
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:55:32 

     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

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         396     396    113                 8249     8249    1285
     Max         397     397    114                 8250     8250    1286
     Sum        1585    1585    453                32997    32997    5143



     bravais-lattice index     =            0
     lattice parameter (alat)  =       6.3306  a.u.
     unit-cell volume          =     342.3634 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            2
     number of electrons       =        36.00
     number of Kohn-Sham states=           22
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA-PW-PBX-PBC ( 1  4  3  4 0 0)

     celldm(1)=   6.330583  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) = (   1.558209   0.000000   0.000000 )  
               a(2) = (   0.000000   0.866025  -0.500000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.641762 -0.000000  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = ( -0.000000  0.577350  1.000000 )  


     PseudoPot. # 1 for Zn read from file:
     /home/pietro/espresso-svn/pseudo/Zn.pbe-d-hgh.UPF
     MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b
     Pseudo is Norm-conserving, Zval = 12.0
     Generated in analytical, separable form
     Using radial grid of 1201 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   0
                l(4) =   1
                l(5) =   1
                l(6) =   2

     PseudoPot. # 2 for  O read from file:
     /home/pietro/espresso-svn/pseudo/O.pbe-hgh.UPF
     MD5 check sum: 631417d4da25374a53828d646ac41374
     Pseudo is Norm-conserving, Zval =  6.0
     Generated in analytical, separable form
     Using radial grid of 1095 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Zn            12.00    65.40900     Zn( 1.00)
        O              6.00    15.99900      O( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Zn  tau(   1) = (   2.0109753   0.4879333  -0.0513605  )
         2           Zn  tau(   2) = (   1.2347174   0.1994734   0.4483222  )
         3           O   tau(   3) = (   1.0516790   0.4882872  -0.0518143  )
         4           O   tau(   4) = (   1.8302514   0.1998303   0.4488107  )

     number of k points=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000  -0.2886751  -0.5000000), wk =   0.2500000
        k(    3) = (   0.0000000  -0.5773503   0.0000000), wk =   0.2500000
        k(    4) = (  -0.3208812   0.0000000   0.0000000), wk =   0.2500000
        k(    5) = (  -0.3208812  -0.2886751  -0.5000000), wk =   0.2500000
        k(    6) = (  -0.3208812  -0.5773503   0.0000000), wk =   0.2500000
        k(    7) = (   0.0000000   0.2886751  -0.5000000), wk =   0.2500000
        k(    8) = (   0.3208812   0.2886751  -0.5000000), wk =   0.2500000

     Dense  grid:    32997 G-vectors     FFT dimensions: (  60,  40,  40)

     Estimated max dynamical RAM per process >      10.31Mb

     Estimated total allocated dynamical RAM >      41.24Mb

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000584

     starting charge   33.99999, renormalised to   36.00000

     negative rho (up, down):  6.185E-04 0.000E+00
     Starting wfc are random

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:    14.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 10.9

     negative rho (up, down):  2.644E-04 0.000E+00

     total cpu time spent up to now is        6.8 secs

     total energy              =    -256.98206427 Ry
     Harris-Foulkes estimate   =    -300.01990229 Ry
     estimated scf accuracy    <      63.76117934 Ry

     iteration #  2     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.2

     negative rho (up, down):  1.046E-04 0.000E+00

     total cpu time spent up to now is        9.5 secs

     total energy              =    -289.24345657 Ry
     Harris-Foulkes estimate   =    -306.58833134 Ry
     estimated scf accuracy    <      39.50788031 Ry

     iteration #  3     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.6

     negative rho (up, down):  4.569E-05 0.000E+00

     total cpu time spent up to now is       11.6 secs

     total energy              =    -292.57004897 Ry
     Harris-Foulkes estimate   =    -294.18830455 Ry
     estimated scf accuracy    <       5.70834648 Ry

     iteration #  4     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.9 secs

     total energy              =    -291.58870038 Ry
     Harris-Foulkes estimate   =    -292.77389588 Ry
     estimated scf accuracy    <       2.65918638 Ry

     iteration #  5     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.39E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.3 secs

     total energy              =    -291.62553654 Ry
     Harris-Foulkes estimate   =    -291.83043925 Ry
     estimated scf accuracy    <       0.34924451 Ry

     iteration #  6     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  9.70E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.9 secs

     total energy              =    -291.68001379 Ry
     Harris-Foulkes estimate   =    -291.75394162 Ry
     estimated scf accuracy    <       0.11113796 Ry

     iteration #  7     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.09E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       17.4 secs

     total energy              =    -291.72676631 Ry
     Harris-Foulkes estimate   =    -291.73982339 Ry
     estimated scf accuracy    <       0.06386586 Ry

     iteration #  8     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.77E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is       18.6 secs

     total energy              =    -291.71931148 Ry
     Harris-Foulkes estimate   =    -291.73029680 Ry
     estimated scf accuracy    <       0.02306509 Ry

     iteration #  9     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.41E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.0 secs

     total energy              =    -291.72345349 Ry
     Harris-Foulkes estimate   =    -291.72348962 Ry
     estimated scf accuracy    <       0.00012483 Ry

     iteration # 10     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.47E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is       21.3 secs

     total energy              =    -291.72347187 Ry
     Harris-Foulkes estimate   =    -291.72347289 Ry
     estimated scf accuracy    <       0.00002514 Ry

     iteration # 11     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.98E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.6 secs

     total energy              =    -291.72346053 Ry
     Harris-Foulkes estimate   =    -291.72347586 Ry
     estimated scf accuracy    <       0.00002616 Ry

     iteration # 12     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.98E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.1 secs

     total energy              =    -291.72346780 Ry
     Harris-Foulkes estimate   =    -291.72346905 Ry
     estimated scf accuracy    <       0.00000276 Ry

     iteration # 13     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.0 secs

     total energy              =    -291.72346832 Ry
     Harris-Foulkes estimate   =    -291.72346833 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    80.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.53E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4091 PWs)   bands (ev):

   -11.1660 -10.4576   1.4881   2.0852   2.0891   2.1159   2.3589   2.3625
     3.4428   3.4447   3.9405   3.9436   4.3170   6.6075   6.6098   7.0032
     7.3657   7.4393   7.4406  10.9641  15.1735  18.4982

          k = 0.0000-0.2887-0.5000 (  4146 PWs)   bands (ev):

   -10.5814 -10.3511   1.4798   1.5655   2.1080   2.2673   2.6777   2.6988
     3.2743   3.4852   3.5334   3.5472   3.8242   4.2938   4.6491   4.9269
     6.2140   6.3687  11.7418  13.4746  14.0763  14.6056

          k = 0.0000-0.5774 0.0000 (  4146 PWs)   bands (ev):

   -10.5826 -10.3502   1.4782   1.5681   2.1034   2.2693   2.6732   2.6986
     3.2742   3.4903   3.5323   3.5473   3.8241   4.2951   4.6477   4.9297
     6.2174   6.3713  11.7395  13.4750  14.0733  14.5962

          k =-0.3209 0.0000 0.0000 (  4084 PWs)   bands (ev):

   -10.8426 -10.7967   1.5762   1.6256   2.2067   2.2119   2.2497   2.2516
     3.8392   3.8398   3.8931   3.8947   5.3210   5.3781   7.0675   7.0679
     7.0781   7.0791   9.7570   9.7778  16.3174  16.3678

          k =-0.3209-0.2887-0.5000 (  4128 PWs)   bands (ev):

   -10.4721 -10.4271   1.0944   1.1151   2.4118   2.4229   2.4243   2.4707
     3.7004   3.7134   3.7485   3.7758   3.9625   3.9684   5.7745   5.8094
     6.1192   6.1280  12.0785  12.0826  14.5295  14.5462

          k =-0.3209-0.5774 0.0000 (  4128 PWs)   bands (ev):

   -10.4726 -10.4271   1.0952   1.1158   2.4142   2.4162   2.4238   2.4708
     3.7049   3.7116   3.7485   3.7756   3.9627   3.9681   5.7799   5.8084
     6.1209   6.1261  12.0790  12.0867  14.5235  14.5411

          k = 0.0000 0.2887-0.5000 (  4146 PWs)   bands (ev):

   -10.5826 -10.3501   1.4772   1.5670   2.1071   2.2675   2.6757   2.7013
     3.2734   3.4867   3.5336   3.5449   3.8226   4.2942   4.6510   4.9287
     6.2157   6.3713  11.7401  13.4782  14.0720  14.5938

          k = 0.3209 0.2887-0.5000 (  4128 PWs)   bands (ev):

   -10.4723 -10.4272   1.0946   1.1154   2.4135   2.4211   2.4260   2.4696
     3.7007   3.7132   3.7470   3.7744   3.9632   3.9693   5.7766   5.8110
     6.1181   6.1264  12.0825  12.0867  14.5227  14.5396

     the Fermi energy is     7.4647 ev

!    total energy              =    -291.72346833 Ry
     Harris-Foulkes estimate   =    -291.72346833 Ry
     estimated scf accuracy    <          8.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -128.87422635 Ry
     hartree contribution      =      98.76007137 Ry
     xc contribution           =     -48.50705154 Ry
     ewald contribution        =    -213.10415412 Ry
     smearing contrib. (-TS)   =       0.00189231 Ry

     convergence has been achieved in  14 iterations

     Writing output data file ZNO.save

     init_run     :      1.11s CPU      1.23s WALL (       1 calls)
     electrons    :     21.73s CPU     25.96s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.37s CPU      0.41s WALL (       1 calls)
     potinit      :      0.30s CPU      0.32s WALL (       1 calls)

     Called by electrons:
     c_bands      :     18.93s CPU     22.69s WALL (      14 calls)
     sum_band     :      2.35s CPU      2.76s WALL (      14 calls)
     v_of_rho     :      0.40s CPU      0.45s WALL (      15 calls)
     mix_rho      :      0.05s CPU      0.06s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.14s CPU      0.19s WALL (     232 calls)
     cegterg      :     18.63s CPU     22.26s WALL (     112 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     12.92s CPU     15.52s WALL (     432 calls)
     g_psi        :      0.04s CPU      0.04s WALL (     312 calls)
     cdiaghg      :      0.77s CPU      0.98s WALL (     424 calls)

     Called by h_psi:
     h_psi:pot    :     12.88s CPU     15.46s WALL (     432 calls)
     h_psi:calbec :      0.95s CPU      1.15s WALL (     432 calls)
     vloc_psi     :     11.12s CPU     13.43s WALL (     432 calls)
     add_vuspsi   :      0.81s CPU      0.89s WALL (     432 calls)

     General routines
     calbec       :      0.95s CPU      1.15s WALL (     432 calls)
     fft          :      0.18s CPU      0.21s WALL (     164 calls)
     fftw         :     12.55s CPU     15.09s WALL (   17678 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)

     Parallel routines
     fft_scatter  :      2.51s CPU      4.06s WALL (   17842 calls)

     PWSCF        :    23.04s CPU        27.43s WALL


   This run was terminated on:  16:55:59   7Dec2016            

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