
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:31: 4 

     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

     Fixed quantization axis for GGA:     0.000000    0.000000    1.000000

     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
     number of Kohn-Sham states=           12
     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

     Noncollinear calculation without spin-orbit


     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)

     16 Sym. Ops., with inversion, found



   Cartesian axes

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

     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 >      83.59Mb

     Estimated total allocated dynamical RAM >     334.36Mb
     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

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000  -0.1156
     charge :     2.915709
     magnetization :          0.000000    0.000000    1.457855
     magnetization/charge:    0.000000    0.000000    0.500000
     polar coord.: r, theta, phi [deg] :     1.457855    0.000000  360.000000

 ==============================================================================

 ==============================================================================
     atom number    2 relative position :    0.0000   0.0000   0.1156
     charge :     2.915709
     magnetization :          0.000000    0.000000    1.457855
     magnetization/charge:    0.000000    0.000000    0.500000
     polar coord.: r, theta, phi [deg] :     1.457855    0.000000  360.000000

 ==============================================================================
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:    52.8 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        4.7 secs

     total energy              =     -63.43773834 Ry
     Harris-Foulkes estimate   =     -63.26609830 Ry
     estimated scf accuracy    <       0.19834401 Ry

     total magnetization       =    -0.00    -0.00     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 =  2.0

     negative rho (up, down):  4.055E-10 3.491E-03

     total cpu time spent up to now is        6.4 secs

     total energy              =     -63.50988130 Ry
     Harris-Foulkes estimate   =     -63.44575275 Ry
     estimated scf accuracy    <       0.04543060 Ry

     total magnetization       =    -0.00    -0.00     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 =  2.0

     negative rho (up, down):  0.000E+00 1.353E-03

     total cpu time spent up to now is        8.3 secs

     total energy              =     -63.51447255 Ry
     Harris-Foulkes estimate   =     -63.51345768 Ry
     estimated scf accuracy    <       0.00158564 Ry

     total magnetization       =     0.00     0.00     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 =  1.32E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.000E+00 2.063E-04

     total cpu time spent up to now is       10.1 secs

     total energy              =     -63.51473361 Ry
     Harris-Foulkes estimate   =     -63.51469612 Ry
     estimated scf accuracy    <       0.00003157 Ry

     total magnetization       =     0.00    -0.00     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 =  2.63E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.000E+00 3.751E-05

     total cpu time spent up to now is       12.0 secs

     total energy              =     -63.51475156 Ry
     Harris-Foulkes estimate   =     -63.51474031 Ry
     estimated scf accuracy    <       0.00000435 Ry

     total magnetization       =    -0.00     0.00     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 =  3.62E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.614E-11 5.358E-06

     total cpu time spent up to now is       14.3 secs

     total energy              =     -63.51475384 Ry
     Harris-Foulkes estimate   =     -63.51475345 Ry
     estimated scf accuracy    <       0.00000043 Ry

     total magnetization       =    -0.00     0.00     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 =  3.56E-09,  avg # of iterations =  3.0

     negative rho (up, down):  9.619E-11 5.358E-06

     total cpu time spent up to now is       16.4 secs

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

     total magnetization       =     0.00     0.00     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 =  1.89E-10,  avg # of iterations =  3.0

     negative rho (up, down):  1.329E-10 5.358E-06

     total cpu time spent up to now is       18.2 secs

     total energy              =     -63.51475399 Ry
     Harris-Foulkes estimate   =     -63.51475398 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     total magnetization       =    -0.00     0.00     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 =  3.12E-12,  avg # of iterations =  3.0

     negative rho (up, down):  1.859E-10 5.358E-06

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000  -0.1156
     charge :     2.953164
     magnetization :         -0.000000    0.000000    0.577019
     magnetization/charge:   -0.000000    0.000000    0.195390
     polar coord.: r, theta, phi [deg] :     0.577019    0.000000  360.000000

 ==============================================================================

 ==============================================================================
     atom number    2 relative position :    0.0000   0.0000   0.1156
     charge :     2.953164
     magnetization :          0.000000   -0.000000    0.577019
     magnetization/charge:    0.000000   -0.000000    0.195390
     polar coord.: r, theta, phi [deg] :     0.577019    0.000000  360.000000

 ==============================================================================

     total cpu time spent up to now is       20.2 secs

     End of self-consistent calculation

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

   -31.5716 -30.2895 -19.3049 -17.4284 -12.2027 -12.1841 -12.1841 -11.3230
   -10.1968 -10.1968  -5.7132  -5.7132

     highest occupied level (ev):    -5.7132

!    total energy              =     -63.51475398 Ry
     Harris-Foulkes estimate   =     -63.51475399 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.65879144 Ry
     hartree contribution      =      45.62120081 Ry
     xc contribution           =     -13.63277628 Ry
     ewald contribution        =      -8.84438707 Ry

     total magnetization       =     0.00    -0.00     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 =     0.00000000    0.00000000   -0.04266981
     atom    2 type  1   force =     0.00000000    0.00000000    0.04266981

     Total force =     0.060344     Total SCF correction =     0.000007

     BFGS Geometry Optimization

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

     energy   new            =     -63.5147539846 Ry

     new trust radius        =       0.0426698081 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000000   0.000000000  -1.198669808
O        0.000000000   0.000000000   1.198669808



     Writing output data file o2_nc_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       22.0 secs

     per-process dynamical memory:    95.1 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):  9.150E-11 8.801E-03

     total cpu time spent up to now is       24.1 secs

     total energy              =     -63.51273191 Ry
     Harris-Foulkes estimate   =     -63.51324111 Ry
     estimated scf accuracy    <       0.00151572 Ry

     total magnetization       =    -0.00     0.00     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):  1.098E-10 4.094E-03

     total cpu time spent up to now is       25.4 secs

     total energy              =     -63.51300712 Ry
     Harris-Foulkes estimate   =     -63.51295231 Ry
     estimated scf accuracy    <       0.00009469 Ry

     total magnetization       =     0.00     0.00     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 =  2.0

     negative rho (up, down):  2.040E-10 2.571E-02

     total cpu time spent up to now is       26.5 secs

     total energy              =     -63.51303404 Ry
     Harris-Foulkes estimate   =     -63.51301426 Ry
     estimated scf accuracy    <       0.00001958 Ry

     total magnetization       =     0.00     0.00     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):  1.663E-10 1.060E-02

     total cpu time spent up to now is       27.6 secs

     total energy              =     -63.51303738 Ry
     Harris-Foulkes estimate   =     -63.51303762 Ry
     estimated scf accuracy    <       0.00000091 Ry

     total magnetization       =     0.00    -0.00     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 =  7.59E-09,  avg # of iterations =  3.0

     negative rho (up, down):  1.531E-10 3.604E-03

     total cpu time spent up to now is       28.7 secs

     total energy              =     -63.51303748 Ry
     Harris-Foulkes estimate   =     -63.51303750 Ry
     estimated scf accuracy    <       0.00000018 Ry

     total magnetization       =    -0.00    -0.00     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 =  3.0

     negative rho (up, down):  1.368E-10 3.403E-04

     total cpu time spent up to now is       29.9 secs

     total energy              =     -63.51303757 Ry
     Harris-Foulkes estimate   =     -63.51303753 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =    -0.00     0.00     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

     negative rho (up, down):  1.308E-10 3.751E-05

     total cpu time spent up to now is       31.0 secs

     total energy              =     -63.51303760 Ry
     Harris-Foulkes estimate   =     -63.51303757 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     total magnetization       =    -0.00    -0.00     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

     negative rho (up, down):  1.269E-10 1.072E-05

     total cpu time spent up to now is       32.2 secs

     total energy              =     -63.51303761 Ry
     Harris-Foulkes estimate   =     -63.51303760 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     total magnetization       =    -0.00    -0.00     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 =  9.55E-13,  avg # of iterations =  3.0

     negative rho (up, down):  1.242E-10 1.072E-05

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000  -0.1199
     charge :     2.927751
     magnetization :          0.000000    0.000000    0.574792
     magnetization/charge:    0.000000    0.000000    0.196325
     polar coord.: r, theta, phi [deg] :     0.574792    0.000000  360.000000

 ==============================================================================

 ==============================================================================
     atom number    2 relative position :    0.0000   0.0000   0.1199
     charge :     2.927751
     magnetization :          0.000000   -0.000000    0.574792
     magnetization/charge:    0.000000   -0.000000    0.196325
     polar coord.: r, theta, phi [deg] :     0.574792    0.000000  360.000000

 ==============================================================================

     total cpu time spent up to now is       33.3 secs

     End of self-consistent calculation

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

   -30.6582 -29.3444 -19.6810 -17.7994 -12.1000 -11.8077 -11.8077 -11.2520
    -9.8188  -9.8188  -6.0410  -6.0410

     highest occupied level (ev):    -6.0410

!    total energy              =     -63.51303761 Ry
     Harris-Foulkes estimate   =     -63.51303761 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -84.78830721 Ry
     hartree contribution      =      44.71420496 Ry
     xc contribution           =     -13.55677113 Ry
     ewald contribution        =      -9.88216422 Ry

     total magnetization       =     0.00     0.00     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 =     0.00000000    0.00000000    0.07591219
     atom    2 type  1   force =     0.00000000    0.00000000   -0.07591219

     Total force =     0.107356     Total SCF correction =     0.000005

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

     energy   old            =     -63.5147539846 Ry
     energy   new            =     -63.5130376052 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.0145002407 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000000   0.000000000  -1.170500241
O        0.000000000   0.000000000   1.170500241



     Writing output data file o2_nc_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       34.5 secs

     per-process dynamical memory:    95.4 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):  2.528E-10 4.145E-03

     total cpu time spent up to now is       35.7 secs

     total energy              =     -63.51519757 Ry
     Harris-Foulkes estimate   =     -63.51540064 Ry
     estimated scf accuracy    <       0.00063752 Ry

     total magnetization       =    -0.00    -0.00     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):  2.264E-10 1.932E-03

     total cpu time spent up to now is       36.9 secs

     total energy              =     -63.51531147 Ry
     Harris-Foulkes estimate   =     -63.51528706 Ry
     estimated scf accuracy    <       0.00004094 Ry

     total magnetization       =    -0.00    -0.00     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):  1.218E-10 1.552E-02

     total cpu time spent up to now is       38.0 secs

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

     total magnetization       =     0.00     0.00     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):  1.551E-10 5.661E-03

     total cpu time spent up to now is       39.1 secs

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

     total magnetization       =     0.00     0.00     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 =  3.0

     negative rho (up, down):  1.804E-10 1.265E-03

     total cpu time spent up to now is       40.2 secs

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

     total magnetization       =     0.00    -0.00     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 =  3.0

     negative rho (up, down):  1.982E-10 9.109E-05

     total cpu time spent up to now is       41.4 secs

     total energy              =     -63.51532463 Ry
     Harris-Foulkes estimate   =     -63.51532453 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     total magnetization       =     0.00     0.00     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 =  3.0

     negative rho (up, down):  2.113E-10 5.358E-06

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000  -0.1171
     charge :     2.945090
     magnetization :         -0.000000   -0.000000    0.576448
     magnetization/charge:   -0.000000   -0.000000    0.195732
     polar coord.: r, theta, phi [deg] :     0.576448    0.000000  360.000000

 ==============================================================================

 ==============================================================================
     atom number    2 relative position :    0.0000   0.0000   0.1171
     charge :     2.945090
     magnetization :         -0.000000    0.000000    0.576448
     magnetization/charge:   -0.000000    0.000000    0.195732
     polar coord.: r, theta, phi [deg] :     0.576448    0.000000  360.000000

 ==============================================================================

     total cpu time spent up to now is       42.5 secs

     End of self-consistent calculation

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

   -31.2506 -29.9577 -19.4343 -17.5558 -12.1682 -12.0510 -12.0510 -11.2992
   -10.0631 -10.0631  -5.8286  -5.8286

     highest occupied level (ev):    -5.8286

!    total energy              =     -63.51532465 Ry
     Harris-Foulkes estimate   =     -63.51532464 Ry
     estimated scf accuracy    <          7.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.00946552 Ry
     hartree contribution      =      45.30671187 Ry
     xc contribution           =     -13.60608331 Ry
     ewald contribution        =      -9.20648769 Ry

     total magnetization       =     0.00    -0.00     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 =     0.00000000    0.00000000    0.00241176
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00241176

     Total force =     0.003411     Total SCF correction =     0.000029

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

     energy   old            =     -63.5147539846 Ry
     energy   new            =     -63.5153246537 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0007757293 bohr
     new conv_thr            =            2.4E-12 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000000   0.000000000  -1.169724511
O        0.000000000   0.000000000   1.169724511



     Writing output data file o2_nc_mol.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is       43.7 secs

     per-process dynamical memory:    95.4 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 =  4.40E-09,  avg # of iterations =  1.0

     negative rho (up, down):  2.166E-10 1.072E-05

     total cpu time spent up to now is       45.3 secs

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

     total magnetization       =    -0.00     0.00     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

     negative rho (up, down):  2.144E-10 5.358E-06

     total cpu time spent up to now is       46.5 secs

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

     total magnetization       =     0.00     0.00     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

     negative rho (up, down):  2.117E-10 5.358E-06

     total cpu time spent up to now is       47.6 secs

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

     total magnetization       =    -0.00     0.00     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 =  5.26E-11,  avg # of iterations =  2.0

     negative rho (up, down):  2.117E-10 5.358E-06

     total cpu time spent up to now is       48.7 secs

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

     total magnetization       =    -0.00    -0.00     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 =  1.66E-12,  avg # of iterations =  3.0

     negative rho (up, down):  2.116E-10 5.358E-06

     total cpu time spent up to now is       49.9 secs

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

     total magnetization       =     0.00     0.00     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

     negative rho (up, down):  2.112E-10 5.358E-06

     total cpu time spent up to now is       51.0 secs

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

     total magnetization       =    -0.00    -0.00     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

     negative rho (up, down):  2.112E-10 5.358E-06

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000  -0.1170
     charge :     2.945535
     magnetization :         -0.000000   -0.000000    0.576483
     magnetization/charge:   -0.000000   -0.000000    0.195714
     polar coord.: r, theta, phi [deg] :     0.576483    0.000000  360.000000

 ==============================================================================

 ==============================================================================
     atom number    2 relative position :    0.0000   0.0000   0.1170
     charge :     2.945535
     magnetization :          0.000000    0.000000    0.576483
     magnetization/charge:    0.000000    0.000000    0.195714
     polar coord.: r, theta, phi [deg] :     0.576483    0.000000  360.000000

 ==============================================================================

     total cpu time spent up to now is       52.0 secs

     End of self-consistent calculation

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

   -31.2675 -29.9751 -19.4274 -17.5491 -12.1700 -12.0579 -12.0579 -11.3005
   -10.0701 -10.0701  -5.8225  -5.8225

     highest occupied level (ev):    -5.8225

!    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 =     -86.04382247 Ry
     hartree contribution      =      45.32334894 Ry
     xc contribution           =     -13.60748516 Ry
     ewald contribution        =      -9.18736795 Ry

     total magnetization       =     0.00    -0.00     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 =     0.00000000    0.00000000    0.00013882
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00013882

     Total force =     0.000196     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        0.000000000   0.000000000  -1.169724511
O        0.000000000   0.000000000   1.169724511
End final coordinates



     Writing output data file o2_nc_mol.save

     init_run     :      1.14s CPU      2.26s WALL (       1 calls)
     electrons    :     35.60s CPU     45.65s WALL (       4 calls)
     update_pot   :      1.50s CPU      1.86s WALL (       3 calls)
     forces       :      1.26s CPU      1.43s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.12s CPU      0.30s WALL (       1 calls)
     potinit      :      0.44s CPU      0.95s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.36s CPU      7.67s WALL (      33 calls)
     sum_band     :     12.24s CPU     15.35s WALL (      33 calls)
     v_of_rho     :     12.64s CPU     16.09s WALL (      36 calls)
     newd         :      4.32s CPU      5.40s WALL (      36 calls)
     mix_rho      :      1.55s CPU      1.90s WALL (      33 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (      67 calls)
     cegterg      :      5.30s CPU      7.56s WALL (      33 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      33 calls)
     addusdens    :      8.48s CPU     10.11s WALL (      33 calls)

     Called by *egterg:
     h_psi        :      4.20s CPU      6.21s WALL (     114 calls)
     s_psi        :      0.14s CPU      0.16s WALL (     114 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      80 calls)
     cdiaghg      :      0.06s CPU      0.11s WALL (     109 calls)

     Called by h_psi:
     h_psi:pot    :      4.19s CPU      6.19s WALL (     114 calls)
     h_psi:calbec :      0.16s CPU      0.27s WALL (     114 calls)
     vloc_psi     :      3.87s CPU      5.77s WALL (     114 calls)
     add_vuspsi   :      0.16s CPU      0.15s WALL (     114 calls)

     General routines
     calbec       :      0.24s CPU      0.40s WALL (     163 calls)
     fft          :      7.95s CPU     12.13s WALL (    1706 calls)
     ffts         :      0.40s CPU      0.65s WALL (     276 calls)
     fftw         :      3.67s CPU      5.71s WALL (    5208 calls)
     interpolate  :      1.80s CPU      2.58s WALL (     276 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      5.86s CPU     11.43s WALL (    7190 calls)

     PWSCF        :    40.61s CPU        52.58s WALL


   This run was terminated on:  16:31:57   7Dec2016            

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