
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:20 

     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-singlegrid.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         151     151     55                 1243     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     =     100.0000  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:     1243 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       3.28 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.005369

     starting charge   10.99968, renormalised to   11.00000

     negative rho (up, down):  5.369E-03 0.000E+00
     Starting wfc are    6 randomized atomic wfcs +    4 random wfc

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     1.9 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

     negative rho (up, down):  5.036E-03 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -87.73003204 Ry
     Harris-Foulkes estimate   =     -87.90531065 Ry
     estimated scf accuracy    <       0.23870458 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-03,  avg # of iterations =  2.0

     negative rho (up, down):  5.298E-03 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -87.81134828 Ry
     Harris-Foulkes estimate   =     -87.90261407 Ry
     estimated scf accuracy    <       0.18261468 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-03,  avg # of iterations =  1.0

     negative rho (up, down):  5.340E-03 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -87.84089473 Ry
     Harris-Foulkes estimate   =     -87.84140835 Ry
     estimated scf accuracy    <       0.00093197 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-06,  avg # of iterations =  3.0

     negative rho (up, down):  5.349E-03 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -87.84124411 Ry
     Harris-Foulkes estimate   =     -87.84125231 Ry
     estimated scf accuracy    <       0.00002927 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-07,  avg # of iterations =  1.5

     negative rho (up, down):  5.346E-03 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -87.84124415 Ry
     Harris-Foulkes estimate   =     -87.84124597 Ry
     estimated scf accuracy    <       0.00000406 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-08,  avg # of iterations =  1.1

     negative rho (up, down):  5.346E-03 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -87.84124473 Ry
     Harris-Foulkes estimate   =     -87.84124476 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.25E-10,  avg # of iterations =  1.5

     negative rho (up, down):  5.346E-03 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -87.84124474 Ry
     Harris-Foulkes estimate   =     -87.84124474 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-11,  avg # of iterations =  1.4

     negative rho (up, down):  5.346E-03 0.000E+00

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

     5.0030  11.1909  11.1909  11.1909  12.0776  12.0776  38.8742  41.0269
    41.0269  41.0269

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

     7.1674  10.9454  11.3607  11.3607  12.1696  12.1696  27.5336  38.3814
    38.3814  38.4800

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

     9.1119  11.1570  11.1570  12.6911  12.6911  13.4785  18.6388  37.0368
    37.6202  37.6202

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

     7.8059  10.4270  11.6242  11.9074  11.9074  12.3717  32.3488  32.3488
    33.7681  34.5476

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

     9.7647  10.3244  11.2576  11.8828  12.7347  15.5293  21.6049  27.6803
    31.3115  35.1390

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

     9.6318  10.6704  10.8872  11.7317  12.0794  14.1967  24.6002  26.0320
    35.9062  37.3977

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

     9.2570   9.7021  12.6715  12.8453  12.8453  16.0772  22.1077  28.1922
    28.1922  32.9215

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

    10.0250  10.6713  10.6713  12.0454  12.8459  20.9565  20.9565  23.1356
    24.0608  44.6629

     the Fermi energy is    15.2844 ev

!    total energy              =     -87.84124474 Ry
     Harris-Foulkes estimate   =     -87.84124474 Ry
     estimated scf accuracy    <          4.6E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -10.24324886 Ry
     hartree contribution      =      18.89755948 Ry
     xc contribution           =     -14.06268744 Ry
     ewald contribution        =     -82.43214143 Ry
     smearing contrib. (-TS)   =      -0.00072649 Ry

     convergence has been achieved in   8 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   93.36
   0.00063468   0.00000000   0.00000000         93.36      0.00      0.00
   0.00000000   0.00063468  -0.00000000          0.00     93.36     -0.00
   0.00000000  -0.00000000   0.00063468          0.00     -0.00     93.36


     Writing output data file pwscf.save

     init_run     :      0.29s CPU      0.29s WALL (       1 calls)
     electrons    :      0.33s CPU      0.34s WALL (       1 calls)
     stress       :      0.04s CPU      0.04s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.23s CPU      0.23s WALL (       8 calls)
     sum_band     :      0.07s CPU      0.07s WALL (       8 calls)
     v_of_rho     :      0.00s CPU      0.01s WALL (       9 calls)
     newd         :      0.04s CPU      0.03s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     144 calls)
     cegterg      :      0.22s CPU      0.22s WALL (      64 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      64 calls)
     addusdens    :      0.03s CPU      0.03s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.16s CPU      0.15s WALL (     203 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     203 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     131 calls)
     cdiaghg      :      0.03s CPU      0.04s WALL (     195 calls)

     Called by h_psi:
     h_psi:pot    :      0.16s CPU      0.15s WALL (     203 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     203 calls)
     vloc_psi     :      0.14s CPU      0.13s WALL (     203 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     203 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     275 calls)
     fft          :      0.00s CPU      0.00s WALL (      55 calls)
     fftw         :      0.16s CPU      0.14s WALL (    3796 calls)


     PWSCF        :     0.79s CPU         0.80s WALL


   This run was terminated on:  10:16:21  12Jul2017            

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