
     Program PWSCF v.6.5 starts on 27Apr2020 at 13:47:19 

     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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from lda+U_background_one_channel.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
     Message from routine volume:
     axis vectors are left-handed
               file Fe.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
               file Fe.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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=           18
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PZ NOGX NOGC
                           (   1   1   0   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 Fe read from file:
     /home/giannozz/q-e-mio/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
     MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
     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. # 2 for Fe read from file:
     /home/giannozz/q-e-mio/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
     MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
     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 O  read from file:
     /home/giannozz/q-e-mio/test-suite/..//pseudo/O.pz-rrkjus.UPF
     MD5 check sum: b574877712b4ae31214c077877edcb7d
     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 


     atomic species   valence    mass     pseudopotential
        Fe1            8.00     1.00000     Fe( 1.00)
        Fe2            8.00     1.00000     Fe( 1.00)
        O              6.00     1.00000     O ( 1.00)

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


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Fe1            2     5.0000   0.0000   0.0000   0.0000
        Fe2            2     5.0000   0.0000   0.0000   0.0000



     12 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=     4  Gaussian 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 >      87.55 MB

     Check: negative core charge=   -0.000003
     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

     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( 1)     =  5.00000000
U_back( 1)     =  2.00000000
U( 2)     =  5.00000000
U_back( 2)     =  2.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.00000  3.00000  6.00000
   spin  1
    eigenvalues: 
  0.600  0.600  0.600  0.600  0.600
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.600  0.000  0.000  0.000  0.000
  0.000  0.600  0.000  0.000  0.000
  0.000  0.000  0.600  0.000  0.000
  0.000  0.000  0.000  0.600  0.000
  0.000  0.000  0.000  0.000  0.600
   spin  2
    eigenvalues: 
  0.600  0.600  0.600  0.600  0.600
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.600  0.000  0.000  0.000  0.000
  0.000  0.600  0.000  0.000  0.000
  0.000  0.000  0.600  0.000  0.000
  0.000  0.000  0.000  0.600  0.000
  0.000  0.000  0.000  0.000  0.600
atomic mag. moment =   0.00000
atom    1   Tr[ns(na)] (up, down, total) =   1.00000  1.00000  2.00000
   spin  1
    eigenvalues: 
  1.000
    eigenvectors:
  1.000
    occupations:
  1.000
   spin  2
    eigenvalues: 
  1.000
    eigenvectors:
  1.000
    occupations:
  1.000
atomic mag. moment =   0.00000
atom    2   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 =   4.00000
atom    2   Tr[ns(na)] (up, down, total) =   1.00000  1.00000  2.00000
   spin  1
    eigenvalues: 
  1.000
    eigenvectors:
  1.000
    occupations:
  1.000
   spin  2
    eigenvalues: 
  1.000
    eigenvectors:
  1.000
    occupations:
  1.000
atomic mag. moment =   0.00000
N of occupied +U levels =   16.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfcs are   20 randomized atomic wfcs

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  5.00000000
U_back( 1)     =  2.00000000
U( 2)     =  5.00000000
U_back( 2)     =  2.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.53271  3.89292  7.42563
   spin  1
    eigenvalues: 
  0.381  0.381  0.907  0.932  0.932
    eigenvectors:
  0.055  0.945  0.000  0.000  0.000
  0.000  0.000  0.333  0.345  0.322
  0.000  0.000  0.333  0.039  0.628
  0.945  0.055  0.000  0.000  0.000
  0.000  0.000  0.333  0.616  0.051
    occupations:
  0.381  0.002  0.002  0.000  0.004
  0.002  0.924 -0.008  0.003  0.008
  0.002 -0.008  0.924 -0.003  0.008
  0.000  0.003 -0.003  0.381  0.000
  0.004  0.008  0.008  0.000  0.924
   spin  2
    eigenvalues: 
  0.480  0.480  0.971  0.981  0.981
    eigenvectors:
  0.118  0.880  0.000  0.002  0.000
  0.001  0.001  0.333  0.241  0.424
  0.002  0.000  0.333  0.102  0.564
  0.880  0.118  0.000  0.000  0.002
  0.000  0.001  0.333  0.655  0.010
    occupations:
  0.481 -0.010 -0.010  0.000 -0.020
 -0.010  0.977 -0.003 -0.017  0.003
 -0.010 -0.003  0.977  0.017  0.003
  0.000 -0.017  0.017  0.481  0.000
 -0.020  0.003  0.003  0.000  0.977
atomic mag. moment =  -0.36021
atom    1   Tr[ns(na)] (up, down, total) =   0.91676  0.97576  1.89251
   spin  1
    eigenvalues: 
  0.917
    eigenvectors:
  1.000
    occupations:
  0.917
   spin  2
    eigenvalues: 
  0.976
    eigenvectors:
  1.000
    occupations:
  0.976
atomic mag. moment =  -0.05900
atom    2   Tr[ns(na)] (up, down, total) =   4.96617  0.45817  5.42434
   spin  1
    eigenvalues: 
  0.979  0.979  1.003  1.003  1.004
    eigenvectors:
  0.147  0.847  0.004  0.003  0.000
  0.002  0.003  0.565  0.097  0.333
  0.005  0.000  0.011  0.651  0.333
  0.847  0.147  0.003  0.004  0.000
  0.001  0.004  0.417  0.245  0.333
    occupations:
  0.979  0.001  0.001  0.000  0.002
  0.001  1.003  0.001  0.001 -0.001
  0.001  0.001  1.003 -0.001 -0.001
  0.000  0.001 -0.001  0.979  0.000
  0.002 -0.001 -0.001  0.000  1.003
   spin  2
    eigenvalues: 
  0.067  0.069  0.069  0.126  0.126
    eigenvectors:
  0.000  0.000  0.000  0.067  0.932
  0.333  0.478  0.188  0.000  0.000
  0.333  0.001  0.665  0.000  0.000
  0.000  0.000  0.000  0.932  0.067
  0.333  0.520  0.146  0.000  0.000
    occupations:
  0.126  0.001  0.001  0.000  0.001
  0.001  0.068  0.000  0.001  0.000
  0.001  0.000  0.068 -0.001  0.000
  0.000  0.001 -0.001  0.126  0.000
  0.001  0.000  0.000  0.000  0.068
atomic mag. moment =   4.50800
atom    2   Tr[ns(na)] (up, down, total) =   0.92634  0.96177  1.88811
   spin  1
    eigenvalues: 
  0.926
    eigenvectors:
  1.000
    occupations:
  0.926
   spin  2
    eigenvalues: 
  0.962
    eigenvectors:
  1.000
    occupations:
  0.962
atomic mag. moment =  -0.03543
N of occupied +U levels =   16.630592
 --- exit write_ns ---

     total cpu time spent up to now is        1.8 secs

     total energy              =    -173.52076978 Ry
     estimated scf accuracy    <       2.38118051 Ry

     total magnetization       =     3.78 Bohr mag/cell
     absolute magnetization    =     6.22 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.50E-03,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.4 secs

     total energy              =    -172.54338907 Ry
     estimated scf accuracy    <      18.33483789 Ry

     total magnetization       =    -0.04 Bohr mag/cell
     absolute magnetization    =     1.86 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.50E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.0 secs

     total energy              =    -174.07103515 Ry
     estimated scf accuracy    <       2.15307100 Ry

     total magnetization       =     3.84 Bohr mag/cell
     absolute magnetization    =     6.10 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.69E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.6 secs

     total energy              =    -174.12279730 Ry
     estimated scf accuracy    <       0.81138359 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     5.64 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  1.2

     total cpu time spent up to now is        4.2 secs

     total energy              =    -174.22035066 Ry
     estimated scf accuracy    <       0.08329738 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.48 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.97E-04,  avg # of iterations =  1.6

     total cpu time spent up to now is        4.8 secs

     total energy              =    -174.25574373 Ry
     estimated scf accuracy    <       0.05318747 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.34 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.90E-04,  avg # of iterations =  2.1

     total cpu time spent up to now is        5.4 secs

     total energy              =    -174.26759213 Ry
     estimated scf accuracy    <       0.03275928 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.25 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.17E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.9 secs

     total energy              =    -174.26918999 Ry
     estimated scf accuracy    <       0.01998806 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.25 Bohr mag/cell

     iteration #  9     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.14E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.5 secs

     total energy              =    -174.26381905 Ry
     estimated scf accuracy    <       0.01989770 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.25 Bohr mag/cell

     iteration # 10     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.11E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.1 secs

     total energy              =    -174.26515401 Ry
     estimated scf accuracy    <       0.02177916 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.25 Bohr mag/cell

     iteration # 11     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.11E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.7 secs

     total energy              =    -174.26715501 Ry
     estimated scf accuracy    <       0.00672302 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 12     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.40E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        8.3 secs

     total energy              =    -174.26775773 Ry
     estimated scf accuracy    <       0.00069781 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 13     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is        8.9 secs

     total energy              =    -174.26753309 Ry
     estimated scf accuracy    <       0.00111392 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 14     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  1.4

     total cpu time spent up to now is        9.5 secs

     total energy              =    -174.26809209 Ry
     estimated scf accuracy    <       0.00027019 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 15     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.65E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is       10.0 secs

     total energy              =    -174.26815973 Ry
     estimated scf accuracy    <       0.00002394 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 16     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.55E-08,  avg # of iterations =  2.9

     total cpu time spent up to now is       10.7 secs

     total energy              =    -174.26817354 Ry
     estimated scf accuracy    <       0.00001210 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 17     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.32E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is       11.2 secs

     total energy              =    -174.26818293 Ry
     estimated scf accuracy    <       0.00000910 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 18     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.25E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       11.9 secs

     total energy              =    -174.26817490 Ry
     estimated scf accuracy    <       0.00000934 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 19     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.25E-08,  avg # of iterations =  1.2

     total cpu time spent up to now is       12.4 secs

     total energy              =    -174.26817552 Ry
     estimated scf accuracy    <       0.00000882 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 20     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.15E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.0 secs

     total energy              =    -174.26817605 Ry
     estimated scf accuracy    <       0.00000874 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 21     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.6 secs

     total energy              =    -174.26817786 Ry
     estimated scf accuracy    <       0.00000896 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 22     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       14.2 secs

     total energy              =    -174.26816419 Ry
     estimated scf accuracy    <       0.00000883 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.27 Bohr mag/cell

     iteration # 23     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-08,  avg # of iterations =  1.5

     total cpu time spent up to now is       14.7 secs

     total energy              =    -174.26810992 Ry
     estimated scf accuracy    <       0.00000813 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 24     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.90E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is       15.4 secs

     total energy              =    -174.26809860 Ry
     estimated scf accuracy    <       0.00000420 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 25     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  2.9

     total cpu time spent up to now is       16.0 secs

     total energy              =    -174.26812707 Ry
     estimated scf accuracy    <       0.00000159 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 26     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.68E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is       16.6 secs

     total energy              =    -174.26813315 Ry
     estimated scf accuracy    <       0.00000062 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 27     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.23E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is       17.2 secs

     total energy              =    -174.26813493 Ry
     estimated scf accuracy    <       0.00000013 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 28     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.8 secs

     total energy              =    -174.26813497 Ry
     estimated scf accuracy    <       0.00000014 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 29     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-10,  avg # of iterations =  1.5

     total cpu time spent up to now is       18.4 secs

     total energy              =    -174.26813495 Ry
     estimated scf accuracy    <       0.00000019 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 30     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-10,  avg # of iterations =  1.5

     total cpu time spent up to now is       19.0 secs

     total energy              =    -174.26813502 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 31     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.36E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is       19.6 secs

     total energy              =    -174.26813502 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 32     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.06E-11,  avg # of iterations =  2.1

     total cpu time spent up to now is       20.2 secs

     total energy              =    -174.26813503 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 33     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.12E-11,  avg # of iterations =  2.4

     total cpu time spent up to now is       20.8 secs

     total energy              =    -174.26813505 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 34     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.61E-12,  avg # of iterations =  3.9

     total cpu time spent up to now is       21.5 secs

     total energy              =    -174.26813505 Ry
     estimated scf accuracy    <          5.5E-10 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 35     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-12,  avg # of iterations =  2.6

     total cpu time spent up to now is       22.1 secs

     total energy              =    -174.26813505 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     iteration # 36     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.42E-13,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.7445    magn:    0.2213    constr:    0.0000
     atom:    2    charge:    5.5838    magn:    3.5944    constr:    0.0000
     atom:    3    charge:    5.7884    magn:    0.0820    constr:    0.0000
     atom:    4    charge:    5.7884    magn:    0.0820    constr:    0.0000

     total cpu time spent up to now is       22.7 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  5.00000000
U_back( 1)     =  2.00000000
U( 2)     =  5.00000000
U_back( 2)     =  2.00000000
atom    1   Tr[ns(na)] (up, down, total) =   3.71378  3.46063  7.17441
   spin  1
    eigenvalues: 
  0.355  0.355  1.001  1.001  1.003
    eigenvectors:
  0.038  0.961  0.000  0.000  0.000
  0.000  0.000  0.486  0.180  0.333
  0.000  0.000  0.000  0.666  0.333
  0.961  0.038  0.000  0.000  0.000
  0.000  0.000  0.513  0.153  0.333
    occupations:
  0.355  0.005  0.005  0.000  0.010
  0.005  1.001  0.001  0.009 -0.001
  0.005  0.001  1.001 -0.009 -0.001
  0.000  0.009 -0.009  0.355  0.000
  0.010 -0.001 -0.001  0.000  1.001
   spin  2
    eigenvalues: 
  0.247  0.247  0.986  0.986  0.994
    eigenvectors:
  0.077  0.923  0.000  0.000  0.000
  0.000  0.000  0.341  0.326  0.333
  0.000  0.000  0.041  0.625  0.333
  0.923  0.077  0.000  0.000  0.000
  0.000  0.000  0.618  0.048  0.333
    occupations:
  0.248 -0.004 -0.004  0.000 -0.008
 -0.004  0.988  0.003 -0.007 -0.003
 -0.004  0.003  0.988  0.007 -0.003
  0.000 -0.007  0.007  0.248  0.000
 -0.008 -0.003 -0.003  0.000  0.988
atomic mag. moment =   0.25314
atom    1   Tr[ns(na)] (up, down, total) =   0.90432  0.90686  1.81118
   spin  1
    eigenvalues: 
  0.904
    eigenvectors:
  1.000
    occupations:
  0.904
   spin  2
    eigenvalues: 
  0.907
    eigenvectors:
  1.000
    occupations:
  0.907
atomic mag. moment =  -0.00254
atom    2   Tr[ns(na)] (up, down, total) =   4.98874  1.64958  6.63832
   spin  1
    eigenvalues: 
  0.992  0.992  1.001  1.001  1.002
    eigenvectors:
  0.262  0.648  0.036  0.054  0.000
  0.013  0.047  0.591  0.016  0.333
  0.060  0.000  0.076  0.531  0.333
  0.648  0.262  0.054  0.036  0.000
  0.017  0.043  0.244  0.363  0.333
    occupations:
  0.993  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  0.993  0.000
  0.002 -0.001 -0.001  0.000  1.001
   spin  2
    eigenvalues: 
  0.254  0.254  0.376  0.376  0.391
    eigenvectors:
  0.019  0.839  0.094  0.047  0.000
  0.082  0.013  0.005  0.567  0.333
  0.058  0.037  0.473  0.100  0.333
  0.839  0.019  0.047  0.094  0.000
  0.002  0.092  0.381  0.191  0.333
    occupations:
  0.271 -0.017 -0.017  0.000 -0.035
 -0.017  0.369  0.011 -0.030 -0.011
 -0.017  0.011  0.369  0.030 -0.011
  0.000 -0.030  0.030  0.271  0.000
 -0.035 -0.011 -0.011  0.000  0.369
atomic mag. moment =   3.33917
atom    2   Tr[ns(na)] (up, down, total) =   0.93493  0.91929  1.85422
   spin  1
    eigenvalues: 
  0.935
    eigenvectors:
  1.000
    occupations:
  0.935
   spin  2
    eigenvalues: 
  0.919
    eigenvectors:
  1.000
    occupations:
  0.919
atomic mag. moment =   0.01564
N of occupied +U levels =   17.478137
 --- exit write_ns ---

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


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

   -13.4271  -8.0107   0.2564   2.2898   2.2898   3.7678   3.7678   4.6902
     6.9474   6.9474   7.3065   7.3322   7.3322   8.2772   8.2772   8.4775
     9.2152  11.8140

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

    -8.7220  -7.9539   1.3159   2.3378   2.6799   2.8000   4.0740   4.2052
     4.5514   5.6894   5.9467   7.6662   7.7105   8.2320   8.6778   8.9918
    11.5729  11.5835

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

    -8.5762  -8.0163   0.2718   2.5772   2.6176   3.4163   3.8340   4.1992
     5.0979   6.1752   6.1876   7.1114   7.4806   8.2378   8.7521   8.9433
    11.9351  12.0474

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

   -10.1790  -9.8676   1.7395   2.3773   2.3773   3.4705   3.8450   3.8450
     5.8583   5.9753   5.9753   8.0542   8.0542   8.1936   8.5751   8.5751
    11.5186  11.5186

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


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

   -13.1491  -7.8450   1.9510   5.8139   5.8139   7.4740   7.5077   7.5077
     8.0140   8.0140   8.1678   9.5891  10.4140  10.4140  10.6537  10.9935
    10.9935  13.1887

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

    -7.6920  -7.6841   3.0006   3.8012   4.8751   5.4575   5.9657   6.1023
     7.8765   8.9916   9.2305   9.8837  10.9872  11.0353  12.2133  12.2531
    12.3080  12.3182

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

    -7.8479  -7.4803   2.0158   4.0421   5.6985   5.7500   6.3621   6.3808
     6.9731   8.9584   9.1208  10.3449  10.9643  11.0202  11.4130  11.8621
    13.1640  13.1730

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

    -9.8435  -9.7223   3.6515   4.2285   6.3398   6.3398   6.5555   6.5555
     8.2735   8.2735   8.3886  10.2790  10.2790  10.2892  12.1793  12.1793
    12.1956  12.1956

     the Fermi energy is    10.3031 ev

!    total energy              =    -174.26813505 Ry
     estimated scf accuracy    <          7.4E-11 Ry
     smearing contrib. (-TS)   =      -0.00235826 Ry
     internal energy E=F+TS    =    -174.26577679 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =       0.89991641 Ry
     hartree contribution      =      27.39985971 Ry
     xc contribution           =     -65.43822288 Ry
     ewald contribution        =    -137.50929535 Ry
     Hubbard energy            =       0.38196532 Ry

     total magnetization       =     4.25 Bohr mag/cell
     absolute magnetization    =     4.26 Bohr mag/cell

     convergence has been achieved in  36 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.02894511    0.02894511    0.02894511
     atom    4 type  3   force =    -0.02894511   -0.02894511   -0.02894511

     Total force =     0.070901     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=     -264.18
  -0.00179583  -0.00020357  -0.00020357         -264.18      -29.95      -29.95
  -0.00020357  -0.00179583  -0.00020357          -29.95     -264.18      -29.95
  -0.00020357  -0.00020357  -0.00179583          -29.95      -29.95     -264.18


     Writing output data file ./pwscf.save/
 
     init_run     :      0.69s CPU      0.73s WALL (       1 calls)
     electrons    :     19.01s CPU     21.55s WALL (       1 calls)
     forces       :      0.18s CPU      0.23s WALL (       1 calls)
     stress       :      0.78s CPU      0.88s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.14s CPU      0.14s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.42s CPU      0.42s WALL (       1 calls)

     Called by electrons:
     c_bands      :      9.59s CPU      9.64s WALL (      36 calls)
     sum_band     :      6.48s CPU      7.72s WALL (      36 calls)
     v_of_rho     :      0.58s CPU      0.59s WALL (      37 calls)
     newd         :      1.95s CPU      3.22s WALL (      37 calls)
     mix_rho      :      0.27s CPU      0.27s WALL (      36 calls)

     Called by c_bands:
     init_us_2    :      0.19s CPU      0.19s WALL (     624 calls)
     cegterg      :      8.98s CPU      9.01s WALL (     288 calls)

     Called by *egterg:
     cdiaghg      :      0.27s CPU      0.27s WALL (     824 calls)
     h_psi        :      8.24s CPU      8.26s WALL (     832 calls)
     s_psi        :      0.20s CPU      0.20s WALL (     856 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     536 calls)

     Called by h_psi:
     h_psi:calbec :      0.20s CPU      0.20s WALL (     832 calls)
     vloc_psi     :      7.71s CPU      7.73s WALL (     832 calls)
     add_vuspsi   :      0.19s CPU      0.19s WALL (     832 calls)
     vhpsi        :      0.12s CPU      0.12s WALL (     832 calls)

     General routines
     calbec       :      0.57s CPU      0.57s WALL (    5344 calls)
     fft          :      0.43s CPU      0.43s WALL (     411 calls)
     ffts         :      0.05s CPU      0.05s WALL (     146 calls)
     fftw         :      8.57s CPU      8.60s WALL (   27752 calls)
     interpolate  :      0.11s CPU      0.12s WALL (      74 calls)
     davcio       :      0.00s CPU      0.00s WALL (      16 calls)
 
     Parallel routines

     Hubbard U routines
     new_ns       :      0.03s CPU      0.03s WALL (      36 calls)
     new_nsb      :      0.05s CPU      0.05s WALL (      72 calls)
     new_ns       :      0.03s CPU      0.03s WALL (      36 calls)
     vhpsi        :      0.12s CPU      0.12s WALL (     832 calls)
     force_hub    :      0.05s CPU      0.06s WALL (       1 calls)
     stres_hub    :      0.45s CPU      0.46s WALL (       1 calls)
 
     PWSCF        :     21.08s CPU     23.86s WALL

 
   This run was terminated on:  13:47:42  27Apr2020            

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