
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:28:37 

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

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         996     358     88                47260    10162    1259
     Max         997     359     90                47265    10165    1262
     Sum        3985    1433    357               189047    40651    5041



     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    1000.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        12.00 (up:   7.00, down:   5.00)
     number of Kohn-Sham states=            7
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     500.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
     nstep                     =           50


     celldm(1)=  10.000000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for O  read from file:
     /home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     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
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.500

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (  -0.1156000   0.0000000   0.0000000  )
         2           O   tau(   2) = (   0.1156000   0.0000000   0.0000000  )

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

     Dense  grid:   189047 G-vectors     FFT dimensions: (  72,  72,  72)

     Smooth grid:    40651 G-vectors     FFT dimensions: (  45,  45,  45)

     Estimated max dynamical RAM per process >      44.87Mb

     Estimated total allocated dynamical RAM >     179.48Mb
     Generating pointlists ...
     new r_m :   0.0954 (alat units)  0.9537 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge   12.00000, renormalised to   12.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:    36.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -63.43793224 Ry
     Harris-Foulkes estimate   =     -63.26608788 Ry
     estimated scf accuracy    <       0.19808128 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.09 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.65E-03,  avg # of iterations =  1.5

     negative rho (up, down):  3.189E-07 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =     -63.50990150 Ry
     Harris-Foulkes estimate   =     -63.44579484 Ry
     estimated scf accuracy    <       0.04547587 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.07 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.79E-04,  avg # of iterations =  1.5

     negative rho (up, down):  7.213E-08 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =     -63.51447359 Ry
     Harris-Foulkes estimate   =     -63.51351472 Ry
     estimated scf accuracy    <       0.00157629 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.31E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -63.51473383 Ry
     Harris-Foulkes estimate   =     -63.51469589 Ry
     estimated scf accuracy    <       0.00003211 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.68E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.7 secs

     total energy              =     -63.51475156 Ry
     Harris-Foulkes estimate   =     -63.51474048 Ry
     estimated scf accuracy    <       0.00000443 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.70E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        8.8 secs

     total energy              =     -63.51475383 Ry
     Harris-Foulkes estimate   =     -63.51475350 Ry
     estimated scf accuracy    <       0.00000049 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.07E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.1 secs

     total energy              =     -63.51475398 Ry
     Harris-Foulkes estimate   =     -63.51475397 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  8     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.4 secs

     total energy              =     -63.51475399 Ry
     Harris-Foulkes estimate   =     -63.51475398 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  9     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.20E-12,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    2.9532    magn:    0.5770    constr:    0.0000
     atom:    2    charge:    2.9532    magn:    0.5770    constr:    0.0000

     total cpu time spent up to now is       12.5 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -31.5716 -19.3049 -12.2027 -12.1841 -12.1841  -5.7132  -5.7132

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -30.2895 -17.4284 -11.3230 -10.1968 -10.1968  -3.2358  -3.2358

     highest occupied, lowest unoccupied level (ev):    -5.7132   -3.2358

!    total energy              =     -63.51475398 Ry
     Harris-Foulkes estimate   =     -63.51475399 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.65879254 Ry
     hartree contribution      =      45.62120166 Ry
     xc contribution           =     -13.63277603 Ry
     ewald contribution        =      -8.84438707 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =    -0.04267243    0.00000000    0.00000000
     atom    2 type  1   force =     0.04267243    0.00000000    0.00000000

     Total force =     0.060348     Total SCF correction =     0.000020

     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =     -63.5147539846 Ry

     new trust radius        =       0.0426724268 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (bohr)
O       -1.198672427   0.000000000   0.000000000
O        1.198672427   0.000000000   0.000000000



     Writing output data file o2_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       14.0 secs

     per-process dynamical memory:    71.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  7.706E-07 4.972E-07

     total cpu time spent up to now is       15.4 secs

     total energy              =     -63.51273147 Ry
     Harris-Foulkes estimate   =     -63.51324072 Ry
     estimated scf accuracy    <       0.00151587 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.26E-05,  avg # of iterations =  2.0

     negative rho (up, down):  2.897E-07 1.518E-07

     total cpu time spent up to now is       16.7 secs

     total energy              =     -63.51300672 Ry
     Harris-Foulkes estimate   =     -63.51295190 Ry
     estimated scf accuracy    <       0.00009470 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.89E-07,  avg # of iterations =  1.5

     negative rho (up, down):  5.288E-06 3.826E-06

     total cpu time spent up to now is       17.8 secs

     total energy              =     -63.51303364 Ry
     Harris-Foulkes estimate   =     -63.51301386 Ry
     estimated scf accuracy    <       0.00001958 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.63E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.116E-06 6.511E-07

     total cpu time spent up to now is       19.1 secs

     total energy              =     -63.51303698 Ry
     Harris-Foulkes estimate   =     -63.51303722 Ry
     estimated scf accuracy    <       0.00000091 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.60E-09,  avg # of iterations =  2.5

     negative rho (up, down):  2.474E-07 1.010E-07

     total cpu time spent up to now is       20.3 secs

     total energy              =     -63.51303708 Ry
     Harris-Foulkes estimate   =     -63.51303710 Ry
     estimated scf accuracy    <       0.00000018 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  2.5

     negative rho (up, down):  1.142E-08 2.559E-09

     total cpu time spent up to now is       21.7 secs

     total energy              =     -63.51303717 Ry
     Harris-Foulkes estimate   =     -63.51303714 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.75E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.9 secs

     total energy              =     -63.51303721 Ry
     Harris-Foulkes estimate   =     -63.51303718 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  8     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.21E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.3 secs

     total energy              =     -63.51303721 Ry
     Harris-Foulkes estimate   =     -63.51303721 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  9     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  9.56E-13,  avg # of iterations =  2.5

     Magnetic moment per site:
     atom:    1    charge:    2.9277    magn:    0.5748    constr:    0.0000
     atom:    2    charge:    2.9277    magn:    0.5748    constr:    0.0000

     total cpu time spent up to now is       25.6 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -30.6582 -19.6810 -12.1000 -11.8077 -11.8077  -6.0410  -6.0410

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -29.3443 -17.7994 -11.2520  -9.8187  -9.8187  -3.5768  -3.5768

     highest occupied, lowest unoccupied level (ev):    -6.0410   -3.5768

!    total energy              =     -63.51303721 Ry
     Harris-Foulkes estimate   =     -63.51303721 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -84.78819611 Ry
     hartree contribution      =      44.71415099 Ry
     xc contribution           =     -13.55676670 Ry
     ewald contribution        =      -9.88222539 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.07591825    0.00000000    0.00000000
     atom    2 type  1   force =    -0.07591825    0.00000000    0.00000000

     Total force =     0.107365     Total SCF correction =     0.000005

     number of scf cycles    =   2
     number of bfgs steps    =   1

     energy   old            =     -63.5147539846 Ry
     energy   new            =     -63.5130372076 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.0145006247 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (bohr)
O       -1.170500625   0.000000000   0.000000000
O        1.170500625   0.000000000   0.000000000



     Writing output data file o2_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       27.2 secs

     per-process dynamical memory:    71.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  2.903E-07 1.490E-07

     total cpu time spent up to now is       28.5 secs

     total energy              =     -63.51519755 Ry
     Harris-Foulkes estimate   =     -63.51540064 Ry
     estimated scf accuracy    <       0.00063761 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.31E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.250E-07 3.806E-08

     total cpu time spent up to now is       29.7 secs

     total energy              =     -63.51531146 Ry
     Harris-Foulkes estimate   =     -63.51528705 Ry
     estimated scf accuracy    <       0.00004095 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.41E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.145E-06 1.345E-06

     total cpu time spent up to now is       30.9 secs

     total energy              =     -63.51532334 Ry
     Harris-Foulkes estimate   =     -63.51531455 Ry
     estimated scf accuracy    <       0.00000815 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.79E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.200E-07 2.102E-07

     total cpu time spent up to now is       32.2 secs

     total energy              =     -63.51532446 Ry
     Harris-Foulkes estimate   =     -63.51532460 Ry
     estimated scf accuracy    <       0.00000030 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.49E-09,  avg # of iterations =  2.5

     negative rho (up, down):  6.358E-08 1.488E-08

     total cpu time spent up to now is       33.5 secs

     total energy              =     -63.51532452 Ry
     Harris-Foulkes estimate   =     -63.51532453 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.10E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       34.9 secs

     total energy              =     -63.51532463 Ry
     Harris-Foulkes estimate   =     -63.51532452 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.55E-11,  avg # of iterations =  2.5

     Magnetic moment per site:
     atom:    1    charge:    2.9451    magn:    0.5764    constr:    0.0000
     atom:    2    charge:    2.9451    magn:    0.5764    constr:    0.0000

     total cpu time spent up to now is       36.0 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -31.2506 -19.4343 -12.1682 -12.0510 -12.0510  -5.8286  -5.8286

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -29.9577 -17.5558 -11.2992 -10.0631 -10.0631  -3.3555  -3.3555

     highest occupied, lowest unoccupied level (ev):    -5.8286   -3.3555

!    total energy              =     -63.51532465 Ry
     Harris-Foulkes estimate   =     -63.51532463 Ry
     estimated scf accuracy    <          7.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.00944852 Ry
     hartree contribution      =      45.30670363 Ry
     xc contribution           =     -13.60608262 Ry
     ewald contribution        =      -9.20649715 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00241288    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00241288    0.00000000    0.00000000

     Total force =     0.003412     Total SCF correction =     0.000029

     number of scf cycles    =   3
     number of bfgs steps    =   1

     energy   old            =     -63.5147539846 Ry
     energy   new            =     -63.5153246518 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0007760467 bohr
     new conv_thr            =            2.4E-12 Ry


ATOMIC_POSITIONS (bohr)
O       -1.169724578   0.000000000   0.000000000
O        1.169724578   0.000000000   0.000000000



     Writing output data file o2_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       37.6 secs

     per-process dynamical memory:    71.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.41E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       39.2 secs

     total energy              =     -63.51532653 Ry
     Harris-Foulkes estimate   =     -63.51532670 Ry
     estimated scf accuracy    <       0.00000051 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.27E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       40.4 secs

     total energy              =     -63.51532663 Ry
     Harris-Foulkes estimate   =     -63.51532661 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       41.8 secs

     total energy              =     -63.51532664 Ry
     Harris-Foulkes estimate   =     -63.51532663 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.27E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       43.0 secs

     total energy              =     -63.51532664 Ry
     Harris-Foulkes estimate   =     -63.51532664 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.67E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is       44.2 secs

     total energy              =     -63.51532664 Ry
     Harris-Foulkes estimate   =     -63.51532664 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.36E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       45.5 secs

     total energy              =     -63.51532664 Ry
     Harris-Foulkes estimate   =     -63.51532664 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    2.9455    magn:    0.5765    constr:    0.0000
     atom:    2    charge:    2.9455    magn:    0.5765    constr:    0.0000

     total cpu time spent up to now is       46.7 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -31.2675 -19.4274 -12.1700 -12.0579 -12.0579  -5.8225  -5.8225

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


          k = 0.0000 0.0000 0.0000 (  5041 PWs)   bands (ev):

   -29.9751 -17.5491 -11.3005 -10.0701 -10.0701  -3.3491  -3.3491

     highest occupied, lowest unoccupied level (ev):    -5.8225   -3.3491

!    total energy              =     -63.51532664 Ry
     Harris-Foulkes estimate   =     -63.51532664 Ry
     estimated scf accuracy    <          3.1E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.04381952 Ry
     hartree contribution      =      45.32334751 Ry
     xc contribution           =     -13.60748504 Ry
     ewald contribution        =      -9.18736960 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00013902    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00013902    0.00000000    0.00000000

     Total force =     0.000197     Total SCF correction =     0.000000

     bfgs converged in   4 scf cycles and   2 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03)

     End of BFGS Geometry Optimization

     Final energy   =     -63.5153266389 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
O       -1.169724578   0.000000000   0.000000000
O        1.169724578   0.000000000   0.000000000
End final coordinates



     Writing output data file o2_mol.save

     init_run     :      0.96s CPU      1.68s WALL (       1 calls)
     electrons    :     22.71s CPU     40.33s WALL (       4 calls)
     update_pot   :      1.48s CPU      2.50s WALL (       3 calls)
     forces       :      0.88s CPU      1.48s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.09s WALL (       1 calls)
     potinit      :      0.42s CPU      0.69s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.56s CPU      4.99s WALL (      33 calls)
     sum_band     :      5.38s CPU      9.24s WALL (      33 calls)
     v_of_rho     :     12.32s CPU     21.40s WALL (      36 calls)
     newd         :      2.72s CPU      4.86s WALL (      36 calls)
     mix_rho      :      0.71s CPU      1.33s WALL (      33 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.06s WALL (     142 calls)
     cegterg      :      2.46s CPU      4.80s WALL (      66 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      66 calls)
     addusdens    :      3.69s CPU      6.02s WALL (      33 calls)

     Called by *egterg:
     h_psi        :      2.03s CPU      4.07s WALL (     211 calls)
     s_psi        :      0.10s CPU      0.08s WALL (     211 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     143 calls)
     cdiaghg      :      0.04s CPU      0.03s WALL (     201 calls)

     Called by h_psi:
     h_psi:pot    :      2.03s CPU      4.06s WALL (     211 calls)
     h_psi:calbec :      0.08s CPU      0.25s WALL (     211 calls)
     vloc_psi     :      1.89s CPU      3.73s WALL (     211 calls)
     add_vuspsi   :      0.06s CPU      0.09s WALL (     211 calls)

     General routines
     calbec       :      0.15s CPU      0.39s WALL (     309 calls)
     fft          :      5.28s CPU     13.07s WALL (    1096 calls)
     ffts         :      0.21s CPU      0.52s WALL (     138 calls)
     fftw         :      2.03s CPU      4.15s WALL (    2946 calls)
     interpolate  :      0.78s CPU      1.52s WALL (     138 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      4.36s CPU     13.78s WALL (    4180 calls)

     PWSCF        :    26.78s CPU        47.18s WALL


   This run was terminated on:  16:29:24   7Dec2016            

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