
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:35 

     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 uspp2.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 Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         421     139     55                 5601     1067     259



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.4800  a.u.
     unit-cell volume          =      68.0244 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     288.0000  Ry
     convergence threshold     =      1.0E-08
     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)=   6.480000  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 Ni read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF
     MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1203 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
        Ni            10.00    58.69000     Ni( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ni  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:     5601 G-vectors     FFT dimensions: (  25,  25,  25)

     Smooth grid:     1067 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >      21.00 MB

     Check: negative/imaginary core charge=   -0.000015    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99966, renormalised to   10.00000
     Starting wfc are    6 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     5.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.5

     total cpu time spent up to now is        1.0 secs

     total energy              =     -85.54724632 Ry
     Harris-Foulkes estimate   =     -85.80469052 Ry
     estimated scf accuracy    <       0.33391620 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.61343414 Ry
     Harris-Foulkes estimate   =     -85.86500330 Ry
     estimated scf accuracy    <       0.56551284 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-03,  avg # of iterations =  1.5

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.71786786 Ry
     Harris-Foulkes estimate   =     -85.71785192 Ry
     estimated scf accuracy    <       0.00004857 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.86E-07,  avg # of iterations =  3.8

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.71843218 Ry
     Harris-Foulkes estimate   =     -85.71843759 Ry
     estimated scf accuracy    <       0.00002380 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.38E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.71843183 Ry
     Harris-Foulkes estimate   =     -85.71843353 Ry
     estimated scf accuracy    <       0.00000409 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -85.71843215 Ry
     Harris-Foulkes estimate   =     -85.71843215 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.11E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.4061  12.8548  13.1633  13.1633  14.2549  14.2549  37.3013  41.0705
    43.4737

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.2813  12.4200  13.0907  13.4548  14.1750  15.2123  29.0372  34.7079
    41.7940

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.5753  12.6694  13.2674  13.3994  15.1348  16.8652  22.3331  35.7400
    38.2667

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     7.9841  12.3769  13.3418  13.5032  14.0813  14.5899  33.3149  38.5178
    38.8334

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.1484  11.6739  13.2872  14.1490  15.0146  15.2530  30.0618  33.5439
    34.3376

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.3294  11.7046  12.8368  14.3079  15.1329  20.5943  24.0261  27.9135
    30.2369

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    10.9020  12.1341  12.6171  13.8463  14.7533  16.8586  25.9141  31.7175
    35.0154

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.6211  11.1917  14.2753  14.8006  15.2316  18.1491  26.8887  28.1719
    31.9117

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.8400  13.0936  13.0936  13.3992  14.8738  14.8738  24.8544  38.8343
    41.7071

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.3844  12.0286  12.7588  13.8465  14.8238  19.2878  22.9910  29.1580
    36.4825

     the Fermi energy is    15.1618 ev

!    total energy              =     -85.71843217 Ry
     Harris-Foulkes estimate   =     -85.71843217 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.27707634 Ry
     hartree contribution      =      14.36237069 Ry
     xc contribution           =     -29.60314924 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =      -0.00068561 Ry

     convergence has been achieved in   7 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -30.68
  -0.00020856   0.00000000  -0.00000000        -30.68      0.00     -0.00
   0.00000000  -0.00020856   0.00000000          0.00    -30.68      0.00
  -0.00000000   0.00000000  -0.00020856         -0.00      0.00    -30.68


     Writing output data file pwscf.save

     init_run     :      0.74s CPU      0.74s WALL (       1 calls)
     electrons    :      0.66s CPU      0.73s WALL (       1 calls)
     stress       :      0.19s CPU      0.20s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.01s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.29s CPU      0.30s WALL (       7 calls)
     sum_band     :      0.21s CPU      0.21s WALL (       7 calls)
     v_of_rho     :      0.03s CPU      0.02s WALL (       8 calls)
     newd         :      0.14s CPU      0.15s WALL (       8 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.01s WALL (     160 calls)
     cegterg      :      0.26s CPU      0.28s WALL (      70 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      70 calls)
     addusdens    :      0.14s CPU      0.15s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      0.20s CPU      0.19s WALL (     247 calls)
     s_psi        :      0.00s CPU      0.01s WALL (     247 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     167 calls)
     cdiaghg      :      0.04s CPU      0.05s WALL (     237 calls)

     Called by h_psi:
     h_psi:pot    :      0.20s CPU      0.19s WALL (     247 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     247 calls)
     vloc_psi     :      0.19s CPU      0.17s WALL (     247 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     247 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     327 calls)
     fft          :      0.03s CPU      0.04s WALL (      72 calls)
     ffts         :      0.00s CPU      0.00s WALL (      15 calls)
     fftw         :      0.17s CPU      0.16s WALL (    4070 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      15 calls)


     PWSCF        :     1.77s CPU         1.85s WALL


   This run was terminated on:  10:16:37  12Jul2017            

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