
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:38 

     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_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=            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  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)

     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=   -0.015596

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  1.560E-02 0.000E+00
     Starting wfc are    4 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:    33.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

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

     Davidson diagonalization with overlap
     ethr =  2.39E-07,  avg # of iterations = 19.0

     negative rho (up, down):  1.562E-02 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -40.13459252 Ry
     Harris-Foulkes estimate   =     -40.13458585 Ry
     estimated scf accuracy    <       0.00001500 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.564E-02 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -40.13459643 Ry
     Harris-Foulkes estimate   =     -40.13459691 Ry
     estimated scf accuracy    <       0.00000296 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.94E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.566E-02 0.000E+00

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

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

   -23.5460  -9.0372  -9.0372  -9.0372  -0.7522   1.7757

     highest occupied, lowest unoccupied level (ev):    -9.0372   -0.7522

!    total energy              =     -40.13459740 Ry
     Harris-Foulkes estimate   =     -40.13459712 Ry
     estimated scf accuracy    <       0.00000017 Ry

     total all-electron energy =      -148.934751 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -38.76759016 Ry
     hartree contribution      =      20.83143290 Ry
     xc contribution           =      -6.33183223 Ry
     ewald contribution        =      -6.60220143 Ry
     one-center paw contrib.   =      -9.26440648 Ry

     convergence has been achieved in   3 iterations

     Writing output data file pwscf.save

     init_run     :      0.91s CPU      0.92s WALL (       1 calls)
     electrons    :      1.60s CPU      1.63s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s WALL (       1 calls)
     potinit      :      0.11s CPU      0.11s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.83s CPU      0.84s WALL (       4 calls)
     sum_band     :      0.40s CPU      0.41s WALL (       4 calls)
     v_of_rho     :      0.20s CPU      0.20s WALL (       4 calls)
     newd         :      0.18s CPU      0.19s WALL (       4 calls)
     PAW_pot      :      0.04s CPU      0.04s WALL (       4 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (       9 calls)
     regterg      :      0.82s CPU      0.83s WALL (       4 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       4 calls)
     addusdens    :      0.20s CPU      0.20s WALL (       4 calls)

     Called by *egterg:
     h_psi        :      0.78s CPU      0.80s WALL (      33 calls)
     s_psi        :      0.00s CPU      0.01s WALL (      33 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      28 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      31 calls)

     Called by h_psi:
     h_psi:pot    :      0.78s CPU      0.80s WALL (      33 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      33 calls)
     vloc_psi     :      0.76s CPU      0.78s WALL (      33 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (      33 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (      37 calls)
     fft          :      0.32s CPU      0.31s WALL (      26 calls)
     fftw         :      0.76s CPU      0.77s WALL (     118 calls)


     PWSCF        :     2.81s CPU         2.85s WALL


   This run was terminated on:  10:12:41  12Jul2017            

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