
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 7: 7 

     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 eval_infix-2.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)

     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):  1.042E-05 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:    12.8 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 =  4.63E-06,  avg # of iterations =  8.0

     negative rho (up, down):  8.610E-06 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -31.29442832 Ry
     Harris-Foulkes estimate   =     -31.29443512 Ry
     estimated scf accuracy    <       0.00028054 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  4.68E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.189E-04 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -31.29444080 Ry
     Harris-Foulkes estimate   =     -31.29443336 Ry
     estimated scf accuracy    <       0.00012407 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.07E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.078E-04 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -31.29445412 Ry
     Harris-Foulkes estimate   =     -31.29445131 Ry
     estimated scf accuracy    <       0.00001255 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.09E-07,  avg # of iterations =  2.0

     negative rho (up, down):  7.079E-06 0.000E+00

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

   -23.0773  -8.4543  -8.4543  -8.4542  -0.4304   4.4889

     highest occupied, lowest unoccupied level (ev):    -8.4542   -0.4304

!    total energy              =     -31.29446109 Ry
     Harris-Foulkes estimate   =     -31.29445540 Ry
     estimated scf accuracy    <       0.00000027 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -31.95314397 Ry
     hartree contribution      =      17.14603573 Ry
     xc contribution           =      -6.27308185 Ry
     ewald contribution        =     -10.21427100 Ry

     convergence has been achieved in   4 iterations

     Writing output data file pwscf.save

     init_run     :      0.50s CPU      0.52s WALL (       1 calls)
     electrons    :      0.39s CPU      0.41s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.06s CPU      0.06s WALL (       5 calls)
     sum_band     :      0.16s CPU      0.16s WALL (       5 calls)
     v_of_rho     :      0.08s CPU      0.08s WALL (       5 calls)
     newd         :      0.10s CPU      0.10s WALL (       5 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      11 calls)
     regterg      :      0.06s CPU      0.06s WALL (       5 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       5 calls)
     addusdens    :      0.09s CPU      0.10s WALL (       5 calls)

     Called by *egterg:
     h_psi        :      0.04s CPU      0.05s WALL (      26 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      26 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      20 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      24 calls)

     Called by h_psi:
     h_psi:pot    :      0.04s CPU      0.05s WALL (      26 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      26 calls)
     vloc_psi     :      0.04s CPU      0.04s WALL (      26 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      26 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      31 calls)
     fft          :      0.10s CPU      0.12s WALL (      44 calls)
     ffts         :      0.00s CPU      0.01s WALL (      10 calls)
     fftw         :      0.03s CPU      0.04s WALL (     111 calls)
     interpolate  :      0.04s CPU      0.04s WALL (      10 calls)


     PWSCF        :     1.04s CPU         1.07s WALL


   This run was terminated on:  10: 7: 8  12Jul2017            

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