
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:59: 9 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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         579      99     36                12910      917     205
     Max         580     100     37                12911      920     206
     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 >       8.69MB

     Estimated total allocated dynamical RAM >      17.38MB

     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:    20.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.7

     total cpu time spent up to now is        1.5 secs

     total energy              =    -213.10075226 Ry
     Harris-Foulkes estimate   =    -213.23331528 Ry
     estimated scf accuracy    <       0.12103811 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        1.8 secs

     total energy              =    -213.10608291 Ry
     Harris-Foulkes estimate   =    -213.31686703 Ry
     estimated scf accuracy    <       0.16593256 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        2.0 secs

     total energy              =    -213.19854794 Ry
     Harris-Foulkes estimate   =    -213.20219003 Ry
     estimated scf accuracy    <       0.00587342 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =    -213.19988036 Ry
     Harris-Foulkes estimate   =    -213.19993438 Ry
     estimated scf accuracy    <       0.00006744 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     total energy              =    -213.20004036 Ry
     Harris-Foulkes estimate   =    -213.20005890 Ry
     estimated scf accuracy    <       0.00000287 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.9 secs

     total energy              =    -213.20004488 Ry
     Harris-Foulkes estimate   =    -213.20004551 Ry
     estimated scf accuracy    <       0.00000298 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =    -213.20004440 Ry
     Harris-Foulkes estimate   =    -213.20004547 Ry
     estimated scf accuracy    <       0.00000100 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.09E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =    -213.20004427 Ry
     Harris-Foulkes estimate   =    -213.20004463 Ry
     estimated scf accuracy    <       0.00000056 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.13E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.8 secs

     total energy              =    -213.20004442 Ry
     Harris-Foulkes estimate   =    -213.20004442 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.1 secs

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

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.4 secs

     total energy              =    -213.20004443 Ry
     Harris-Foulkes estimate   =    -213.20004444 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     total energy              =    -213.20004443 Ry
     Harris-Foulkes estimate   =    -213.20004447 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.0 secs

     total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004445 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

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

     6.2860  11.9304  12.1227  12.1227  12.7938  12.7938  34.3361  39.1702
    39.3020  39.3020

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

     8.8891  11.6628  12.0769  12.3031  12.7707  13.4576  26.1029  31.5668
    39.0862  39.3205

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

    10.3001  11.8121  12.1802  12.3522  13.3837  15.0788  19.3749  32.7500
    34.3617  36.2406

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

     7.6804  11.6327  12.2353  12.3429  12.7086  13.0171  30.2036  34.6726
    36.6893  38.7703

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

     9.7840  11.1772  12.2078  12.7585  13.3004  13.5602  27.0514  30.4192
    30.9700  35.1853

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

    10.9325  11.1841  11.9340  12.8489  13.3986  18.2968  21.3876  24.8564
    27.0713  39.0237

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

    10.4581  11.4744  11.7740  12.5584  13.1513  14.8036  23.0579  28.5928
    31.5990  39.3525

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

    10.4332  10.8584  12.8992  13.1608  13.4532  16.2538  23.8391  25.2555
    28.8551  34.6214

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

     9.5735  12.0669  12.0669  12.4009  13.2170  13.2170  21.8644  37.2255
    37.2255  37.4306

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

    10.9144  11.4066  11.8869  12.5530  13.1960  17.0777  20.2236  26.0851
    32.7235  35.9654

     the Fermi energy is    14.8845 ev

!    total energy              =    -213.20004444 Ry
     Harris-Foulkes estimate   =    -213.20004444 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     total all-electron energy =     -3309.957062 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -31.85905663 Ry
     hartree contribution      =      15.00466203 Ry
     xc contribution           =     -19.53657646 Ry
     ewald contribution        =     -80.40120449 Ry
     one-center paw contrib.   =     -96.40768572 Ry
     smearing contrib. (-TS)   =      -0.00018318 Ry

     convergence has been achieved in  14 iterations

     Writing output data file copper.save

     init_run     :      0.91s CPU      0.92s WALL (       1 calls)
     electrons    :      3.97s CPU      4.11s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.16s CPU      0.16s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.67s CPU      0.68s WALL (      14 calls)
     sum_band     :      0.68s CPU      0.73s WALL (      14 calls)
     v_of_rho     :      0.48s CPU      0.48s WALL (      15 calls)
     newd         :      0.52s CPU      0.56s WALL (      15 calls)
     PAW_pot      :      1.73s CPU      1.78s WALL (      15 calls)
     mix_rho      :      0.03s CPU      0.03s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     290 calls)
     cegterg      :      0.64s CPU      0.66s WALL (     140 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     140 calls)
     addusdens    :      0.50s CPU      0.55s WALL (      14 calls)

     Called by *egterg:
     h_psi        :      0.48s CPU      0.50s WALL (     506 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     506 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     356 calls)
     cdiaghg      :      0.09s CPU      0.09s WALL (     496 calls)

     Called by h_psi:
     h_psi:pot    :      0.48s CPU      0.50s WALL (     506 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     506 calls)
     vloc_psi     :      0.44s CPU      0.46s WALL (     506 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     506 calls)

     General routines
     calbec       :      0.03s CPU      0.02s WALL (     646 calls)
     fft          :      0.20s CPU      0.22s WALL (     236 calls)
     ffts         :      0.01s CPU      0.01s WALL (      29 calls)
     fftw         :      0.40s CPU      0.44s WALL (    9248 calls)
     interpolate  :      0.03s CPU      0.04s WALL (      29 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.08s CPU      0.11s WALL (    9513 calls)

     PWSCF        :     5.16s CPU         5.32s WALL


   This run was terminated on:  14:59:14   7Feb2017            

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