
     Program PWSCF v.6.3 starts on  6Sep2018 at 12:40:16 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     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
               file Ag.pbe-dn-rrkjus_psl.0.1.UPF: wavefunction(s)  4D renormalized

     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          82      39     13                 1388      479      92
     Max          83      40     14                 1392      484      95
     Sum         661     313    109                11113     3839     749
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.7200  a.u.
     unit-cell volume          =     115.0249 (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     =      40.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=   7.720000  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 Ag read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ag.pbe-dn-rrkjus_psl.0.1.UPF
     MD5 check sum: 6329989e338bf9c1265fe6a4b55e1cb9
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1237 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ag            11.00   107.86820     Ag( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       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:    11113 G-vectors     FFT dimensions: (  32,  32,  32)

     Smooth grid:     3839 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       6.71 MB

     Estimated total dynamical RAM >      53.66 MB

     Initial potential from superposition of free atoms

     starting charge   10.99960, renormalised to   11.00000
     Starting wfcs are    9 randomized atomic wfcs +    1 random wfcs

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.2

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.15E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is        0.6 secs

     total energy              =     -94.92965229 Ry
     Harris-Foulkes estimate   =     -94.93096793 Ry
     estimated scf accuracy    <       0.00244343 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.6 secs

     total energy              =     -94.93023502 Ry
     Harris-Foulkes estimate   =     -94.93112648 Ry
     estimated scf accuracy    <       0.00165227 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -94.93061274 Ry
     Harris-Foulkes estimate   =     -94.93060204 Ry
     estimated scf accuracy    <       0.00001386 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.7 secs

     total energy              =     -94.93062658 Ry
     Harris-Foulkes estimate   =     -94.93062735 Ry
     estimated scf accuracy    <       0.00000267 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -94.93062674 Ry
     Harris-Foulkes estimate   =     -94.93062682 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -94.93062680 Ry
     Harris-Foulkes estimate   =     -94.93062680 Ry
     estimated scf accuracy    <          9.4E-10 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.50E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -94.93062680 Ry
     Harris-Foulkes estimate   =     -94.93062680 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.50E-12,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   513 PWs)   bands (ev):

     5.7544   8.2376   8.4454   8.4454   9.3324   9.3324  29.0700  30.9167
    33.2778  33.2778

          k =-0.3750 0.3750-0.1250 (   497 PWs)   bands (ev):

     7.1586   8.2710   8.6139   8.6864   9.3128  10.5776  23.0119  27.2622
    31.5897  33.9357

          k = 0.3750-0.3750 0.6250 (   487 PWs)   bands (ev):

     6.9736   8.1510   8.5418   9.3456  10.1869  13.3874  17.3277  27.9398
    29.5706  29.9753

          k = 0.1250-0.1250 0.3750 (   497 PWs)   bands (ev):

     6.7741   7.9294   8.6160   8.7539   9.3666   9.6472  26.2905  30.0091
    30.1629  32.6461

          k =-0.1250 0.6250 0.1250 (   488 PWs)   bands (ev):

     7.2050   7.4608   9.0067   9.3205  10.0582  11.1844  23.7145  26.5672
    26.7310  30.2529

          k = 0.6250-0.1250 0.8750 (   491 PWs)   bands (ev):

     7.3420   7.6377   8.5916   9.4672  10.2136  16.4535  18.9704  21.9382
    23.7465  32.8160

          k = 0.3750 0.1250 0.6250 (   490 PWs)   bands (ev):

     7.4364   8.0148   8.3493   9.1085   9.8802  12.8320  20.5011  24.9771
    27.3663  32.6418

          k =-0.1250-0.8750 0.1250 (   482 PWs)   bands (ev):

     6.8779   7.0503   9.7742   9.8707  10.2912  14.4949  21.1137  22.1590
    24.7545  30.2069

          k =-0.3750 0.3750 0.3750 (   492 PWs)   bands (ev):

     6.7930   8.3851   8.3851   9.9422   9.9422  10.6006  19.6008  29.4845
    31.8810  31.8810

          k = 0.3750-0.3750 1.1250 (   487 PWs)   bands (ev):

     7.4175   7.9825   8.6076   9.0439   9.9114  15.2875  18.1173  22.9324
    28.4058  30.0726

     the Fermi energy is    12.9939 ev

!    total energy              =     -94.93062680 Ry
     Harris-Foulkes estimate   =     -94.93062680 Ry
     estimated scf accuracy    <          1.8E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -0.76930960 Ry
     hartree contribution      =      13.39576923 Ry
     xc contribution           =     -35.69554311 Ry
     ewald contribution        =     -71.86118018 Ry
     smearing contrib. (-TS)   =      -0.00036313 Ry

     convergence has been achieved in   8 iterations

     Writing output data file Ag.save/
 
     init_run     :      0.09s CPU      0.09s WALL (       1 calls)
     electrons    :      0.33s CPU      0.34s 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)
     hinit0       :      0.07s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.21s CPU      0.22s WALL (       9 calls)
     sum_band     :      0.07s CPU      0.07s WALL (       9 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       9 calls)
     newd         :      0.03s CPU      0.03s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (     190 calls)
     cegterg      :      0.20s CPU      0.21s WALL (      90 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      90 calls)
     addusdens    :      0.04s CPU      0.04s WALL (       9 calls)

     Called by *egterg:
     h_psi        :      0.13s CPU      0.14s WALL (     334 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     334 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     234 calls)
     cdiaghg      :      0.05s CPU      0.06s WALL (     314 calls)

     Called by h_psi:
     h_psi:pot    :      0.13s CPU      0.14s WALL (     334 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     334 calls)
     vloc_psi     :      0.13s CPU      0.13s WALL (     334 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     334 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     424 calls)
     fft          :      0.01s CPU      0.01s WALL (     116 calls)
     ffts         :      0.00s CPU      0.00s WALL (      18 calls)
     fftw         :      0.14s CPU      0.15s WALL (    5804 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       9 calls)
 
     Parallel routines
     fft_scatt_xy :      0.01s CPU      0.02s WALL (    5938 calls)
     fft_scatt_yz :      0.06s CPU      0.06s WALL (    5938 calls)
 
     PWSCF        :      0.84s CPU      0.85s WALL

 
   This run was terminated on:  12:40:16   6Sep2018            

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