
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:25 

     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.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=            6
     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)

     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 =   2.0000000

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

     Occupations read from input 

        2.0000   1.3333   1.3333   1.3333   0.0000   0.0000

     Estimated max dynamical RAM per process >      67.40 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001740

     starting charge    6.00001, renormalised to    6.00000

     negative rho (up, down):  1.740E-03 0.000E+00
     Starting wfc are    4 atomic +    2 random wfc

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:    33.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

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

     Davidson diagonalization with overlap
     ethr =  2.40E-07,  avg # of iterations = 19.0

     negative rho (up, down):  1.671E-03 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -41.12631615 Ry
     Harris-Foulkes estimate   =     -41.12631550 Ry
     estimated scf accuracy    <       0.00001509 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.661E-03 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -41.12632096 Ry
     Harris-Foulkes estimate   =     -41.12632198 Ry
     estimated scf accuracy    <       0.00000403 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.71E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.649E-03 0.000E+00

     total cpu time spent up to now is        3.8 secs

     End of self-consistent calculation

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

   -23.7525  -8.8687  -8.8687  -8.8687  -0.5480   1.9244

     highest occupied, lowest unoccupied level (ev):    -8.8687   -0.5480

!    total energy              =     -41.12632185 Ry
     Harris-Foulkes estimate   =     -41.12632172 Ry
     estimated scf accuracy    <       0.00000014 Ry

     total all-electron energy =      -149.887068 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -38.80329828 Ry
     hartree contribution      =      20.74012229 Ry
     xc contribution           =      -6.48354887 Ry
     ewald contribution        =      -6.60220143 Ry
     one-center paw contrib.   =      -9.97739555 Ry

     convergence has been achieved in   3 iterations

     Writing output data file pwscf.save

     init_run     :      1.16s CPU      1.20s WALL (       1 calls)
     electrons    :      2.40s CPU      2.44s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s WALL (       1 calls)
     potinit      :      0.35s CPU      0.36s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.88s CPU      0.90s WALL (       4 calls)
     sum_band     :      0.42s CPU      0.43s WALL (       4 calls)
     v_of_rho     :      0.96s CPU      0.97s WALL (       4 calls)
     newd         :      0.17s CPU      0.19s WALL (       4 calls)
     PAW_pot      :      0.25s CPU      0.26s WALL (       4 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (       9 calls)
     regterg      :      0.88s CPU      0.89s WALL (       4 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       4 calls)
     addusdens    :      0.19s CPU      0.21s WALL (       4 calls)

     Called by *egterg:
     h_psi        :      0.83s CPU      0.85s WALL (      34 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      34 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      29 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      32 calls)

     Called by h_psi:
     h_psi:pot    :      0.83s CPU      0.85s WALL (      34 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      34 calls)
     vloc_psi     :      0.82s CPU      0.83s WALL (      34 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      34 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (      38 calls)
     fft          :      0.64s CPU      0.65s WALL (      54 calls)
     fftw         :      0.83s CPU      0.82s WALL (     120 calls)


     PWSCF        :     3.86s CPU         3.94s WALL


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

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