
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15: 2:29 

     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
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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

     gamma-point specific algorithms are used

     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         840     419    104                36744    13005    1648
     Max         842     422    106                36750    13010    1658
     Sum        3365    1685    421               146989    52035    6619



     bravais-lattice index     =            1
     lattice parameter (alat)  =      14.0000  a.u.
     unit-cell volume          =    2744.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         6.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      27.0000  Ry
     charge density cutoff     =     216.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.2500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  14.000000  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    15.99994     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.500

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0000000   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:    73495 G-vectors     FFT dimensions: (  72,  72,  72)

     Smooth grid:    26018 G-vectors     FFT dimensions: (  48,  48,  48)

     Occupations read from input 

      Spin-up

        1.0000   1.0000   1.0000   1.0000   0.0000   0.0000

      Spin-down

        1.0000   0.3333   0.3333   0.3333   0.0000   0.0000

     Estimated max dynamical RAM per process >      23.77Mb

     Estimated total allocated dynamical RAM >      95.08Mb
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  5.7750 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  2.318E-05 7.728E-06
     Starting wfc are    4 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:    25.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

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

     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  1.5

     negative rho (up, down):  3.253E-05 1.429E-05

     total cpu time spent up to now is        1.3 secs

     total energy              =     -31.48807253 Ry
     Harris-Foulkes estimate   =     -31.47571603 Ry
     estimated scf accuracy    <       0.01335043 Ry

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

     iteration #  2     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.23E-04,  avg # of iterations =  1.0

     negative rho (up, down):  9.878E-04 1.102E-03

     total cpu time spent up to now is        1.8 secs

     total energy              =     -31.50377219 Ry
     Harris-Foulkes estimate   =     -31.48813419 Ry
     estimated scf accuracy    <       0.00756381 Ry

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

     iteration #  3     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.26E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.171E-04 9.226E-04

     total cpu time spent up to now is        2.2 secs

     total energy              =     -31.50423735 Ry
     Harris-Foulkes estimate   =     -31.50426354 Ry
     estimated scf accuracy    <       0.00023510 Ry

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

     iteration #  4     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  3.92E-06,  avg # of iterations =  8.0

     negative rho (up, down):  4.101E-04 5.695E-04

     total cpu time spent up to now is        2.7 secs

     total energy              =     -31.50433654 Ry
     Harris-Foulkes estimate   =     -31.50430598 Ry
     estimated scf accuracy    <       0.00000937 Ry

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

     iteration #  5     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.56E-07,  avg # of iterations =  1.5

     negative rho (up, down):  1.733E-04 3.151E-04

     total cpu time spent up to now is        3.1 secs

     total energy              =     -31.50434158 Ry
     Harris-Foulkes estimate   =     -31.50433814 Ry
     estimated scf accuracy    <       0.00000599 Ry

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

     iteration #  6     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  9.98E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.249E-04 2.222E-04

     total cpu time spent up to now is        3.5 secs

     total energy              =     -31.50434276 Ry
     Harris-Foulkes estimate   =     -31.50434442 Ry
     estimated scf accuracy    <       0.00000043 Ry

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

     iteration #  7     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  7.10E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.029E-04 1.589E-04

     total cpu time spent up to now is        4.0 secs

     total energy              =     -31.50434198 Ry
     Harris-Foulkes estimate   =     -31.50434288 Ry
     estimated scf accuracy    <       0.00000004 Ry

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

     iteration #  8     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  6.32E-10,  avg # of iterations =  1.5

     negative rho (up, down):  9.069E-05 1.151E-04

     total cpu time spent up to now is        4.4 secs

     total energy              =     -31.50434187 Ry
     Harris-Foulkes estimate   =     -31.50434199 Ry
     estimated scf accuracy    <       0.00000002 Ry

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

     iteration #  9     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  3.09E-10,  avg # of iterations =  2.0

     negative rho (up, down):  8.019E-05 4.386E-05

     Magnetic moment per site:
     atom:    1    charge:    5.9995    magn:    2.0001    constr:    0.0000

     total cpu time spent up to now is        4.9 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  3310 PWs)   bands (ev):

   -25.0597 -10.0346 -10.0346 -10.0346  -0.5792   2.1166

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


          k = 0.0000 0.0000 0.0000 (  3310 PWs)   bands (ev):

   -21.6728  -6.8528  -6.8528  -6.8528  -0.4733   2.2745

     highest occupied, lowest unoccupied level (ev):    -6.8528   -0.5792

!    total energy              =     -31.50434356 Ry
     Harris-Foulkes estimate   =     -31.50434187 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -37.61410357 Ry
     hartree contribution      =      20.01361910 Ry
     xc contribution           =      -6.60795125 Ry
     ewald contribution        =      -7.29590784 Ry

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

     convergence has been achieved in   9 iterations

     Writing output data file pwscf.save

     init_run     :      0.63s CPU      0.70s WALL (       1 calls)
     electrons    :      3.97s CPU      4.13s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.34s CPU      0.36s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.30s CPU      0.31s WALL (      10 calls)
     sum_band     :      0.79s CPU      0.85s WALL (      10 calls)
     v_of_rho     :      2.51s CPU      2.58s WALL (      10 calls)
     newd         :      0.27s CPU      0.29s WALL (      10 calls)
     mix_rho      :      0.19s CPU      0.21s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      42 calls)
     regterg      :      0.29s CPU      0.30s WALL (      20 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      20 calls)
     addusdens    :      0.42s CPU      0.44s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      0.25s CPU      0.25s WALL (      75 calls)
     s_psi        :      0.00s CPU      0.01s WALL (      75 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      53 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      71 calls)

     Called by h_psi:
     h_psi:pot    :      0.25s CPU      0.25s WALL (      75 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      75 calls)
     vloc_psi     :      0.24s CPU      0.24s WALL (      75 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      75 calls)

     General routines
     calbec       :      0.02s CPU      0.01s WALL (      95 calls)
     fft          :      1.24s CPU      1.35s WALL (     307 calls)
     ffts         :      0.05s CPU      0.05s WALL (      40 calls)
     fftw         :      0.23s CPU      0.22s WALL (     398 calls)
     interpolate  :      0.26s CPU      0.26s WALL (      40 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.68s CPU      0.76s WALL (     745 calls)

     PWSCF        :     4.72s CPU         4.96s WALL


   This run was terminated on:  15: 2:34   6Dec2016            

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