
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 0 

     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 uspp.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 Cu.pz-d-rrkjus.UPF: wavefunction(s)  3D renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     151     55                 3695     1243     283



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.7300  a.u.
     unit-cell volume          =      76.2053 (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     =      25.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   6.730000  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/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF
     MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
     Pseudo is Ultrasoft, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  3 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cu            11.00    63.55000     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=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.1875000
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.3750000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.1875000

     Dense  grid:     3695 G-vectors     FFT dimensions: (  24,  24,  24)

     Smooth grid:     1243 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       9.10 MB

     Initial potential from superposition of free atoms

     starting charge   10.99968, renormalised to   11.00000
     Starting wfc are    6 randomized atomic wfcs +    4 random wfc

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     3.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.9

     total cpu time spent up to now is        0.5 secs

     total energy              =     -87.71295693 Ry
     Harris-Foulkes estimate   =     -87.89694855 Ry
     estimated scf accuracy    <       0.24974181 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -87.79914610 Ry
     Harris-Foulkes estimate   =     -87.89634579 Ry
     estimated scf accuracy    <       0.19465293 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -87.83029076 Ry
     Harris-Foulkes estimate   =     -87.83088945 Ry
     estimated scf accuracy    <       0.00113514 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -87.83069561 Ry
     Harris-Foulkes estimate   =     -87.83070040 Ry
     estimated scf accuracy    <       0.00002849 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  1.5

     total cpu time spent up to now is        0.7 secs

     total energy              =     -87.83069538 Ry
     Harris-Foulkes estimate   =     -87.83069727 Ry
     estimated scf accuracy    <       0.00000453 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-08,  avg # of iterations =  1.1

     total cpu time spent up to now is        0.8 secs

     total energy              =     -87.83069606 Ry
     Harris-Foulkes estimate   =     -87.83069607 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.32E-10,  avg # of iterations =  1.5

     total cpu time spent up to now is        0.9 secs

     total energy              =     -87.83069607 Ry
     Harris-Foulkes estimate   =     -87.83069607 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-11,  avg # of iterations =  1.1

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   169 PWs)   bands (ev):

     4.9886  11.1850  11.1850  11.1850  12.0746  12.0746  38.8575  41.0126
    41.0126  41.0126

          k =-0.2500 0.2500-0.2500 (   156 PWs)   bands (ev):

     7.1531  10.9382  11.3554  11.3554  12.1663  12.1663  27.5234  38.3699
    38.3699  38.4662

          k = 0.5000-0.5000 0.5000 (   156 PWs)   bands (ev):

     9.1013  11.1517  11.1517  12.6884  12.6884  13.4640  18.6319  37.0229
    37.6064  37.6064

          k = 0.0000 0.5000 0.0000 (   165 PWs)   bands (ev):

     7.7919  10.4196  11.6191  11.9025  11.9025  12.3692  32.3364  32.3364
    33.7585  34.5388

          k = 0.7500-0.2500 0.7500 (   158 PWs)   bands (ev):

     9.7555  10.3165  11.2505  11.8788  12.7320  15.5212  21.5948  27.6704
    31.2986  35.1290

          k = 0.5000 0.0000 0.5000 (   164 PWs)   bands (ev):

     9.6198  10.6628  10.8812  11.7278  12.0749  14.1915  24.5904  26.0214
    35.8947  37.3859

          k = 0.0000-1.0000 0.0000 (   150 PWs)   bands (ev):

     9.2484   9.6935  12.6696  12.8423  12.8423  16.0621  22.1014  28.1776
    28.1776  32.9153

          k =-0.5000-1.0000 0.0000 (   156 PWs)   bands (ev):

    10.0175  10.6636  10.6636  12.0420  12.8429  20.9456  20.9456  23.1289
    24.0486  44.6507

     the Fermi energy is    15.2762 ev

!    total energy              =     -87.83069607 Ry
     Harris-Foulkes estimate   =     -87.83069607 Ry
     estimated scf accuracy    <          4.2E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -10.22276681 Ry
     hartree contribution      =      18.87925648 Ry
     xc contribution           =     -14.05431792 Ry
     ewald contribution        =     -82.43214134 Ry
     smearing contrib. (-TS)   =      -0.00072648 Ry

     convergence has been achieved in   8 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.60
   0.00000408  -0.00000000  -0.00000000          0.60     -0.00     -0.00
  -0.00000000   0.00000408   0.00000000         -0.00      0.60      0.00
  -0.00000000   0.00000000   0.00000408         -0.00      0.00      0.60


     Writing output data file pwscf.save

     init_run     :      0.38s CPU      0.38s WALL (       1 calls)
     electrons    :      0.48s CPU      0.50s WALL (       1 calls)
     stress       :      0.10s CPU      0.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.24s CPU      0.25s WALL (       8 calls)
     sum_band     :      0.14s CPU      0.14s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       9 calls)
     newd         :      0.09s CPU      0.09s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.01s WALL (     144 calls)
     cegterg      :      0.23s CPU      0.24s WALL (      64 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      64 calls)
     addusdens    :      0.09s CPU      0.08s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.15s CPU      0.16s WALL (     201 calls)
     s_psi        :      0.00s CPU      0.01s WALL (     201 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     129 calls)
     cdiaghg      :      0.05s CPU      0.04s WALL (     193 calls)

     Called by h_psi:
     h_psi:pot    :      0.15s CPU      0.16s WALL (     201 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     201 calls)
     vloc_psi     :      0.14s CPU      0.14s WALL (     201 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     201 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     273 calls)
     fft          :      0.01s CPU      0.02s WALL (      79 calls)
     ffts         :      0.00s CPU      0.00s WALL (      17 calls)
     fftw         :      0.13s CPU      0.14s WALL (    3790 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      17 calls)


     PWSCF        :     1.08s CPU         1.11s WALL


   This run was terminated on:  10:16: 1  12Jul2017            

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