
     Program PWSCF v.6.5 starts on 21Apr2020 at 15:11:59 

     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_kind1_collin.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 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

     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=           20
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-09
     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 O  read from file:
     /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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 


     PseudoPot. # 2 for Fe read from file:
     /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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 Fe read from file:
     /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/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 


     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


     Full LDA+U calculation (l_max = 2) with parameters (eV):
     U(  2) =   4.3000   J(  2) =   0.0000   B(  2) =   0.0000
     U(  3) =   4.3000   J(  3) =   0.0000   B(  3) =   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  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 >      84.00 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(  2) =   4.3000   J(  2) =   0.0000   B(  2) =   0.0000
U(  3) =   4.3000   J(  3) =   0.0000   B(  3) =   0.0000
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 =   4.00000
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 =  -4.00000
N of occupied +U levels =   12.000000
 --- 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        1.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0
 --- enter write_ns ---
 LDA+U parameters:
U(  2) =   4.3000   J(  2) =   0.0000   B(  2) =   0.0000
U(  3) =   4.3000   J(  3) =   0.0000   B(  3) =   0.0000
atom    3   Tr[ns(na)] (up, down, total) =   5.00227  1.12150  6.12377
   spin  1
    eigenvalues: 
  0.997  0.997  1.003  1.003  1.003
    eigenvectors:
  0.261  0.384  0.263  0.092  0.000
  0.029  0.208  0.326  0.104  0.333
  0.230  0.006  0.000  0.430  0.333
  0.384  0.261  0.092  0.263  0.000
  0.096  0.141  0.319  0.111  0.333
    occupations:
  0.999  0.001  0.001  0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
  0.000  0.002 -0.002  0.999 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
   spin  2
    eigenvalues: 
  0.155  0.155  0.257  0.277  0.277
    eigenvectors:
  0.003  0.989  0.000  0.007  0.001
  0.004  0.002  0.333  0.040  0.622
  0.004  0.001  0.333  0.340  0.322
  0.989  0.003  0.000  0.001  0.007
  0.000  0.005  0.333  0.612  0.049
    occupations:
  0.156 -0.004 -0.004  0.000 -0.009
 -0.004  0.270 -0.006 -0.008  0.006
 -0.004 -0.006  0.270  0.008  0.006
  0.000 -0.008  0.008  0.156 -0.000
 -0.009  0.006  0.006 -0.000  0.270
atomic mag. moment =   3.88077
atom    4   Tr[ns(na)] (up, down, total) =   1.12068  5.00232  6.12299
   spin  1
    eigenvalues: 
  0.155  0.155  0.257  0.276  0.276
    eigenvectors:
  0.038  0.955  0.000  0.007  0.001
  0.003  0.002  0.333  0.013  0.648
  0.005  0.001  0.333  0.409  0.252
  0.955  0.038  0.000  0.001  0.007
  0.000  0.005  0.333  0.570  0.092
    occupations:
  0.156 -0.004 -0.004  0.000 -0.009
 -0.004  0.269 -0.006 -0.007  0.006
 -0.004 -0.006  0.269  0.007  0.006
  0.000 -0.007  0.007  0.156 -0.000
 -0.009  0.006  0.006 -0.000  0.269
   spin  2
    eigenvalues: 
  0.997  0.997  1.003  1.003  1.003
    eigenvectors:
  0.258  0.383  0.253  0.105  0.000
  0.030  0.209  0.338  0.089  0.333
  0.233  0.006  0.001  0.426  0.333
  0.383  0.258  0.105  0.253  0.000
  0.096  0.143  0.302  0.125  0.333
    occupations:
  0.999  0.001  0.001  0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
  0.000  0.002 -0.002  0.999 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
atomic mag. moment =  -3.88164
N of occupied +U levels =   12.246765
 --- exit write_ns ---

     total cpu time spent up to now is        2.3 secs

     total energy              =    -173.87219183 Ry
     estimated scf accuracy    <       2.39510753 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     8.53 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.55E-03,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.0 secs

     total energy              =    -174.41279158 Ry
     estimated scf accuracy    <       0.16290092 Ry

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

     iteration #  3     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.82E-04,  avg # of iterations =  3.1

     total cpu time spent up to now is        3.6 secs

     total energy              =    -174.44830403 Ry
     estimated scf accuracy    <       0.04347288 Ry

     total magnetization       =    -0.05 Bohr mag/cell
     absolute magnetization    =     7.36 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.55E-04,  avg # of iterations =  1.9

     total cpu time spent up to now is        4.3 secs

     total energy              =    -174.44902691 Ry
     estimated scf accuracy    <       0.16716321 Ry

     total magnetization       =     0.60 Bohr mag/cell
     absolute magnetization    =     7.33 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.55E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is        4.9 secs

     total energy              =    -174.45792671 Ry
     estimated scf accuracy    <       0.00839491 Ry

     total magnetization       =    -0.07 Bohr mag/cell
     absolute magnetization    =     7.33 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.00E-05,  avg # of iterations =  1.6

     total cpu time spent up to now is        5.5 secs

     total energy              =    -174.46200417 Ry
     estimated scf accuracy    <       0.00575726 Ry

     total magnetization       =    -0.01 Bohr mag/cell
     absolute magnetization    =     7.32 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.06E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is        6.1 secs

     total energy              =    -174.46881704 Ry
     estimated scf accuracy    <       0.00228050 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     7.29 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.14E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.8 secs

     total energy              =    -174.46947659 Ry
     estimated scf accuracy    <       0.00067837 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     7.26 Bohr mag/cell

     iteration #  9     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is        7.4 secs

     total energy              =    -174.46864901 Ry
     estimated scf accuracy    <       0.00113067 Ry

     total magnetization       =    -0.02 Bohr mag/cell
     absolute magnetization    =     7.28 Bohr mag/cell

     iteration # 10     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.1 secs

     total energy              =    -174.47133405 Ry
     estimated scf accuracy    <       0.00066278 Ry

     total magnetization       =     0.03 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 11     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.37E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.7 secs

     total energy              =    -174.47148805 Ry
     estimated scf accuracy    <       0.00022354 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 12     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.98E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.3 secs

     total energy              =    -174.47153921 Ry
     estimated scf accuracy    <       0.00005069 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 13     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.81E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is        9.9 secs

     total energy              =    -174.47155536 Ry
     estimated scf accuracy    <       0.00000865 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 14     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.09E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is       10.6 secs

     total energy              =    -174.47155649 Ry
     estimated scf accuracy    <       0.00000166 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 15     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.94E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is       11.3 secs

     total energy              =    -174.47156007 Ry
     estimated scf accuracy    <       0.00000146 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 16     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.23E-09,  avg # of iterations =  1.5

     total cpu time spent up to now is       11.9 secs

     total energy              =    -174.47156060 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 17     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       12.7 secs

     total energy              =    -174.47156064 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 18     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.3 secs

     total energy              =    -174.47156066 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 19     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.9 secs

     total energy              =    -174.47156067 Ry
     estimated scf accuracy    <       0.00000005 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 20     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       14.5 secs

     total energy              =    -174.47156067 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 21     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.08E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       15.2 secs

     total energy              =    -174.47156067 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 22     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.04E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       15.8 secs

     total energy              =    -174.47156068 Ry
     estimated scf accuracy    <          9.9E-09 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 23     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.52E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       16.4 secs

     total energy              =    -174.47156068 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 24     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       17.0 secs

     total energy              =    -174.47156068 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     iteration # 25     ecut=    30.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.03E-12,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:    5.8393    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    5.8393    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.6866    magn:    3.3444    constr:    0.0000
     atom:    4    charge:    5.6866    magn:   -3.3444    constr:    0.0000

     total cpu time spent up to now is       17.7 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U(  2) =   4.3000   J(  2) =   0.0000   B(  2) =   0.0000
U(  3) =   4.3000   J(  3) =   0.0000   B(  3) =   0.0000
atom    3   Tr[ns(na)] (up, down, total) =   4.99112  1.84540  6.83652
   spin  1
    eigenvalues: 
  0.993  0.993  1.001  1.001  1.003
    eigenvectors:
  0.265  0.645  0.073  0.018  0.000
  0.013  0.048  0.418  0.189  0.333
  0.060  0.000  0.003  0.604  0.333
  0.645  0.265  0.018  0.073  0.000
  0.018  0.043  0.489  0.117  0.333
    occupations:
  0.994  0.001  0.001  0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
  0.000  0.002 -0.002  0.994 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
   spin  2
    eigenvalues: 
  0.133  0.262  0.262  0.594  0.594
    eigenvectors:
  0.000  0.287  0.558  0.107  0.048
  0.333  0.103  0.001  0.003  0.561
  0.333  0.018  0.086  0.454  0.109
  0.000  0.558  0.287  0.048  0.107
  0.333  0.035  0.068  0.389  0.175
    occupations:
  0.314 -0.049 -0.049  0.000 -0.098
 -0.049  0.406 -0.137 -0.085  0.137
 -0.049 -0.137  0.406  0.085  0.137
  0.000 -0.085  0.085  0.314 -0.000
 -0.098  0.137  0.137 -0.000  0.406
atomic mag. moment =   3.14572
atom    4   Tr[ns(na)] (up, down, total) =   1.84543  4.99112  6.83655
   spin  1
    eigenvalues: 
  0.133  0.262  0.262  0.594  0.594
    eigenvectors:
  0.000  0.253  0.592  0.092  0.064
  0.333  0.103  0.000  0.016  0.547
  0.333  0.021  0.082  0.496  0.067
  0.000  0.592  0.253  0.064  0.092
  0.333  0.031  0.073  0.332  0.231
    occupations:
  0.314 -0.049 -0.049  0.000 -0.098
 -0.049  0.406 -0.137 -0.085  0.137
 -0.049 -0.137  0.406  0.085  0.137
  0.000 -0.085  0.085  0.314 -0.000
 -0.098  0.137  0.137 -0.000  0.406
   spin  2
    eigenvalues: 
  0.993  0.993  1.001  1.001  1.003
    eigenvectors:
  0.247  0.663  0.071  0.019  0.000
  0.014  0.046  0.430  0.176  0.333
  0.060  0.000  0.001  0.605  0.333
  0.663  0.247  0.019  0.071  0.000
  0.016  0.044  0.478  0.128  0.333
    occupations:
  0.994  0.001  0.001  0.000  0.002
  0.001  1.001  0.001  0.002 -0.001
  0.001  0.001  1.001 -0.002 -0.001
  0.000  0.002 -0.002  0.994 -0.000
  0.002 -0.001 -0.001 -0.000  1.001
atomic mag. moment =  -3.14569
N of occupied +U levels =   13.673068
 --- exit write_ns ---

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


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

    -8.7968  -7.5697   1.9775   3.8704   3.8704   5.8116   5.8116   6.4574
     7.7599   7.7780   7.7780   8.5010   8.5010  10.5625  10.5625  11.5452
    12.6399  13.4453  13.4453  15.3608

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

    -8.0954  -7.4192   2.6428   3.4862   3.9690   4.1084   5.5720   5.7120
     6.2467   6.3343   7.3183   8.6809   9.1433  10.3451  11.4520  12.9806
    13.2298  13.3149  17.3244  17.6727

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

    -7.9360  -7.5702   1.9088   3.9469   4.0321   4.1616   5.2313   6.3258
     6.5887   6.5994   6.8778   8.6430   8.9521  10.5473  11.5328  12.9868
    13.5085  13.6748  15.3617  16.6742

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

    -8.2804  -8.1992   3.1145   3.9947   3.9947   5.2649   5.8597   5.8597
     6.9312   6.9312   6.9531   9.4080   9.4080  10.4761  10.4761  12.2841
    13.1944  13.1944  14.0571  14.4196

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


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

    -8.7968  -7.5697   1.9775   3.8704   3.8704   5.8116   5.8116   6.4574
     7.7599   7.7780   7.7780   8.5010   8.5010  10.5625  10.5625  11.5452
    12.6399  13.4453  13.4453  15.3608

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

    -8.0954  -7.4192   2.6428   3.4862   3.9690   4.1084   5.5720   5.7120
     6.2467   6.3343   7.3183   8.6809   9.1433  10.3451  11.4520  12.9806
    13.2297  13.3149  17.3244  17.6727

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

    -7.9360  -7.5702   1.9088   3.9470   4.0321   4.1616   5.2313   6.3258
     6.5887   6.5994   6.8778   8.6430   8.9521  10.5474  11.5329  12.9868
    13.5085  13.6748  15.3617  16.6742

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

    -8.2804  -8.1992   3.1145   3.9947   3.9947   5.2649   5.8597   5.8597
     6.9312   6.9312   6.9531   9.4080   9.4080  10.4761  10.4761  12.2841
    13.1944  13.1944  14.0571  14.4196

     the Fermi energy is    10.5906 ev

!    total energy              =    -174.47156068 Ry
     estimated scf accuracy    <          3.2E-10 Ry
     smearing contrib. (-TS)   =      -0.00404034 Ry
     internal energy E=F+TS    =    -174.46752034 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =       0.56890421 Ry
     hartree contribution      =      27.94030294 Ry
     xc contribution           =     -65.78113754 Ry
     ewald contribution        =    -137.50929535 Ry
     Hubbard energy            =       0.31370538 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     7.25 Bohr mag/cell

     convergence has been achieved in  25 iterations

     Writing output data file ./pwscf.save/
 
     init_run     :      0.98s CPU      1.01s WALL (       1 calls)
     electrons    :     14.98s CPU     16.14s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.24s CPU      0.24s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.65s CPU      0.65s WALL (       1 calls)

     Called by electrons:
     c_bands      :      7.90s CPU      8.02s WALL (      25 calls)
     sum_band     :      5.00s CPU      5.51s WALL (      25 calls)
     v_of_rho     :      0.54s CPU      0.54s WALL (      26 calls)
     newd         :      1.34s CPU      1.86s WALL (      26 calls)
     mix_rho      :      0.16s CPU      0.18s WALL (      25 calls)

     Called by c_bands:
     init_us_2    :      0.15s CPU      0.16s WALL (     416 calls)
     cegterg      :      7.38s CPU      7.53s WALL (     200 calls)

     Called by *egterg:
     cdiaghg      :      0.21s CPU      0.24s WALL (     550 calls)
     h_psi        :      7.08s CPU      7.17s WALL (     558 calls)
     s_psi        :      0.07s CPU      0.08s WALL (     566 calls)
     g_psi        :      0.01s CPU      0.02s WALL (     350 calls)

     Called by h_psi:
     h_psi:calbec :      0.08s CPU      0.08s WALL (     558 calls)
     vloc_psi     :      6.88s CPU      6.95s WALL (     558 calls)
     add_vuspsi   :      0.08s CPU      0.08s WALL (     558 calls)
     vhpsi        :      0.04s CPU      0.05s WALL (     558 calls)

     General routines
     calbec       :      0.14s CPU      0.15s WALL (    1524 calls)
     fft          :      0.24s CPU      0.30s WALL (     280 calls)
     ffts         :      0.03s CPU      0.04s WALL (     102 calls)
     fftw         :      7.56s CPU      7.58s WALL (   21470 calls)
     interpolate  :      0.08s CPU      0.08s WALL (      52 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines

     Hubbard U routines
     new_ns       :      0.04s CPU      0.02s WALL (      25 calls)
     new_ns       :      0.04s CPU      0.02s WALL (      25 calls)
     vhpsi        :      0.04s CPU      0.05s WALL (     558 calls)
 
     PWSCF        :     16.46s CPU     17.68s WALL

 
   This run was terminated on:  15:12:16  21Apr2020            

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