
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 1:27 

     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 atom-lsda.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
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1597     793    193                47833    16879    2103



     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    1000.0000 (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     =      25.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.2500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     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/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     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            0.000

     48 Sym. Ops., with inversion, 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:    23917 G-vectors     FFT dimensions: (  45,  45,  45)

     Smooth grid:     8440 G-vectors     FFT dimensions: (  32,  32,  32)

     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 >      44.22 MB
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  4.1250 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  5.210E-06 5.210E-06
     Starting wfc are    4 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    17.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.5

     negative rho (up, down):  5.100E-06 3.581E-06

     total cpu time spent up to now is        0.9 secs

     total energy              =     -31.33922025 Ry
     Harris-Foulkes estimate   =     -31.29443486 Ry
     estimated scf accuracy    <       0.07324477 Ry

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

     iteration #  2     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.22E-03,  avg # of iterations =  1.0

     negative rho (up, down):  5.365E-03 8.218E-03

     total cpu time spent up to now is        1.0 secs

     total energy              =     -31.39998947 Ry
     Harris-Foulkes estimate   =     -31.33960662 Ry
     estimated scf accuracy    <       0.04369024 Ry

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

     iteration #  3     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  7.28E-04,  avg # of iterations =  1.5

     negative rho (up, down):  4.067E-03 5.846E-03

     total cpu time spent up to now is        1.2 secs

     total energy              =     -31.40417466 Ry
     Harris-Foulkes estimate   =     -31.40393928 Ry
     estimated scf accuracy    <       0.00032025 Ry

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

     iteration #  4     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  5.34E-06,  avg # of iterations =  7.0

     negative rho (up, down):  3.134E-03 3.859E-03

     total cpu time spent up to now is        1.4 secs

     total energy              =     -31.40453862 Ry
     Harris-Foulkes estimate   =     -31.40429094 Ry
     estimated scf accuracy    <       0.00005384 Ry

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

     iteration #  5     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  8.97E-07,  avg # of iterations =  1.5

     negative rho (up, down):  2.271E-03 2.501E-03

     total cpu time spent up to now is        1.6 secs

     total energy              =     -31.40462010 Ry
     Harris-Foulkes estimate   =     -31.40455441 Ry
     estimated scf accuracy    <       0.00001083 Ry

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

     iteration #  6     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.81E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.520E-03 1.698E-03

     total cpu time spent up to now is        1.8 secs

     total energy              =     -31.40464505 Ry
     Harris-Foulkes estimate   =     -31.40462256 Ry
     estimated scf accuracy    <       0.00000267 Ry

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

     iteration #  7     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  4.45E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.465E-05 2.309E-07

     Magnetic moment per site:
     atom:    1    charge:    5.9925    magn:    1.9992    constr:    0.0000

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  1052 PWs)   bands (ev):

   -24.3321  -9.6433  -9.6432  -9.6432  -0.4597   4.4805

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


          k = 0.0000 0.0000 0.0000 (  1052 PWs)   bands (ev):

   -21.1127  -6.6334  -6.6334  -6.6334  -0.3151   4.5500

     highest occupied, lowest unoccupied level (ev):    -6.6334   -0.4597

!    total energy              =     -31.40468356 Ry
     Harris-Foulkes estimate   =     -31.40464559 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -32.01483433 Ry
     hartree contribution      =      17.23601599 Ry
     xc contribution           =      -6.41159421 Ry
     ewald contribution        =     -10.21427100 Ry

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

     convergence has been achieved in   7 iterations

     Writing output data file pwscf.save

     init_run     :      0.60s CPU      0.60s WALL (       1 calls)
     electrons    :      1.31s CPU      1.33s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.09s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.16s CPU      0.16s WALL (       7 calls)
     sum_band     :      0.39s CPU      0.41s WALL (       7 calls)
     v_of_rho     :      0.45s CPU      0.46s WALL (       8 calls)
     newd         :      0.20s CPU      0.20s WALL (       8 calls)
     mix_rho      :      0.10s CPU      0.09s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      30 calls)
     regterg      :      0.16s CPU      0.15s WALL (      14 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      14 calls)
     addusdens    :      0.23s CPU      0.23s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      0.12s CPU      0.12s WALL (      59 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      59 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      43 calls)
     rdiaghg      :      0.02s CPU      0.01s WALL (      57 calls)

     Called by h_psi:
     h_psi:pot    :      0.12s CPU      0.12s WALL (      59 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (      59 calls)
     vloc_psi     :      0.12s CPU      0.11s WALL (      59 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      59 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      73 calls)
     fft          :      0.32s CPU      0.35s WALL (     125 calls)
     ffts         :      0.02s CPU      0.02s WALL (      30 calls)
     fftw         :      0.12s CPU      0.11s WALL (     300 calls)
     interpolate  :      0.11s CPU      0.12s WALL (      30 calls)


     PWSCF        :     2.05s CPU         2.08s WALL


   This run was terminated on:  10: 1:29  12Jul2017            

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