
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2:35 

     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-pbe.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.pbe-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-08
     mixing beta               =       0.2500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 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.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     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)

     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:    23917 G-vectors     FFT dimensions: (  45,  45,  45)

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

     Occupations read from input 

        2.0000   1.3333   1.3333   1.3333   0.0000   0.0000

     Estimated max dynamical RAM per process >      32.88 MB

     Initial potential from superposition of free atoms

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  7.581E-06 0.000E+00
     Starting wfc are    4 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:    14.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

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

     Davidson diagonalization with overlap
     ethr =  4.67E-06,  avg # of iterations =  8.0

     negative rho (up, down):  6.095E-06 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -31.37475517 Ry
     Harris-Foulkes estimate   =     -31.37474756 Ry
     estimated scf accuracy    <       0.00028240 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  4.71E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.238E-04 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -31.37479770 Ry
     Harris-Foulkes estimate   =     -31.37475971 Ry
     estimated scf accuracy    <       0.00012972 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.16E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.081E-04 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -31.37481772 Ry
     Harris-Foulkes estimate   =     -31.37480778 Ry
     estimated scf accuracy    <       0.00001219 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.03E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.175E-04 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -31.37481557 Ry
     Harris-Foulkes estimate   =     -31.37481854 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  3.0

     negative rho (up, down):  6.873E-05 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -31.37481448 Ry
     Harris-Foulkes estimate   =     -31.37481562 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.0

     negative rho (up, down):  4.480E-05 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -31.37481445 Ry
     Harris-Foulkes estimate   =     -31.37481448 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.0

     negative rho (up, down):  4.817E-06 0.000E+00

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

   -23.2953  -8.2858  -8.2858  -8.2858  -0.5478   4.3552

     highest occupied, lowest unoccupied level (ev):    -8.2858   -0.5478

!    total energy              =     -31.37481259 Ry
     Harris-Foulkes estimate   =     -31.37481445 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -31.90040418 Ry
     hartree contribution      =      17.20544027 Ry
     xc contribution           =      -6.46557768 Ry
     ewald contribution        =     -10.21427100 Ry

     convergence has been achieved in   7 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -14.46
  -0.00009827   0.00000000   0.00000000        -14.46      0.00      0.00
   0.00000000  -0.00009827   0.00000000          0.00    -14.46      0.00
   0.00000000   0.00000000  -0.00009827          0.00      0.00    -14.46


     Writing output data file pwscf.save

     init_run     :      0.58s CPU      0.59s WALL (       1 calls)
     electrons    :      1.25s CPU      1.32s WALL (       1 calls)
     stress       :      0.21s CPU      0.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.12s CPU      0.12s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.10s CPU      0.11s WALL (       8 calls)
     sum_band     :      0.28s CPU      0.29s WALL (       8 calls)
     v_of_rho     :      0.72s CPU      0.73s WALL (       8 calls)
     newd         :      0.15s CPU      0.16s WALL (       8 calls)
     mix_rho      :      0.06s CPU      0.05s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      17 calls)
     regterg      :      0.10s CPU      0.10s WALL (       8 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       8 calls)
     addusdens    :      0.17s CPU      0.18s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.07s CPU      0.08s WALL (      36 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      36 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      27 calls)
     rdiaghg      :      0.01s CPU      0.00s WALL (      34 calls)

     Called by h_psi:
     h_psi:pot    :      0.07s CPU      0.08s WALL (      36 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      36 calls)
     vloc_psi     :      0.07s CPU      0.08s WALL (      36 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      36 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (      45 calls)
     fft          :      0.40s CPU      0.42s WALL (     133 calls)
     ffts         :      0.01s CPU      0.01s WALL (      16 calls)
     fftw         :      0.07s CPU      0.07s WALL (     172 calls)
     interpolate  :      0.07s CPU      0.07s WALL (      16 calls)


     PWSCF        :     2.18s CPU         2.27s WALL


   This run was terminated on:  10: 2:37  12Jul2017            

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