
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 2 

     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-cg.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-06
     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
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -87.73383525 Ry
     Harris-Foulkes estimate   =     -87.88894098 Ry
     estimated scf accuracy    <       0.21043854 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.91E-03,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.6 secs

     total energy              =     -87.80512523 Ry
     Harris-Foulkes estimate   =     -87.87701722 Ry
     estimated scf accuracy    <       0.14002542 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.27E-03,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.7 secs

     total energy              =     -87.83048558 Ry
     Harris-Foulkes estimate   =     -87.83054982 Ry
     estimated scf accuracy    <       0.00013913 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.26E-06,  avg # of iterations =  5.7

     total cpu time spent up to now is        0.8 secs

     total energy              =     -87.83068764 Ry
     Harris-Foulkes estimate   =     -87.83070438 Ry
     estimated scf accuracy    <       0.00003556 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  3.23E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

     4.9885  11.1832  11.1832  11.1832  12.0727  12.0727  38.8576  41.0125
    41.0126  41.0127

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

     7.1529  10.9366  11.3536  11.3536  12.1644  12.1644  27.5230  38.3696
    38.3696  38.4664

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

     9.1001  11.1500  11.1500  12.6864  12.6864  13.4640  18.6309  37.0231
    37.6062  37.6062

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

     7.7918  10.4179  11.6175  11.9007  11.9007  12.3673  32.3362  32.3362
    33.7584  34.5384

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

     9.7543  10.3151  11.2490  11.8770  12.7300  15.5203  21.5943  27.6700
    31.2983  35.1288

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

     9.6191  10.6612  10.8796  11.7261  12.0730  14.1901  24.5899  26.0210
    35.8944  37.3857

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

     9.2472   9.6920  12.6677  12.8403  12.8403  16.0620  22.1007  28.1775
    28.1775  32.9147

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

    10.0161  10.6620  10.6620  12.0402  12.8409  20.9451  20.9451  23.1284
    24.0481  44.6517

     the Fermi energy is    15.2754 ev

!    total energy              =     -87.83069594 Ry
     Harris-Foulkes estimate   =     -87.83069595 Ry
     estimated scf accuracy    <       0.00000013 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -10.22416214 Ry
     hartree contribution      =      18.88100792 Ry
     xc contribution           =     -14.05467389 Ry
     ewald contribution        =     -82.43214134 Ry
     smearing contrib. (-TS)   =      -0.00072648 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save

     init_run     :      0.39s CPU      0.39s WALL (       1 calls)
     electrons    :      0.38s CPU      0.40s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.22s CPU      0.23s WALL (       5 calls)
     sum_band     :      0.10s CPU      0.09s WALL (       5 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       6 calls)
     newd         :      0.07s CPU      0.06s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      88 calls)
     ccgdiagg     :      0.16s CPU      0.19s WALL (      40 calls)
     wfcrot       :      0.07s CPU      0.05s WALL (      40 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      40 calls)
     addusdens    :      0.05s CPU      0.05s WALL (       5 calls)

     Called by *cgdiagg:
     h_psi        :      0.16s CPU      0.18s WALL (    1338 calls)
     s_psi        :      0.02s CPU      0.02s WALL (    2636 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      40 calls)

     Called by h_psi:
     h_psi:pot    :      0.16s CPU      0.18s WALL (    1338 calls)
     h_psi:calbec :      0.03s CPU      0.01s WALL (    1338 calls)
     vloc_psi     :      0.12s CPU      0.16s WALL (    1338 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (    1338 calls)
     h_1psi       :      0.13s CPU      0.15s WALL (    1298 calls)

     General routines
     calbec       :      0.04s CPU      0.02s WALL (    2676 calls)
     fft          :      0.00s CPU      0.02s WALL (      49 calls)
     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
     fftw         :      0.11s CPU      0.14s WALL (    3796 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      11 calls)


     PWSCF        :     0.89s CPU         0.92s WALL


   This run was terminated on:  10:16: 3  12Jul2017            

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