
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:43:44 

     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         289      49     18                 6454      457     102
     Max         290      50     19                 6456      460     104
     Sum        1159     199     73                25821     1837     411



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.9000  a.u.
     unit-cell volume          =      82.1273 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     700.0000  Ry
     convergence threshold     =      1.0E-09
     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)=   6.900000  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 Cu read from file:
     /home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF
     MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
     Pseudo is Projector augmented-wave + core cor, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1199 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   0
                l(4) =   0
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cu            11.00    63.54600     Cu( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     Dense  grid:    25821 G-vectors     FFT dimensions: (  45,  45,  45)

     Smooth grid:     1837 G-vectors     FFT dimensions: (  18,  18,  18)

     Estimated max dynamical RAM per process >       4.44Mb

     Estimated total allocated dynamical RAM >      17.76Mb

     Initial potential from superposition of free atoms

     starting charge   10.99972, renormalised to   11.00000
     Starting wfc are    9 randomized atomic wfcs +    1 random wfc
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:    14.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.8

     total cpu time spent up to now is        1.6 secs

     total energy              =    -213.10106152 Ry
     Harris-Foulkes estimate   =    -213.23336935 Ry
     estimated scf accuracy    <       0.12084954 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =    -213.10623632 Ry
     Harris-Foulkes estimate   =    -213.31655166 Ry
     estimated scf accuracy    <       0.16550622 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-03,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.2 secs

     total energy              =    -213.19853725 Ry
     Harris-Foulkes estimate   =    -213.20220290 Ry
     estimated scf accuracy    <       0.00590416 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.37E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -213.19988035 Ry
     Harris-Foulkes estimate   =    -213.19993334 Ry
     estimated scf accuracy    <       0.00006697 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.09E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -213.20004040 Ry
     Harris-Foulkes estimate   =    -213.20005851 Ry
     estimated scf accuracy    <       0.00000278 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.1 secs

     total energy              =    -213.20004480 Ry
     Harris-Foulkes estimate   =    -213.20004547 Ry
     estimated scf accuracy    <       0.00000309 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

     total energy              =    -213.20004441 Ry
     Harris-Foulkes estimate   =    -213.20004543 Ry
     estimated scf accuracy    <       0.00000094 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.53E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.7 secs

     total energy              =    -213.20004428 Ry
     Harris-Foulkes estimate   =    -213.20004463 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.92E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

     total energy              =    -213.20004442 Ry
     Harris-Foulkes estimate   =    -213.20004442 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.4 secs

     total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004444 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     total energy              =    -213.20004446 Ry
     Harris-Foulkes estimate   =    -213.20004445 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is        5.0 secs

     total energy              =    -213.20004430 Ry
     Harris-Foulkes estimate   =    -213.20004476 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        5.4 secs

     total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004445 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.7 secs

     total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004444 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.0 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   232 PWs)   bands (ev):

     6.2860  11.9304  12.1226  12.1226  12.7937  12.7937  34.3361  39.1702
    39.3019  39.3019

          k =-0.3750 0.3750-0.1250 (   223 PWs)   bands (ev):

     8.8891  11.6628  12.0768  12.3030  12.7706  13.4575  26.1029  31.5668
    39.0862  39.3205

          k = 0.3750-0.3750 0.6250 (   233 PWs)   bands (ev):

    10.3001  11.8120  12.1801  12.3522  13.3837  15.0787  19.3749  32.7500
    34.3617  36.2406

          k = 0.1250-0.1250 0.3750 (   228 PWs)   bands (ev):

     7.6804  11.6326  12.2353  12.3428  12.7085  13.0170  30.2036  34.6726
    36.6892  38.7703

          k =-0.1250 0.6250 0.1250 (   226 PWs)   bands (ev):

     9.7840  11.1772  12.2077  12.7584  13.3003  13.5601  27.0514  30.4191
    30.9700  35.1853

          k = 0.6250-0.1250 0.8750 (   227 PWs)   bands (ev):

    10.9324  11.1840  11.9340  12.8488  13.3986  18.2967  21.3876  24.8563
    27.0713  39.0237

          k = 0.3750 0.1250 0.6250 (   230 PWs)   bands (ev):

    10.4581  11.4743  11.7739  12.5583  13.1512  14.8035  23.0579  28.5928
    31.5990  39.3525

          k =-0.1250-0.8750 0.1250 (   228 PWs)   bands (ev):

    10.4331  10.8583  12.8991  13.1607  13.4532  16.2538  23.8390  25.2555
    28.8551  34.6214

          k =-0.3750 0.3750 0.3750 (   232 PWs)   bands (ev):

     9.5735  12.0668  12.0668  12.4009  13.2169  13.2169  21.8644  37.2255
    37.2255  37.4306

          k = 0.3750-0.3750 1.1250 (   230 PWs)   bands (ev):

    10.9144  11.4065  11.8868  12.5529  13.1959  17.0776  20.2236  26.0850
    32.7235  35.9654

     the Fermi energy is    14.8844 ev

!    total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004444 Ry
     estimated scf accuracy    <          7.5E-11 Ry

     total all-electron energy =     -3309.957062 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -31.85918815 Ry
     hartree contribution      =      15.00473674 Ry
     xc contribution           =     -19.53659651 Ry
     ewald contribution        =     -80.40120449 Ry
     one-center paw contrib.   =     -96.40760887 Ry
     smearing contrib. (-TS)   =      -0.00018316 Ry

     convergence has been achieved in  15 iterations

     Writing output data file copper.save

     init_run     :      0.54s CPU      0.75s WALL (       1 calls)
     electrons    :      3.77s CPU      4.78s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.14s CPU      0.18s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.82s CPU      1.08s WALL (      15 calls)
     sum_band     :      0.64s CPU      0.81s WALL (      15 calls)
     v_of_rho     :      0.40s CPU      0.48s WALL (      16 calls)
     newd         :      0.40s CPU      0.52s WALL (      16 calls)
     PAW_pot      :      1.59s CPU      1.99s WALL (      16 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      15 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.02s WALL (     310 calls)
     cegterg      :      0.79s CPU      1.04s WALL (     150 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     150 calls)
     addusdens    :      0.46s CPU      0.57s WALL (      15 calls)

     Called by *egterg:
     h_psi        :      0.57s CPU      0.73s WALL (     552 calls)
     s_psi        :      0.04s CPU      0.02s WALL (     552 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     392 calls)
     cdiaghg      :      0.13s CPU      0.19s WALL (     542 calls)

     Called by h_psi:
     h_psi:pot    :      0.57s CPU      0.73s WALL (     552 calls)
     h_psi:calbec :      0.06s CPU      0.04s WALL (     552 calls)
     vloc_psi     :      0.50s CPU      0.66s WALL (     552 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     552 calls)

     General routines
     calbec       :      0.06s CPU      0.05s WALL (     702 calls)
     fft          :      0.27s CPU      0.41s WALL (     252 calls)
     ffts         :      0.01s CPU      0.02s WALL (      31 calls)
     fftw         :      0.51s CPU      0.64s WALL (    9838 calls)
     interpolate  :      0.04s CPU      0.06s WALL (      31 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.24s CPU      0.46s WALL (   10121 calls)

     PWSCF        :     4.80s CPU         6.13s WALL


   This run was terminated on:  13:43:50   7Dec2016            

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