
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15: 9:24 

     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

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Fixed quantization axis for GGA:     1.000000    0.000000    0.000000

     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         105      34     13                 1399      266      64
     Max         106      35     14                 1402      267      65
     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=           18
     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  PW   PBE  PBE ( 1  4  3  4 0 0)
     Noncollinear calculation without spin-orbit


     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/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
     MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
     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)

     16 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=   144  Marzari-Vanderbilt smearing, width (Ry)=  0.0200

     Number of k-points >= 100: set verbosity='high' to print them.

     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 >       5.59Mb

     Estimated total allocated dynamical RAM >      22.34Mb
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.8901 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000016    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99954, renormalised to   10.00000

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     8.865022
     magnetization :          0.886502    0.000000    0.000000
     magnetization/charge:    0.100000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.886502   90.000000    0.000000

 ==============================================================================
     Starting wfc are   12 randomized atomic wfcs +    6 random wfc

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    11.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -85.73608820 Ry
     Harris-Foulkes estimate   =     -85.96920259 Ry
     estimated scf accuracy    <       0.31546347 Ry

     total magnetization       =     0.82     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.83 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -85.80772532 Ry
     Harris-Foulkes estimate   =     -86.01662469 Ry
     estimated scf accuracy    <       0.46842544 Ry

     total magnetization       =     0.49     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.54 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-03,  avg # of iterations =  1.2

     total cpu time spent up to now is        6.5 secs

     total energy              =     -85.89156984 Ry
     Harris-Foulkes estimate   =     -85.89108518 Ry
     estimated scf accuracy    <       0.00020217 Ry

     total magnetization       =     0.62     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-06,  avg # of iterations =  3.5

     total cpu time spent up to now is        9.2 secs

     total energy              =     -85.89206557 Ry
     Harris-Foulkes estimate   =     -85.89205216 Ry
     estimated scf accuracy    <       0.00004287 Ry

     total magnetization       =     0.62    -0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.29E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       10.3 secs

     total energy              =     -85.89206966 Ry
     Harris-Foulkes estimate   =     -85.89206738 Ry
     estimated scf accuracy    <       0.00000924 Ry

     total magnetization       =     0.62     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.24E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.7 secs

     total energy              =     -85.89207377 Ry
     Harris-Foulkes estimate   =     -85.89207302 Ry
     estimated scf accuracy    <       0.00000026 Ry

     total magnetization       =     0.61     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.0 secs

     total energy              =     -85.89207377 Ry
     Harris-Foulkes estimate   =     -85.89207378 Ry
     estimated scf accuracy    <       0.00000022 Ry

     total magnetization       =     0.61    -0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-09,  avg # of iterations =  1.8

     total cpu time spent up to now is       14.4 secs

     total energy              =     -85.89207381 Ry
     Harris-Foulkes estimate   =     -85.89207381 Ry
     estimated scf accuracy    <       0.00000008 Ry

     total magnetization       =     0.61     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       15.6 secs

     total energy              =     -85.89207382 Ry
     Harris-Foulkes estimate   =     -85.89207382 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     0.61    -0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration # 10     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-10,  avg # of iterations =  1.0

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     8.685468
     magnetization :          0.654991   -0.000000   -0.000000
     magnetization/charge:    0.075412   -0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.654991   90.000000   -0.000000

 ==============================================================================

     total cpu time spent up to now is       16.8 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    15.7904 ev

!    total energy              =     -85.89207382 Ry
     Harris-Foulkes estimate   =     -85.89207382 Ry
     estimated scf accuracy    <          3.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.62383101 Ry
     hartree contribution      =      14.40931615 Ry
     xc contribution           =     -30.17111628 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =      -0.00006034 Ry

     total magnetization       =     0.61     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     convergence has been achieved in  10 iterations

     Writing output data file ni.save

     init_run     :      0.60s CPU      0.87s WALL (       1 calls)
     electrons    :     14.02s CPU     15.80s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.34s CPU      0.43s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :     12.15s CPU     13.55s WALL (      10 calls)
     sum_band     :      1.60s CPU      1.95s WALL (      10 calls)
     v_of_rho     :      0.16s CPU      0.18s WALL (      11 calls)
     newd         :      0.11s CPU      0.13s WALL (      11 calls)
     mix_rho      :      0.02s CPU      0.01s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.09s WALL (    3024 calls)
     cegterg      :     11.90s CPU     13.27s WALL (    1440 calls)

     Called by sum_band:
     sum_band:bec :      0.14s CPU      0.16s WALL (    1440 calls)
     addusdens    :      0.25s CPU      0.28s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      5.44s CPU      6.18s WALL (    4385 calls)
     s_psi        :      0.35s CPU      0.45s WALL (    4385 calls)
     g_psi        :      0.02s CPU      0.02s WALL (    2801 calls)
     cdiaghg      :      4.02s CPU      4.42s WALL (    4241 calls)

     Called by h_psi:
     h_psi:pot    :      5.42s CPU      6.15s WALL (    4385 calls)
     h_psi:calbec :      0.41s CPU      0.45s WALL (    4385 calls)
     vloc_psi     :      4.54s CPU      5.18s WALL (    4385 calls)
     add_vuspsi   :      0.47s CPU      0.50s WALL (    4385 calls)

     General routines
     calbec       :      0.53s CPU      0.62s WALL (    5825 calls)
     fft          :      0.08s CPU      0.12s WALL (     517 calls)
     ffts         :      0.00s CPU      0.00s WALL (      84 calls)
     fftw         :      3.74s CPU      4.48s WALL (  307168 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      84 calls)
     davcio       :      0.00s CPU      0.00s WALL (     144 calls)

     Parallel routines
     fft_scatter  :      1.66s CPU      2.14s WALL (  307769 calls)

     PWSCF        :    15.01s CPU        17.14s WALL


   This run was terminated on:  15: 9:41   6Dec2016            

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