
     Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:45:47 

     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.php

     Serial version
     Reading input from /home/giannozz/espresso/PW/tests/lda+U_gamma.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file 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

     gamma-point specific algorithms are used
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1061     539    133                17255     6111     731
     Tot         531     270     67
 
     Generating pointlists ...
     new r_m :   0.1879 (alat units)  1.5389 (a.u.) for type    1
     new r_m :   0.1879 (alat units)  1.5389 (a.u.) for type    2
     new r_m :   0.1879 (alat units)  1.5389 (a.u.) for type    3


     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-08
     mixing beta               =       0.2000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     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/giannozz/espresso/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/giannozz/espresso/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/giannozz/espresso/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



      6 Sym. Ops. (no 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) = (   0.0500000   0.0500000   0.0500000  )
         4           Fe2 tau(   4) = (   0.9500000   0.9500000   0.9500000  )

     number of k points=     2  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
        k(    2) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:     8628 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:     3056 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.11 Mb     (     366,   20)
        Atomic wavefunctions            0.11 Mb     (     366,   20)
        NL pseudopotentials             0.29 Mb     (     366,   52)
        Each V/rho on FFT grid          3.81 Mb     (  125000,   2)
        Each G-vector array             0.07 Mb     (    8628)
        G-vector shells                 0.00 Mb     (     342)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.22 Mb     (     366,   80)
        Each subspace H/S matrix        0.05 Mb     (      80,   80)
        Each <psi_i|beta_j> matrix      0.01 Mb     (      52,   20)
        Arrays for rho mixing          15.26 Mb     (  125000,    8)

     Check: negative/imaginary core charge=   -0.000004    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 =  12.0000000
 --- 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        3.9 secs

     per-process dynamical memory:    31.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0
 --- 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) =   4.86126  0.64470  5.50597
   spin  1
    eigenvalues: 
  0.898  0.898  0.974  0.974  1.117
    eigenvectors:
  0.231  0.313  0.073  0.383  0.000
  0.033  0.270  0.358  0.005  0.333
  0.293  0.010  0.128  0.235  0.333
  0.313  0.231  0.383  0.073  0.000
  0.129  0.175  0.058  0.305  0.333
    occupations:
  0.933  0.016  0.016  0.000  0.031
  0.016  0.999  0.059  0.027 -0.059
  0.016  0.059  0.999 -0.027 -0.059
  0.000  0.027 -0.027  0.933  0.000
  0.031 -0.059 -0.059  0.000  0.999
   spin  2
    eigenvalues: 
  0.061  0.061  0.171  0.176  0.176
    eigenvectors:
  0.038  0.156  0.000  0.007  0.798
  0.165  0.373  0.333  0.107  0.022
  0.535  0.002  0.333  0.086  0.044
  0.156  0.038  0.000  0.798  0.007
  0.106  0.431  0.333  0.001  0.128
    occupations:
  0.154  0.019  0.019  0.000  0.037
  0.019  0.112  0.029  0.032 -0.029
  0.019  0.029  0.112 -0.032 -0.029
  0.000  0.032 -0.032  0.154  0.000
  0.037 -0.029 -0.029  0.000  0.112
atomic mag. moment =     4.216558
atom    4   Tr[ns(na)] (up, down, total) =   0.64469  4.86160  5.50629
   spin  1
    eigenvalues: 
  0.060  0.060  0.171  0.176  0.176
    eigenvectors:
  0.074  0.121  0.000  0.000  0.806
  0.075  0.462  0.333  0.097  0.032
  0.527  0.010  0.333  0.097  0.032
  0.121  0.074  0.000  0.806  0.000
  0.204  0.334  0.333  0.000  0.129
    occupations:
  0.154  0.019  0.019  0.000  0.037
  0.019  0.112  0.029  0.032 -0.029
  0.019  0.029  0.112 -0.032 -0.029
  0.000  0.032 -0.032  0.154  0.000
  0.037 -0.029 -0.029  0.000  0.112
   spin  2
    eigenvalues: 
  0.898  0.898  0.974  0.974  1.117
    eigenvectors:
  0.257  0.287  0.052  0.404  0.000
  0.025  0.279  0.351  0.012  0.333
  0.288  0.016  0.152  0.211  0.333
  0.287  0.257  0.404  0.052  0.000
  0.144  0.161  0.041  0.321  0.333
    occupations:
  0.933  0.016  0.016  0.000  0.031
  0.016  0.999  0.059  0.027 -0.059
  0.016  0.059  0.999 -0.027 -0.059
  0.000  0.027 -0.027  0.933  0.000
  0.031 -0.059 -0.059  0.000  0.999
atomic mag. moment =    -4.216908
N of occupied +U levels =  11.0122596
 --- exit write_ns ---
 Modify starting ns matrices according to input values 
 --- 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) =   4.86126  1.47359  6.33485
   spin  1
    eigenvalues: 
  0.898  0.898  0.974  0.974  1.117
    eigenvectors:
  0.229  0.315  0.052  0.403  0.000
  0.034  0.270  0.352  0.011  0.333
  0.294  0.010  0.151  0.212  0.333
  0.315  0.229  0.403  0.052  0.000
  0.128  0.176  0.042  0.321  0.333
    occupations:
  0.933  0.016  0.016  0.000  0.031
  0.016  0.999  0.059  0.027 -0.059
  0.016  0.059  0.999 -0.027 -0.059
  0.000  0.027 -0.027  0.933  0.000
  0.031 -0.059 -0.059  0.000  0.999
   spin  2
    eigenvalues: 
  0.061  0.061  0.176  0.176  1.000
    eigenvectors:
  0.097  0.097  0.039  0.767  0.000
  0.036  0.501  0.118  0.011  0.333
  0.502  0.036  0.070  0.059  0.333
  0.097  0.097  0.767  0.039  0.000
  0.268  0.269  0.006  0.123  0.333
    occupations:
  0.154  0.019  0.019  0.000  0.037
  0.019  0.389  0.306  0.032 -0.306
  0.019  0.306  0.389 -0.032 -0.306
  0.000  0.032 -0.032  0.154  0.000
  0.037 -0.306 -0.306  0.000  0.389
atomic mag. moment =     3.387675
atom    4   Tr[ns(na)] (up, down, total) =   1.47372  4.86160  6.33532
   spin  1
    eigenvalues: 
  0.060  0.060  0.176  0.176  1.000
    eigenvectors:
  0.123  0.071  0.001  0.804  0.000
  0.008  0.529  0.092  0.037  0.333
  0.457  0.081  0.102  0.028  0.333
  0.071  0.123  0.804  0.001  0.000
  0.341  0.196  0.000  0.129  0.333
    occupations:
  0.154  0.019  0.019  0.000  0.037
  0.019  0.389  0.306  0.032 -0.306
  0.019  0.306  0.389 -0.032 -0.306
  0.000  0.032 -0.032  0.154  0.000
  0.037 -0.306 -0.306  0.000  0.389
   spin  2
    eigenvalues: 
  0.898  0.898  0.974  0.974  1.117
    eigenvectors:
  0.292  0.252  0.015  0.441  0.000
  0.015  0.289  0.322  0.041  0.333
  0.278  0.026  0.210  0.152  0.333
  0.252  0.292  0.441  0.015  0.000
  0.163  0.141  0.012  0.351  0.333
    occupations:
  0.933  0.016  0.016  0.000  0.031
  0.016  0.999  0.059  0.027 -0.059
  0.016  0.059  0.999 -0.027 -0.059
  0.000  0.027 -0.027  0.933  0.000
  0.031 -0.059 -0.059  0.000  0.999
atomic mag. moment =    -3.387877
N of occupied +U levels =  12.6701733
 --- exit write_ns ---
 
     Magnetic moment per site:
     atom:    1    charge:    5.2399    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.4696    magn:   -0.0002    constr:    0.0000
     atom:    3    charge:    5.3963    magn:    2.9430    constr:    0.0000
     atom:    4    charge:    5.3963    magn:   -2.9429    constr:    0.0000

     total cpu time spent up to now is        4.2 secs

     total energy              =    -173.70518303 Ry
     Harris-Foulkes estimate   =    -174.83947410 Ry
     estimated scf accuracy    <       4.24278346 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     8.99 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.2754    magn:   -0.0001    constr:    0.0000
     atom:    2    charge:    5.5421    magn:   -0.0003    constr:    0.0000
     atom:    3    charge:    5.3914    magn:    2.9309    constr:    0.0000
     atom:    4    charge:    5.3912    magn:   -2.9307    constr:    0.0000

     total cpu time spent up to now is        4.5 secs

     total energy              =    -173.99179129 Ry
     Harris-Foulkes estimate   =    -174.00229843 Ry
     estimated scf accuracy    <       0.24671231 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.68 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  8.81E-04,  avg # of iterations =  4.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.2902    magn:    0.0002    constr:    0.0000
     atom:    2    charge:    5.6193    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4431    magn:    2.8669    constr:    0.0000
     atom:    4    charge:    5.4419    magn:   -2.8676    constr:    0.0000

     total cpu time spent up to now is        4.9 secs

     total energy              =    -174.02350906 Ry
     Harris-Foulkes estimate   =    -174.01727447 Ry
     estimated scf accuracy    <       0.15185313 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.48 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  5.42E-04,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3034    magn:    0.0002    constr:    0.0000
     atom:    2    charge:    5.6195    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4441    magn:    2.8602    constr:    0.0000
     atom:    4    charge:    5.4433    magn:   -2.8608    constr:    0.0000

     total cpu time spent up to now is        5.3 secs

     total energy              =    -174.03885381 Ry
     Harris-Foulkes estimate   =    -174.04164288 Ry
     estimated scf accuracy    <       0.09509439 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.39 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  3.40E-04,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3603    magn:   -0.0001    constr:    0.0000
     atom:    2    charge:    5.6268    magn:   -0.0003    constr:    0.0000
     atom:    3    charge:    5.4623    magn:    2.7846    constr:    0.0000
     atom:    4    charge:    5.4627    magn:   -2.7848    constr:    0.0000

     total cpu time spent up to now is        5.6 secs

     total energy              =    -174.03789035 Ry
     Harris-Foulkes estimate   =    -174.03970793 Ry
     estimated scf accuracy    <       0.06226077 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.35 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3401    magn:   -0.0002    constr:    0.0000
     atom:    2    charge:    5.6276    magn:   -0.0004    constr:    0.0000
     atom:    3    charge:    5.4709    magn:    2.7417    constr:    0.0000
     atom:    4    charge:    5.4720    magn:   -2.7418    constr:    0.0000

     total cpu time spent up to now is        5.9 secs

     total energy              =    -174.04704628 Ry
     Harris-Foulkes estimate   =    -174.05328745 Ry
     estimated scf accuracy    <       0.06613847 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.05 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3353    magn:    0.0003    constr:    0.0000
     atom:    2    charge:    5.6168    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4700    magn:    2.6827    constr:    0.0000
     atom:    4    charge:    5.4687    magn:   -2.6832    constr:    0.0000

     total cpu time spent up to now is        6.3 secs

     total energy              =    -174.05335318 Ry
     Harris-Foulkes estimate   =    -174.05247190 Ry
     estimated scf accuracy    <       0.00355784 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     6.09 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.27E-05,  avg # of iterations =  3.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3311    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    5.6127    magn:   -0.0003    constr:    0.0000
     atom:    3    charge:    5.4709    magn:    2.6620    constr:    0.0000
     atom:    4    charge:    5.4711    magn:   -2.6620    constr:    0.0000

     total cpu time spent up to now is        6.6 secs

     total energy              =    -174.05435054 Ry
     Harris-Foulkes estimate   =    -174.05410967 Ry
     estimated scf accuracy    <       0.00201606 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.99 Bohr mag/cell

     iteration #  9     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  7.20E-06,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3236    magn:    0.0004    constr:    0.0000
     atom:    2    charge:    5.6042    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4795    magn:    2.6050    constr:    0.0000
     atom:    4    charge:    5.4786    magn:   -2.6052    constr:    0.0000

     total cpu time spent up to now is        7.0 secs

     total energy              =    -174.05481275 Ry
     Harris-Foulkes estimate   =    -174.05443187 Ry
     estimated scf accuracy    <       0.00095281 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.98 Bohr mag/cell

     iteration # 10     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  3.40E-06,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3283    magn:    0.0002    constr:    0.0000
     atom:    2    charge:    5.6038    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4800    magn:    2.5920    constr:    0.0000
     atom:    4    charge:    5.4802    magn:   -2.5920    constr:    0.0000

     total cpu time spent up to now is        7.3 secs

     total energy              =    -174.05497264 Ry
     Harris-Foulkes estimate   =    -174.05516389 Ry
     estimated scf accuracy    <       0.00112475 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.94 Bohr mag/cell

     iteration # 11     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  3.40E-06,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3271    magn:    0.0002    constr:    0.0000
     atom:    2    charge:    5.6018    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4826    magn:    2.5659    constr:    0.0000
     atom:    4    charge:    5.4826    magn:   -2.5660    constr:    0.0000

     total cpu time spent up to now is        7.7 secs

     total energy              =    -174.05516660 Ry
     Harris-Foulkes estimate   =    -174.05514695 Ry
     estimated scf accuracy    <       0.00017605 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.90 Bohr mag/cell

     iteration # 12     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  6.29E-07,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3258    magn:    0.0002    constr:    0.0000
     atom:    2    charge:    5.6011    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.4817    magn:    2.5622    constr:    0.0000
     atom:    4    charge:    5.4817    magn:   -2.5624    constr:    0.0000

     total cpu time spent up to now is        8.0 secs

     total energy              =    -174.05522307 Ry
     Harris-Foulkes estimate   =    -174.05522389 Ry
     estimated scf accuracy    <       0.00005899 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     iteration # 13     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  2.11E-07,  avg # of iterations =  2.5
 
     Magnetic moment per site:
     atom:    1    charge:    5.3261    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.6008    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4822    magn:    2.5580    constr:    0.0000
     atom:    4    charge:    5.4822    magn:   -2.5581    constr:    0.0000

     total cpu time spent up to now is        8.4 secs

     total energy              =    -174.05523553 Ry
     Harris-Foulkes estimate   =    -174.05523442 Ry
     estimated scf accuracy    <       0.00000512 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     iteration # 14     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.83E-08,  avg # of iterations =  4.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3260    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.6008    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4821    magn:    2.5578    constr:    0.0000
     atom:    4    charge:    5.4821    magn:   -2.5580    constr:    0.0000

     total cpu time spent up to now is        8.8 secs

     total energy              =    -174.05524091 Ry
     Harris-Foulkes estimate   =    -174.05523998 Ry
     estimated scf accuracy    <       0.00000515 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.86 Bohr mag/cell

     iteration # 15     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.83E-08,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3260    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.6009    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4818    magn:    2.5575    constr:    0.0000
     atom:    4    charge:    5.4818    magn:   -2.5576    constr:    0.0000

     total cpu time spent up to now is        9.1 secs

     total energy              =    -174.05524221 Ry
     Harris-Foulkes estimate   =    -174.05524109 Ry
     estimated scf accuracy    <       0.00000162 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.86 Bohr mag/cell

     iteration # 16     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  5.78E-09,  avg # of iterations =  1.5
 
     Magnetic moment per site:
     atom:    1    charge:    5.3261    magn:    0.0001    constr:    0.0000
     atom:    2    charge:    5.6009    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4818    magn:    2.5576    constr:    0.0000
     atom:    4    charge:    5.4818    magn:   -2.5576    constr:    0.0000

     total cpu time spent up to now is        9.5 secs

     total energy              =    -174.05524316 Ry
     Harris-Foulkes estimate   =    -174.05524272 Ry
     estimated scf accuracy    <       0.00000014 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     iteration # 17     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  5.12E-10,  avg # of iterations =  4.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3261    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    5.6009    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4819    magn:    2.5579    constr:    0.0000
     atom:    4    charge:    5.4818    magn:   -2.5579    constr:    0.0000

     total cpu time spent up to now is        9.8 secs

     total energy              =    -174.05524348 Ry
     Harris-Foulkes estimate   =    -174.05524319 Ry
     estimated scf accuracy    <       0.00000009 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     iteration # 18     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  3.16E-10,  avg # of iterations =  1.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.3261    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    5.6009    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4819    magn:    2.5579    constr:    0.0000
     atom:    4    charge:    5.4819    magn:   -2.5579    constr:    0.0000

     total cpu time spent up to now is       10.2 secs

     total energy              =    -174.05524367 Ry
     Harris-Foulkes estimate   =    -174.05524350 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     iteration # 19     ecut=    30.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  1.5
 
     Magnetic moment per site:
     atom:    1    charge:    5.3260    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    5.6009    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.4819    magn:    2.5580    constr:    0.0000
     atom:    4    charge:    5.4819    magn:   -2.5580    constr:    0.0000

     total cpu time spent up to now is       10.5 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) =   4.83799  2.23783  7.07582
   spin  1
    eigenvalues: 
  0.902  0.902  0.960  0.960  1.114
    eigenvectors:
  0.297  0.509  0.046  0.148  0.000
  0.019  0.110  0.538  0.000  0.333
  0.127  0.002  0.142  0.396  0.333
  0.509  0.297  0.148  0.046  0.000
  0.048  0.081  0.127  0.410  0.333
    occupations:
  0.913  0.009  0.009  0.000  0.019
  0.009  1.004  0.055  0.016 -0.055
  0.009  0.055  1.004 -0.016 -0.055
  0.000  0.016 -0.016  0.913  0.000
  0.019 -0.055 -0.055  0.000  1.004
   spin  2
    eigenvalues: 
  0.039  0.039  0.527  0.527  1.107
    eigenvectors:
  0.160  0.086  0.015  0.739  0.000
  0.421  0.082  0.141  0.023  0.333
  0.006  0.497  0.101  0.063  0.333
  0.086  0.160  0.739  0.015  0.000
  0.328  0.175  0.003  0.160  0.333
    occupations:
  0.407  0.086  0.086  0.000  0.172
  0.086  0.475  0.316  0.149 -0.316
  0.086  0.316  0.475 -0.149 -0.316
  0.000  0.149 -0.149  0.407  0.000
  0.172 -0.316 -0.316  0.000  0.475
atomic mag. moment =     2.600163
atom    4   Tr[ns(na)] (up, down, total) =   2.23782  4.83799  7.07581
   spin  1
    eigenvalues: 
  0.039  0.039  0.527  0.527  1.107
    eigenvectors:
  0.030  0.216  0.001  0.753  0.000
  0.205  0.297  0.128  0.036  0.333
  0.489  0.014  0.118  0.046  0.333
  0.216  0.030  0.753  0.001  0.000
  0.060  0.442  0.000  0.164  0.333
    occupations:
  0.407  0.086  0.086  0.000  0.172
  0.086  0.475  0.316  0.149 -0.316
  0.086  0.316  0.475 -0.149 -0.316
  0.000  0.149 -0.149  0.407  0.000
  0.172 -0.316 -0.316  0.000  0.475
   spin  2
    eigenvalues: 
  0.902  0.902  0.960  0.960  1.114
    eigenvectors:
  0.264  0.543  0.047  0.147  0.000
  0.023  0.106  0.538  0.000  0.333
  0.128  0.001  0.139  0.399  0.333
  0.543  0.264  0.147  0.047  0.000
  0.042  0.087  0.130  0.408  0.333
    occupations:
  0.913  0.009  0.009  0.000  0.019
  0.009  1.004  0.055  0.016 -0.055
  0.009  0.055  1.004 -0.016 -0.055
  0.000  0.016 -0.016  0.913  0.000
  0.019 -0.055 -0.055  0.000  1.004
atomic mag. moment =    -2.600169
N of occupied +U levels =  14.1516299
 --- exit write_ns ---

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


          k = 0.0000 0.0000 0.0000 (   366 PWs)   bands (ev):

   -10.6713  -5.8141   0.3554   2.0521   2.0521   5.6327   5.6327   7.3006
     7.9538   7.9538   8.2362   9.4792   9.9521   9.9521  11.1194  12.1191
    12.1191  13.2994  13.2994  16.0335

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


          k = 0.0000 0.0000 0.0000 (   366 PWs)   bands (ev):

   -10.6713  -5.8141   0.3554   2.0521   2.0521   5.6327   5.6327   7.3006
     7.9538   7.9538   8.2362   9.4792   9.9522   9.9522  11.1194  12.1191
    12.1191  13.2994  13.2994  16.0335

     the Fermi energy is    10.5559 ev

!    total energy              =    -174.05524397 Ry
     Harris-Foulkes estimate   =    -174.05524369 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.66409389 Ry
     hartree contribution      =      34.43211405 Ry
     xc contribution           =     -66.09039495 Ry
     ewald contribution        =    -130.91621185 Ry
     Hubbard energy            =       0.18366180 Ry
     smearing contrib. (-TS)   =      -0.00031913 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     5.87 Bohr mag/cell

     convergence has been achieved in  19 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000400    0.00000400    0.00000400
     atom    2 type  1   force =     0.00001159    0.00001159    0.00001159
     atom    3 type  2   force =    -0.16094218   -0.16094218   -0.16094218
     atom    4 type  3   force =     0.16092659    0.16092659    0.16092659

     Total force =     0.394207     Total SCF correction =     0.000218


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -47.17
  -0.00032065   0.00026701   0.00026701        -47.17     39.28     39.28
   0.00026701  -0.00032065   0.00026701         39.28    -47.17     39.28
   0.00026701   0.00026701  -0.00032065         39.28     39.28    -47.17


     Writing output data file pwscf.save
 
     init_run     :      3.75s CPU      3.77s WALL (       1 calls)
     electrons    :      6.67s CPU      6.68s WALL (       1 calls)
     forces       :      0.27s CPU      0.27s WALL (       1 calls)
     stress       :      1.09s CPU      1.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.09s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.17s CPU      1.17s WALL (      19 calls)
     sum_band     :      2.63s CPU      2.64s WALL (      19 calls)
     v_of_rho     :      0.87s CPU      0.87s WALL (      20 calls)
     newd         :      1.46s CPU      1.46s WALL (      20 calls)
     mix_rho      :      0.27s CPU      0.28s WALL (      19 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.06s WALL (     104 calls)
     regterg      :      1.10s CPU      1.09s WALL (      38 calls)

     Called by *egterg:
     h_psi        :      0.95s CPU      0.92s WALL (     117 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     139 calls)
     g_psi        :      0.02s CPU      0.01s WALL (      77 calls)
     rdiaghg      :      0.06s CPU      0.08s WALL (     115 calls)

     Called by h_psi:
     add_vuspsi   :      0.02s CPU      0.02s WALL (     117 calls)
     vhpsi        :      0.02s CPU      0.02s WALL (     117 calls)

     General routines
     calbec       :      0.08s CPU      0.06s WALL (     452 calls)
     fft          :      0.76s CPU      0.74s WALL (     340 calls)
     ffts         :      0.05s CPU      0.06s WALL (      78 calls)
     fftw         :      0.71s CPU      0.75s WALL (    2102 calls)
     interpolate  :      0.33s CPU      0.34s WALL (      78 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
 
     Hubbard U routines
     new_ns       :      0.00s CPU      0.01s WALL (      19 calls)
     vhpsi        :      0.02s CPU      0.02s WALL (     117 calls)
     force_hub    :      0.01s CPU      0.01s WALL (       1 calls)
     stres_hub    :      0.10s CPU      0.11s WALL (       1 calls)
 
     PWSCF        :    11.91s CPU        11.95s WALL

 
   This run was terminated on:  12:45:59  21Apr2013            

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