated total allocated dynamical RAM >      32.01Mb
     Generating pointlists ...
     new r_m :   0.2063 (alat units)  1.6892 (a.u.) for type    1
     new r_m :   0.2063 (alat units)  1.6892 (a.u.) for type    2
     new r_m :   0.2063 (alat units)  1.6892 (a.u.) for type    3

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms

     starting charge   27.99905, renormalised to   28.00000
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 2)     =  4.30000000
alpha( 2) =  0.00000000
U( 3)     =  4.30000000
alpha( 3) =  0.00000000
atom    3   Tr[ns(na)] (up, down, total) =   5.00000  1.00000  6.00000
   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: 
  0.200  0.200  0.200  0.200  0.200
    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:
  0.200  0.000  0.000  0.000  0.000
  0.000  0.200  0.000  0.000  0.000
  0.000  0.000  0.200  0.000  0.000
  0.000  0.000  0.000  0.200  0.000
  0.000  0.000  0.000  0.000  0.200
atomic mag. moment =     4.000000
atom    4   Tr[ns(na)] (up, down, total) =   1.00000  5.00000  6.00000
   spin  1
    eigenvalues: 
  0.200  0.200  0.200  0.200  0.200
    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:
  0.200  0.000  0.000  0.000  0.000
  0.000  0.200  0.000  0.000  0.000
  0.000  0.000  0.200  0.000  0.000
  0.000  0.000  0.000  0.200  0.000
  0.000  0.000  0.000  0.000  0.200
   spin  2
    eigenvalues: 
  1.000  1.000  1.000  1.000  1.000
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
atomic mag. moment =    -4.000000
N of occupied +U levels =   12.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are   20 randomized atomic wfcs

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:    29.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 2)     =  4.30000000
alpha( 2) =  0.00000000
U( 3)     =  4.30000000
alpha( 3) =  0.00000000
atom    3   Tr[ns(na)] (up, down, total) =   5.00239  1.12044  6.12282
   spin  1
    eigenvalues: 
  0.997  0.997  1.003  1.003  1.003
    eigenvectors:
  0.282  0.361  0.191  0.166  0.000
  0.024  0.214  0.392  0.036  0.333
  0.229  0.009  0.022  0.407  0.333
  0.361  0.282  0.166  0.191  0.000
  0.104  0.134  0.229  0.200  0.333
    occupations:
  0.999  0.001  0.001 -0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
 -0.000  0.002 -0.002  0.999 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
   spin  2
    eigenvalues: 
  0.155  0.155  0.257  0.276  0.276
    eigenvectors:
  0.128  0.864  0.000  0.007  0.000
  0.005  0.000  0.333  0.059  0.603
  0.002  0.003  0.333  0.303  0.358
  0.864  0.128  0.000  0.000  0.007
  0.001  0.004  0.333  0.630  0.032
    occupations:
  0.156 -0.004 -0.004 -0.000 -0.009
 -0.004  0.269 -0.006 -0.007  0.006
 -0.004 -0.006  0.269  0.007  0.006
 -0.000 -0.007  0.007  0.156 -0.000
 -0.009  0.006  0.006 -0.000  0.269
atomic mag. moment =     3.881948
atom    4   Tr[ns(na)] (up, down, total) =   1.12136  5.00236  6.12372
   spin  1
    eigenvalues: 
  0.155  0.155  0.257  0.277  0.277
    eigenvectors:
  0.093  0.900  0.000  0.007  0.000
  0.005  0.000  0.333  0.079  0.582
  0.002  0.003  0.333  0.270  0.391
  0.900  0.093  0.000  0.000  0.007
  0.000  0.005  0.333  0.643  0.019
    occupations:
  0.156 -0.004 -0.004 -0.000 -0.009
 -0.004  0.270 -0.006 -0.008  0.006
 -0.004 -0.006  0.270  0.008  0.006
 -0.000 -0.008  0.008  0.156 -0.000
 -0.009  0.006  0.006 -0.000  0.270
   spin  2
    eigenvalues: 
  0.997  0.997  1.003  1.003  1.003
    eigenvectors:
  0.190  0.450  0.184  0.176  0.000
  0.049  0.191  0.396  0.031  0.333
  0.239  0.001  0.026  0.400  0.333
  0.450  0.190  0.176  0.184  0.000
  0.071  0.169  0.218  0.209  0.333
    occupations:
  0.999  0.001  0.001 -0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
 -0.000  0.002 -0.002  0.999 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
atomic mag. moment =    -3.880998
N of occupied +U levels =   12.246542
 --- exit write_ns ---

     total cpu time spent up to now is        1.6 secs

     total energy              =    -173.87035743 Ry
     Harris-Foulkes estimate   =    -174.93498743 Ry
     estimated scf accuracy    <       2.39612635 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     8.54 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.56E-03,  avg # of iterations =  2.4

     total cpu time spent up to now is        2.2 secs

     total energy              =    -174.41192660 Ry
     Harris-Foulkes estimate   =    -174.42138098 Ry
     estimated scf accuracy    <       0.16385623 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     7.23 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.85E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -174.44086666 Ry
     Harris-Foulkes estimate   =    -174.42828174 Ry
     estimated scf accuracy    <       0.04803653 Ry

     total magnetization       =    -0.12 Bohr mag/cell
     absolute magnetization    =     7.36 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.72E-04,  avg # of iterations =  1.9

     total cpu time spent up to now is        3.3 secs

     total energy              =    -174.44503468 Ry
     Harris-Foulkes estimate   =    -174.46170500 Ry
     estimated scf accuracy    <       0.29763830 Ry

     total magnetization       =     0.80 Bohr mag/cell
     absolute magnetization    =     7.34 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.72E-04,  avg # of iterations =  1.4

     total cpu time spent up to now is        3.8 secs

     total energy              =    -174.45635811 Ry
     Harris-Foulkes estimate   =    -174.45441084 Ry
     estimated scf accuracy    <       0.01289527 Ry

     total magnetization       =     0.12 Bohr mag/cell
     absolute magnetization    =     7.34 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.61E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is        4.3 secs

     total energy              =    -174.45948542 Ry
     Harris-Foulkes estimate   =    -174.45707011 Ry
     estimated scf accuracy    <       0.00553844 Ry

     total magnetization       =    -0.05 Bohr mag/cell
     absolute magnetization    =     7.33 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.8 secs

     total energy              =    -174.46143383 Ry
     Harris-Foulkes estimate   =    -174.46055656 Ry
     estimated scf accuracy    <       0.01416516 Ry

     total magnetization       =     0.15 Bohr mag/cell
     absolute magnetization    =     7.33 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is        5.3 secs

     total energy              =    -174.46768550 Ry
     Harris-Foulkes estimate   =    -174.46834293 Ry
     estimated scf accuracy    <       0.01887721 Ry

     total magnetization       =     0.23 Bohr mag/cell
     absolute magnetization    =     7.28 Bohr mag/cell

     iteration #  9     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.358E-04 1.662E-04

     total cpu time spent up to now is        5.8 secs

     total energy              =    -174.46552583 Ry
     Harris-Foulkes estimate   =    -174.46806420 Ry
     estimated scf accuracy    <       0.00058465 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     7.28 Bohr mag/cell

     iteration # 10     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        6.3 secs

     total energy              =    -174.46861524 Ry
     Harris-Foulkes estimate   =    -174.46822763 Ry
     estimated scf accuracy    <       0.00167563 Ry

     total magnetization       =     0.04 Bohr mag/cell
     absolute magnetization    =     7.22 Bohr mag/cell

     iteration # 11     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.0 secs

     total energy              =    -174.46871521 Ry
     Harris-Foulkes estimate   =    -174.46905055 Ry
     estimated scf accuracy    <       0.00074278 Ry

     total magnetization       =     0.05 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 12     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.7 secs

     total energy              =    -174.46902249 Ry
     Harris-Foulkes estimate   =    -174.46890491 Ry
     estimated scf accuracy    <       0.00025994 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     7.23 Bohr mag/cell

     iteration # 13     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.28E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.2 secs

     total energy              =    -174.46908726 Ry
     Harris-Foulkes estimate   =    -174.46904570 Ry
     estimated scf accuracy    <       0.00006975 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 14     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.49E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is        8.8 secs

     total energy              =    -174.46911416 Ry
     Harris-Foulkes estimate   =    -174.46911595 Ry
     estimated scf accuracy    <       0.00000255 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 15     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.12E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        9.6 secs

     total energy              =    -174.46911848 Ry
     Harris-Foulkes estimate   =    -174.46911774 Ry
     estimated scf accuracy    <       0.00000646 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 16     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.12E-09,  avg # of iterations =  1.1

     Magnetic moment per site:
     atom:    1    charge:    5.8390    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.8390    magn:    0.0001    constr:    0.0000
     atom:    3    charge:    5.6870    magn:    3.3397    constr:    0.0000
     atom:    4    charge:    5.6857    magn:   -3.3409    constr:    0.0000

     total cpu time spent up to now is       10.1 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 2)     =  4.30000000
alpha( 2) =  0.00000000
U( 3)     =  4.30000000
alpha( 3) =  0.00000000
atom    3   Tr[ns(na)] (up, down, total) =   4.99039  1.84911  6.83950
   spin  1
    eigenvalues: 
  0.993  0.993  1.001  1.001  1.003
    eigenvectors:
  0.062  0.838  0.077  0.023  0.000
  0.062  0.004  0.438  0.162  0.333
  0.033  0.034  0.000  0.600  0.333
  0.838  0.062  0.023  0.077  0.000
  0.005  0.062  0.461  0.139  0.333
    occupations:
  0.994  0.001  0.001 -0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
 -0.000  0.002 -0.002  0.994 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
   spin  2
    eigenvalues: 
  0.133  0.261  0.261  0.597  0.597
    eigenvectors:
  0.000  0.240  0.599  0.139  0.022
  0.333  0.108  0.000  0.011  0.548
  0.333  0.023  0.085  0.346  0.213
  0.000  0.599  0.240  0.022  0.139
  0.333  0.031  0.077  0.481  0.078
    occupations:
  0.315 -0.050 -0.050 -0.000 -0.101
 -0.050  0.406 -0.137 -0.087  0.137
 -0.050 -0.137  0.406  0.087  0.137
 -0.000 -0.087  0.087  0.315 -0.000
 -0.101  0.137  0.137 -0.000  0.406
atomic mag. moment =     3.141286
atom    4   Tr[ns(na)] (up, down, total) =   1.84766  4.99039  6.83805
   spin  1
    eigenvalues: 
  0.133  0.261  0.261  0.597  0.597
    eigenvectors:
  0.000  0.367  0.471  0.136  0.026
  0.333  0.104  0.004  0.007  0.552
  0.333  0.011  0.097  0.363  0.196
  0.000  0.471  0.367  0.026  0.136
  0.333  0.047  0.061  0.469  0.090
    occupations:
  0.315 -0.050 -0.050 -0.000 -0.101
 -0.050  0.406 -0.137 -0.087  0.137
 -0.050 -0.137  0.406  0.087  0.137
 -0.000 -0.087  0.087  0.315 -0.000
 -0.101  0.137  0.137 -0.000  0.406
   spin  2
    eigenvalues: 
  0.993  0.993  1.001  1.001  1.003
    eigenvectors:
  0.033  0.867  0.069  0.031  0.000
  0.060  0.007  0.484  0.116  0.333
  0.038  0.029  0.003  0.597  0.333
  0.867  0.033  0.031  0.069  0.000
  0.002  0.064  0.413  0.187  0.333
    occupations:
  0.994  0.001  0.001 -0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
 -0.000  0.002 -0.002  0.994 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
atomic mag. moment =    -3.142727
N of occupied +U levels =   13.677554
 --- exit write_ns ---

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


          k = 0.0000 0.0000 0.0000 (   731 PWs)   bands (ev):

    -8.7989  -7.5720   1.9756   3.8664   3.8664   5.8130   5.8130   6.4601
     7.7572   7.7757   7.7757   8.4981   8.4981  10.5510  10.5510  11.5441
    12.6394  13.4407  13.4407  15.3622

          k =-0.7500 0.2500 0.2500 (   764 PWs)   bands (ev):

    -8.0977  -7.4229   2.6423   3.4840   3.9665   4.1098   5.5753   5.7108
     6.2402   6.3273   7.3159   8.6787   9.1432  10.3349  11.4436  12.9797
    13.2244  13.3097  17.3234  17.6706

          k =-0.5000-0.5000 0.5000 (   780 PWs)   bands (ev):

    -7.9397  -7.5727   1.9080   3.9436   4.0319   4.1601   5.2351   6.3186
     6.5865   6.5974   6.8749   8.6384   8.9495  10.5394  11.5268  12.9858
    13.5027  13.6690  15.3607  16.6735

          k =-0.2500-0.2500-0.2500 (   748 PWs)   bands (ev):

    -8.2827  -8.2013   3.1131   3.9903   3.9903   5.2626   5.8615   5.8615
     6.9296   6.9296   6.9554   9.4050   9.4050  10.4636  10.4636  12.2842
    13.1904  13.1904  14.0557  14.4189

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


          k = 0.0000 0.0000 0.0000 (   731 PWs)   bands (ev):

    -8.7987  -7.5717   1.9759   3.8675   3.8675   5.8145   5.8145   6.4605
     7.7575   7.7759   7.7759   8.4983   8.4983  10.5507  10.5507  11.5442
    12.6374  13.4393  13.4393  15.3622

          k =-0.7500 0.2500 0.2500 (   764 PWs)   bands (ev):

    -8.0974  -7.4228   2.6431   3.4847   3.9666   4.1106   5.5762   5.7109
     6.2401   6.3294   7.3172   8.6795   9.1438  10.3345  11.4432  12.9777
    13.2226  13.3079  17.3235  17.6707

          k =-0.5000-0.5000 0.5000 (   780 PWs)   bands (ev):

    -7.9395  -7.5725   1.9086   3.9444   4.0326   4.1602   5.2359   6.3207
     6.5867   6.5976   6.8762   8.6386   8.9498  10.5391  11.5265  12.9838
    13.5010  13.6674  15.3608  16.6736

          k =-0.2500-0.2500-0.2500 (   748 PWs)   bands (ev):

    -8.2824  -8.2012   3.1139   3.9915   3.9915   5.2623   5.8630   5.8630
     6.9294   6.9294   6.9558   9.4056   9.4056  10.4632  10.4632  12.2825
    13.1888  13.1888  14.0560  14.4185

     the Fermi energy is    10.5769 ev

!    total energy              =    -174.46911895 Ry
     Harris-Foulkes estimate   =    -174.46911926 Ry
     estimated scf accuracy    <       0.00000099 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.56964651 Ry
     hartree contribution      =      27.93629798 Ry
     xc contribution           =     -65.77857721 Ry
     ewald contribution        =    -137.50929535 Ry
     Hubbard energy            =       0.31340212 Ry
     smearing contrib. (-TS)   =      -0.00059300 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     convergence has been achieved in  16 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00011115   -0.00011115   -0.00011115
     atom    2 type  1   force =     0.00011115    0.00011115    0.00011115
     atom    3 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000

     Total force =     0.000272     Total SCF correction =     0.002156
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -139.01
  -0.00094494  -0.00007906  -0.00007906       -139.01    -11.63    -11.63
  -0.00007906  -0.00094494  -0.00007906        -11.63   -139.01    -11.63
  -0.00007906  -0.00007906  -0.00094494        -11.63    -11.63   -139.01


     Writing output data file feo_af.save

     init_run     :      0.76s CPU      0.89s WALL (       1 calls)
     electrons    :      8.20s CPU      8.98s WALL (       1 calls)
     forces       :      0.24s CPU      0.26s WALL (       1 calls)
     stress       :      0.84s CPU      0.90s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.13s CPU      0.15s WALL (       1 calls)
     potinit      :      0.06s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.89s CPU      5.35s WALL (      16 calls)
     sum_band     :      2.16s CPU      2.36s WALL (      16 calls)
     v_of_rho     :      0.42s CPU      0.45s WALL (      17 calls)
     newd         :      0.66s CPU      0.71s WALL (      17 calls)
     mix_rho      :      0.08s CPU      0.08s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.07s WALL (     368 calls)
     cegterg      :      4.79s CPU      5.23s WALL (     128 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     128 calls)
     addusdens    :      1.14s CPU      1.20s WALL (      16 calls)

     Called by *egterg:
     h_psi        :      3.91s CPU      4.25s WALL (     371 calls)
     s_psi        :      0.23s CPU      0.25s WALL (     459 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     235 calls)
     cdiaghg      :      0.34s CPU      0.38s WALL (     363 calls)

     Called by h_psi:
     h_psi:pot    :      3.82s CPU      4.14s WALL (     371 calls)
     h_psi:calbec :      0.26s CPU      0.27s WALL (     371 calls)
     vloc_psi     :      3.37s CPU      3.67s WALL (     371 calls)
     add_vuspsi   :      0.19s CPU      0.19s WALL (     371 calls)
     vhpsi        :      0.09s CPU      0.10s WALL (     371 calls)

     General routines
     calbec       :      0.66s CPU      0.74s WALL (    2430 calls)
     fft          :      0.25s CPU      0.32s WALL (     289 calls)
     ffts         :      0.04s CPU      0.03s WALL (      66 calls)
     fftw         :      3.67s CPU      4.12s WALL (   14040 calls)
     interpolate  :      0.10s CPU      0.10s WALL (      66 calls)
     davcio       :      0.00s CPU      0.00s WALL (      16 calls)

     Parallel routines
     fft_scatter  :      0.54s CPU      0.86s WALL (   14395 calls)

     Hubbard U routines
     new_ns       :      0.02s CPU      0.02s WALL (      16 calls)
     vhpsi        :      0.09s CPU      0.10s WALL (     371 calls)
     force_hub    :      0.06s CPU      0.06s WALL (       1 calls)
     stres_hub    :      0.37s CPU      0.40s WALL (       1 calls)

     PWSCF        :    10.32s CPU        11.33s WALL


   This run was terminated on:  15:25:53   6Dec2016            

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