
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:51 

     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_lda.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  PZ   NOGX NOGC ( 1  1  0  0 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.pz-kjpaw.UPF
     MD5 check sum: bb913733245261b4623cea235e432065
     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):   -0.007798
     Check: negative starting charge=(component2):   -0.007798

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  7.798E-03 7.798E-03
     Starting wfc are    4 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:    47.4 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):  1.217E-02 6.988E-03

     total cpu time spent up to now is        2.6 secs

     total energy              =     -40.22330107 Ry
     Harris-Foulkes estimate   =     -40.13405336 Ry
     estimated scf accuracy    <       0.13513313 Ry

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

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.308E-02 4.522E-03

     total cpu time spent up to now is        3.4 secs

     total energy              =     -40.23102129 Ry
     Harris-Foulkes estimate   =     -40.23172131 Ry
     estimated scf accuracy    <       0.14375333 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.04 Bohr mag/cell

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.504E-02 5.125E-03

     total cpu time spent up to now is        4.2 secs

     total energy              =     -40.24138455 Ry
     Harris-Foulkes estimate   =     -40.23515297 Ry
     estimated scf accuracy    <       0.03839796 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.04 Bohr mag/cell

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.40E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.510E-02 5.495E-03

     total cpu time spent up to now is        5.0 secs

     total energy              =     -40.24250632 Ry
     Harris-Foulkes estimate   =     -40.24212684 Ry
     estimated scf accuracy    <       0.01704120 Ry

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

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-04,  avg # of iterations =  2.5

     negative rho (up, down):  1.524E-02 6.267E-03

     total cpu time spent up to now is        5.8 secs

     total energy              =     -40.24321961 Ry
     Harris-Foulkes estimate   =     -40.24261693 Ry
     estimated scf accuracy    <       0.01054675 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-04,  avg # of iterations =  2.5

     negative rho (up, down):  1.526E-02 7.493E-03

     total cpu time spent up to now is        6.7 secs

     total energy              =     -40.24382093 Ry
     Harris-Foulkes estimate   =     -40.24331320 Ry
     estimated scf accuracy    <       0.00446889 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.45E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.527E-02 8.447E-03

     total cpu time spent up to now is        7.5 secs

     total energy              =     -40.24403373 Ry
     Harris-Foulkes estimate   =     -40.24395186 Ry
     estimated scf accuracy    <       0.00067133 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-05,  avg # of iterations =  5.0

     negative rho (up, down):  1.525E-02 8.433E-03

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

     total cpu time spent up to now is        8.4 secs

     End of self-consistent calculation

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


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

   -24.7099 -10.7452 -10.7424  -8.9541  -0.7765   1.7327   1.7527

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


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

   -21.5484  -7.3103  -7.0683  -7.0666  -0.7277   1.8590   1.8777

     highest occupied, lowest unoccupied level (ev):    -7.3103   -7.0683

!    total energy              =     -40.24409102 Ry
     Harris-Foulkes estimate   =     -40.24409102 Ry
     estimated scf accuracy    <       0.00000079 Ry

     total all-electron energy =      -149.044245 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -38.82070381 Ry
     hartree contribution      =      20.94851403 Ry
     xc contribution           =      -6.51406119 Ry
     ewald contribution        =      -6.60220143 Ry
     one-center paw contrib.   =      -9.25563862 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     convergence has been achieved in   8 iterations

     Writing output data file pwscf.save

     init_run     :      1.26s CPU      1.29s WALL (       1 calls)
     electrons    :      6.78s CPU      6.90s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.12s CPU      0.13s WALL (       1 calls)
     potinit      :      0.26s CPU      0.27s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.55s CPU      2.58s WALL (       8 calls)
     sum_band     :      1.56s CPU      1.58s WALL (       8 calls)
     v_of_rho     :      1.53s CPU      1.54s WALL (       9 calls)
     newd         :      0.58s CPU      0.60s WALL (       9 calls)
     PAW_pot      :      0.40s CPU      0.40s WALL (       9 calls)
     mix_rho      :      0.33s CPU      0.32s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.06s WALL (      34 calls)
     regterg      :      2.50s CPU      2.53s WALL (      16 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      16 calls)
     addusdens    :      0.62s CPU      0.63s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      2.42s CPU      2.43s WALL (      57 calls)
     s_psi        :      0.02s CPU      0.02s WALL (      57 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      39 calls)
     rdiaghg      :      0.02s CPU      0.01s WALL (      55 calls)

     Called by h_psi:
     h_psi:pot    :      2.41s CPU      2.42s WALL (      57 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (      57 calls)
     vloc_psi     :      2.35s CPU      2.36s WALL (      57 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (      57 calls)

     General routines
     calbec       :      0.05s CPU      0.05s WALL (      73 calls)
     fft          :      1.09s CPU      1.11s WALL (      95 calls)
     fftw         :      2.54s CPU      2.51s WALL (     398 calls)


     PWSCF        :     8.28s CPU         8.44s WALL


   This run was terminated on:  10:13: 0  12Jul2017            

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