
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:41 

     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

     Serial version
     Reading input from paw-atom_spin.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

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2587    2587    649                86907    86907   10849



     bravais-lattice index     =            2
     lattice parameter (alat)  =      25.0000  a.u.
     unit-cell volume          =    3906.2500 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         6.00
     number of Kohn-Sham states=            7
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=  25.000000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for  O read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF
     MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1095 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     1.00000      O( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.000

     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:    43454 G-vectors     FFT dimensions: (  64,  64,  64)

     Occupations read from input 

      Spin-up

        1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000

      Spin-down

        1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     Estimated max dynamical RAM per process >      92.56 MB
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  7.2920 (a.u.) for type    1

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000870
     Check: negative starting charge=(component2):   -0.000870

     starting charge    6.00001, renormalised to    6.00000

     negative rho (up, down):  8.702E-04 8.702E-04
     Starting wfc are    4 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:    54.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.5

     negative rho (up, down):  1.328E-03 1.380E-03

     total cpu time spent up to now is        3.8 secs

     total energy              =     -41.23975836 Ry
     Harris-Foulkes estimate   =     -41.12662497 Ry
     estimated scf accuracy    <       0.12608872 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.654E-03 2.078E-03

     total cpu time spent up to now is        5.2 secs

     total energy              =     -41.26329723 Ry
     Harris-Foulkes estimate   =     -41.24463683 Ry
     estimated scf accuracy    <       0.01288320 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-04,  avg # of iterations =  5.5

     negative rho (up, down):  1.679E-03 2.003E-03

     total cpu time spent up to now is        6.8 secs

     total energy              =     -41.26488669 Ry
     Harris-Foulkes estimate   =     -41.26494065 Ry
     estimated scf accuracy    <       0.00037770 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.29E-06,  avg # of iterations = 16.0

     negative rho (up, down):  1.727E-03 1.951E-03

     total cpu time spent up to now is        8.9 secs

     total energy              =     -41.26503014 Ry
     Harris-Foulkes estimate   =     -41.26500958 Ry
     estimated scf accuracy    <       0.00004846 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.08E-07,  avg # of iterations =  9.5

     negative rho (up, down):  1.729E-03 1.935E-03

     Magnetic moment per site:
     atom:    1    charge:    6.0000    magn:    2.0000    constr:    0.0000

     total cpu time spent up to now is       10.6 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):

   -24.9956 -10.7286 -10.7284  -8.6393  -0.6273   1.7928   1.7940

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


          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):

   -21.3864  -7.4226  -6.3284  -6.3250  -0.5090   1.9393   2.0639

     highest occupied, lowest unoccupied level (ev):    -7.4226   -6.3284

!    total energy              =     -41.26504020 Ry
     Harris-Foulkes estimate   =     -41.26503951 Ry
     estimated scf accuracy    <       0.00000038 Ry

     total all-electron energy =      -150.025786 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -38.87626429 Ry
     hartree contribution      =      20.87849610 Ry
     xc contribution           =      -6.69549985 Ry
     ewald contribution        =      -6.60220143 Ry
     one-center paw contrib.   =      -9.96957073 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.03 Bohr mag/cell

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save

     init_run     :      1.80s CPU      1.86s WALL (       1 calls)
     electrons    :      8.41s CPU      8.51s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.14s CPU      0.14s WALL (       1 calls)
     potinit      :      0.82s CPU      0.86s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.80s CPU      2.83s WALL (       5 calls)
     sum_band     :      1.00s CPU      1.01s WALL (       5 calls)
     v_of_rho     :      3.56s CPU      3.60s WALL (       6 calls)
     newd         :      0.38s CPU      0.39s WALL (       6 calls)
     PAW_pot      :      1.28s CPU      1.30s WALL (       6 calls)
     mix_rho      :      0.16s CPU      0.16s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (      22 calls)
     regterg      :      2.77s CPU      2.80s WALL (      10 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      10 calls)
     addusdens    :      0.39s CPU      0.40s WALL (       5 calls)

     Called by *egterg:
     h_psi        :      2.63s CPU      2.66s WALL (      87 calls)
     s_psi        :      0.02s CPU      0.02s WALL (      87 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      75 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      85 calls)

     Called by h_psi:
     h_psi:pot    :      2.63s CPU      2.66s WALL (      87 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (      87 calls)
     vloc_psi     :      2.58s CPU      2.60s WALL (      87 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (      87 calls)

     General routines
     calbec       :      0.05s CPU      0.05s WALL (      97 calls)
     fft          :      1.71s CPU      1.72s WALL (     146 calls)
     fftw         :      2.52s CPU      2.57s WALL (     376 calls)


     PWSCF        :    10.46s CPU        10.62s WALL


   This run was terminated on:  10:12:51  12Jul2017            

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