Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15:25:33 

     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     0.0000   0.0000   0.0000   0.0000
        Fe2            2     0.0000   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)     =  0.00000001
alpha( 2) =  0.00000000
U( 3)     =  0.00000001
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)     =  0.00000001
alpha( 2) =  0.00000000
U( 3)     =  0.00000001
alpha( 3) =  0.00000000
atom    3   Tr[ns(na)] (up, down, total) =   4.96736  1.45494  6.42230
   spin  1
    eigenvalues: 
  0.987  0.987  0.997  0.997  0.999
    eigenvectors:
  0.101  0.821  0.065  0.013  0.000
  0.051  0.002  0.405  0.209  0.333
  0.022  0.030  0.006  0.608  0.333
  0.821  0.101  0.013  0.065  0.000
  0.006  0.047  0.510  0.104  0.333
    occupations:
  0.988  0.001  0.001 -0.000  0.002
  0.001  0.997  0.001  0.002 -0.001
  0.001  0.001  0.997 -0.002 -0.001
 -0.000  0.002 -0.002  0.988 -0.000
  0.002 -0.001 -0.001 -0.000  0.997
   spin  2
    eigenvalues: 
  0.200  0.200  0.335  0.335  0.384
    eigenvectors:
  0.161  0.834  0.005  0.000  0.000
  0.003  0.000  0.087  0.577  0.333
  0.001  0.002  0.260  0.403  0.333
  0.834  0.161  0.000  0.005  0.000
  0.001  0.003  0.648  0.016  0.333
    occupations:
  0.201 -0.004 -0.004 -0.000 -0.008
 -0.004  0.351  0.016 -0.007 -0.016
 -0.004  0.016  0.351  0.007 -0.016
 -0.000 -0.007  0.007  0.201 -0.000
 -0.008 -0.016 -0.016 -0.000  0.351
atomic mag. moment =     3.512419
atom    4   Tr[ns(na)] (up, down, total) =   1.45945  4.96665  6.42610
   spin  1
    eigenvalues: 
  0.200  0.200  0.337  0.337  0.385
    eigenvectors:
  0.250  0.745  0.005  0.000  0.000
  0.003  0.000  0.086  0.578  0.333
  0.001  0.003  0.262  0.401  0.333
  0.745  0.250  0.000  0.005  0.000
  0.001  0.003  0.647  0.016  0.333
    occupations:
  0.201 -0.004 -0.004 -0.000 -0.008
 -0.004  0.353  0.016 -0.007 -0.016
 -0.004  0.016  0.353  0.007 -0.016
 -0.000 -0.007  0.007  0.201 -0.000
 -0.008 -0.016 -0.016 -0.000  0.353
   spin  2
    eigenvalues: 
  0.987  0.987  0.997  0.997  0.998
    eigenvectors:
  0.061  0.858  0.060  0.022  0.000
  0.051  0.004  0.469  0.143  0.333
  0.027  0.027  0.000  0.612  0.333
  0.858  0.061  0.022  0.060  0.000
  0.004  0.051  0.449  0.163  0.333
    occupations:
  0.988  0.001  0.001 -0.000  0.002
  0.001  0.997  0.001  0.002 -0.001
  0.001  0.001  0.997 -0.002 -0.001
 -0.000  0.002 -0.002  0.988 -0.000
  0.002 -0.001 -0.001 -0.000  0.997
atomic mag. moment =    -3.507205
N of occupied +U levels =   12.848397
 --- exit write_ns ---

     total cpu time spent up to now is        1.7 secs

     total energy              =    -174.40791890 Ry
     Harris-Foulkes estimate   =    -175.24171504 Ry
     estimated scf accuracy    <       1.85104395 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     7.80 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.61E-03,  avg # of iterations =  2.1

     total cpu time spent up to now is        2.2 secs

     total energy              =    -174.79860891 Ry
     Harris-Foulkes estimate   =    -174.82815186 Ry
     estimated scf accuracy    <       0.11196379 Ry

     total magnetization       =    -0.02 Bohr mag/cell
     absolute magnetization    =     6.82 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.00E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -174.81612121 Ry
     Harris-Foulkes estimate   =    -174.81839614 Ry
     estimated scf accuracy    <       0.02908730 Ry

     total magnetization       =     0.16 Bohr mag/cell
     absolute magnetization    =     7.06 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-04,  avg # of iterations =  1.8

     total cpu time spent up to now is        3.3 secs

     total energy              =    -174.81685953 Ry
     Harris-Foulkes estimate   =    -174.82796741 Ry
     estimated scf accuracy    <       0.22375621 Ry

     total magnetization       =    -0.76 Bohr mag/cell
     absolute magnetization    =     7.01 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is        3.8 secs

     total energy              =    -174.82261265 Ry
     Harris-Foulkes estimate   =    -174.82315504 Ry
     estimated scf accuracy    <       0.00571494 Ry

     total magnetization       =    -0.10 Bohr mag/cell
     absolute magnetization    =     7.06 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.04E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =    -174.82313972 Ry
     Harris-Foulkes estimate   =    -174.82308954 Ry
     estimated scf accuracy    <       0.00095957 Ry

     total magnetization       =     0.05 Bohr mag/cell
     absolute magnetization    =     7.08 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.8 secs

     total energy              =    -174.82326178 Ry
     Harris-Foulkes estimate   =    -174.82332511 Ry
     estimated scf accuracy    <       0.00167207 Ry

     total magnetization       =    -0.07 Bohr mag/cell
     absolute magnetization    =     7.09 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.7 secs

     total energy              =    -174.82331617 Ry
     Harris-Foulkes estimate   =    -174.82330415 Ry
     estimated scf accuracy    <       0.00004191 Ry

     total magnetization       =    -0.01 Bohr mag/cell
     absolute magnetization    =     7.09 Bohr mag/cell

     iteration #  9     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  3.6

     total cpu time spent up to now is        6.8 secs

     total energy              =    -174.82332713 Ry
     Harris-Foulkes estimate   =    -174.82333511 Ry
     estimated scf accuracy    <       0.00018579 Ry

     total magnetization       =    -0.02 Bohr mag/cell
     absolute magnetization    =     7.10 Bohr mag/cell

     iteration # 10     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:    5.8164    magn:   -0.0000    constr:    0.0000
     atom:    2    charge:    5.8164    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    5.7018    magn:    3.2844    constr:    0.0000
     atom:    4    charge:    5.7012    magn:   -3.2846    constr:    0.0000

     total cpu time spent up to now is        7.3 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 2)     =  0.00000001
alpha( 2) =  0.00000000
U( 3)     =  0.00000001
alpha( 3) =  0.00000000
atom    3   Tr[ns(na)] (up, down, total) =   4.97125  1.96713  6.93839
   spin  1
    eigenvalues: 
  0.986  0.986  1.000  1.000  1.000
    eigenvectors:
  0.068  0.909  0.022  0.001  0.000
  0.014  0.001  0.275  0.377  0.333
  0.007  0.008  0.073  0.579  0.333
  0.909  0.068  0.001  0.022  0.000
  0.001  0.014  0.630  0.022  0.333
    occupations:
  0.986  0.001  0.001 -0.000  0.002
  0.001  1.000  0.000  0.001 -0.000
  0.001  0.000  1.000 -0.001 -0.000
 -0.000  0.001 -0.001  0.986 -0.000
  0.002 -0.000 -0.000 -0.000  1.000
   spin  2
    eigenvalues: 
  0.330  0.330  0.435  0.435  0.436
    eigenvectors:
  0.222  0.640  0.115  0.023  0.000
  0.092  0.000  0.006  0.568  0.333
  0.022  0.070  0.377  0.197  0.333
  0.640  0.222  0.023  0.115  0.000
  0.024  0.069  0.479  0.096  0.333
    occupations:
  0.345 -0.015 -0.015 -0.000 -0.030
 -0.015  0.426  0.005 -0.026 -0.005
 -0.015  0.005  0.426  0.026 -0.005
 -0.000 -0.026  0.026  0.345 -0.000
 -0.030 -0.005 -0.005 -0.000  0.426
atomic mag. moment =     3.004117
atom    4   Tr[ns(na)] (up, down, total) =   1.96680  4.97125  6.93805
   spin  1
    eigenvalues: 
  0.330  0.330  0.435  0.435  0.436
    eigenvectors:
  0.294  0.567  0.118  0.020  0.000
  0.091  0.001  0.010  0.565  0.333
  0.016  0.077  0.362  0.212  0.333
  0.567  0.294  0.020  0.118  0.000
  0.032  0.061  0.490  0.085  0.333
    occupations:
  0.345 -0.015 -0.015 -0.000 -0.030
 -0.015  0.426  0.005 -0.026 -0.005
 -0.015  0.005  0.426  0.026 -0.005
 -0.000 -0.026  0.026  0.345 -0.000
 -0.030 -0.005 -0.005 -0.000  0.426
   spin  2
    eigenvalues: 
  0.986  0.986  1.000  1.000  1.000
    eigenvectors:
  0.063  0.914  0.022  0.001  0.000
  0.014  0.001  0.280  0.371  0.333
  0.008  0.007  0.069  0.582  0.333
  0.914  0.063  0.001  0.022  0.000
  0.001  0.014  0.628  0.024  0.333
    occupations:
  0.986  0.001  0.001 -0.000  0.002
  0.001  1.000  0.000  0.001 -0.000
  0.001  0.000  1.000 -0.001 -0.000
 -0.000  0.001 -0.001  0.986 -0.000
  0.002 -0.000 -0.000 -0.000  1.000
atomic mag. moment =    -3.004455
N of occupied +U levels =   13.876437
 --- exit write_ns ---

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


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

    -8.9514  -7.7447   2.7541   5.1259   5.1259   7.5787   7.6015   7.6015
     7.7676   7.7676   8.0667   8.9339   8.9339  11.0562  11.0562  11.2573
    11.5027  12.8912  12.8912  15.3701

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

    -7.7689  -7.7495   3.6511   3.9142   4.7733   5.3292   5.3826   6.0717
     7.7193   8.2344   8.6420   9.6355   9.8370  10.4290  11.6982  11.8233
    12.5997  12.6273  17.2951  17.6037

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

    -7.7601  -7.7485   2.7900   4.0533   5.1676   5.1899   6.4340   6.4462
     7.1534   8.2228   8.5534   9.3790   9.6025  10.7250  11.7085  11.8171
    13.0232  13.0931  15.3289  16.7005

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

    -8.4128  -8.3788   4.4380   4.8308   5.5325   5.5325   6.5051   6.5051
     7.8383   7.8383   8.3014   9.9291   9.9291  10.9597  10.9722  10.9722
    12.4940  12.4940  13.9947  14.2643

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


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

    -8.9516  -7.7449   2.7541   5.1259   5.1259   7.5786   7.6013   7.6013
     7.7682   7.7682   8.0672   8.9343   8.9343  11.0562  11.0562  11.2570
    11.5026  12.8910  12.8910  15.3701

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

    -7.7690  -7.7497   3.6510   3.9141   4.7734   5.3291   5.3827   6.0715
     7.7199   8.2350   8.6425   9.6360   9.8375  10.4289  11.6981  11.8230
    12.5994  12.6269  17.2951  17.6035

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

    -7.7602  -7.7486   2.7899   4.0532   5.1677   5.1900   6.4338   6.4460
     7.1539   8.2234   8.5539   9.3794   9.6029  10.7250  11.7084  11.8168
    13.0229  13.0929  15.3289  16.7006

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

    -8.4130  -8.3789   4.4379   4.8308   5.5326   5.5326   6.5050   6.5050
     7.8390   7.8390   8.3019   9.9294   9.9294  10.9594  10.9721  10.9721
    12.4937  12.4937  13.9943  14.2645

     the Fermi energy is    10.9914 ev

!    total energy              =    -174.82333199 Ry
     Harris-Foulkes estimate   =    -174.82333185 Ry
     estimated scf accuracy    <       0.00000030 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.56270642 Ry
     hartree contribution      =      27.86061545 Ry
     xc contribution           =     -65.73636079 Ry
     ewald contribution        =    -137.50929535 Ry
     Hubbard energy            =       0.00000000 Ry
     smearing contrib. (-TS)   =      -0.00099772 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     7.10 Bohr mag/cell

     convergence has been achieved in  10 iterations

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

     atom    1 type  1   force =     0.00005370    0.00005370    0.00005370
     atom    2 type  1   force =    -0.00005370   -0.00005370   -0.00005370
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000

     Total force =     0.000132     Total SCF correction =     0.000276
     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= -234.39
  -0.00159336   0.00016382   0.00016382       -234.39     24.10     24.10
   0.00016382  -0.00159336   0.00016382         24.10   -234.39     24.10
   0.00016382   0.00016382  -0.00159336         24.10     24.10   -234.39


     Writing output data file feo_af.save

     init_run     :      0.78s CPU      0.90s WALL (       1 calls)
     electrons    :      5.17s CPU      6.20s WALL (       1 calls)
     forces       :      0.25s CPU      0.26s WALL (       1 calls)
     stress       :      0.83s CPU      0.87s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.14s CPU      0.15s WALL (       1 calls)
     potinit      :      0.07s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.09s CPU      3.89s WALL (      10 calls)
     sum_band     :      1.35s CPU      1.50s WALL (      10 calls)
     v_of_rho     :      0.28s CPU      0.30s WALL (      11 calls)
     newd         :      0.43s CPU      0.49s WALL (      11 calls)
     mix_rho      :      0.04s CPU      0.05s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.05s WALL (     272 calls)
     cegterg      :      3.00s CPU      3.81s WALL (      80 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      80 calls)
     addusdens    :      0.71s CPU      0.76s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      2.40s CPU      3.11s WALL (     254 calls)
     s_psi        :      0.22s CPU      0.18s WALL (     342 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     166 calls)
     cdiaghg      :      0.28s CPU      0.30s WALL (     246 calls)

     Called by h_psi:
     h_psi:pot    :      2.33s CPU      3.01s WALL (     254 calls)
     h_psi:calbec :      0.14s CPU      0.19s WALL (     254 calls)
     vloc_psi     :      2.13s CPU      2.69s WALL (     254 calls)
     add_vuspsi   :      0.06s CPU      0.12s WALL (     254 calls)
     vhpsi        :      0.06s CPU      0.10s WALL (     254 calls)

     General routines
     calbec       :      0.46s CPU      0.62s WALL (    2100 calls)
     fft          :      0.19s CPU      0.25s WALL (     187 calls)
     ffts         :      0.02s CPU      0.02s WALL (      42 calls)
     fftw         :      2.29s CPU      2.98s WALL (    9016 calls)
     interpolate  :      0.08s CPU      0.07s WALL (      42 calls)
     davcio       :      0.00s CPU      0.00s WALL (      16 calls)

     Parallel routines
     fft_scatter  :      0.48s CPU      0.90s WALL (    9245 calls)

     Hubbard U routines
     new_ns       :      0.01s CPU      0.01s WALL (      10 calls)
     vhpsi        :      0.06s CPU      0.10s WALL (     254 calls)
     force_hub    :      0.06s CPU      0.06s WALL (       1 calls)
     stres_hub    :      0.38s CPU      0.40s WALL (       1 calls)

     PWSCF        :     7.31s CPU         8.53s WALL


   This run was terminated on:  15:25:42   6Dec2016            

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