
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 15:25:48 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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.pz-nd-rrkjus.UPF: wavefunction(s)  4S 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         210      69     27                 2799      533     129
     Max         211      70     28                 2802      534     130
     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-10
     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/pietro/espresso-svn/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)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.700

     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=    60  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0039062
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0117188
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0117188
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0117188
        k(    5) = (   0.0625000   0.0625000   0.5625000), wk =   0.0117188
        k(    6) = (   0.0625000   0.0625000   0.6875000), wk =   0.0117188
        k(    7) = (   0.0625000   0.0625000   0.8125000), wk =   0.0117188
        k(    8) = (   0.0625000   0.0625000   0.9375000), wk =   0.0117188
        k(    9) = (   0.0625000   0.1875000   0.1875000), wk =   0.0117188
        k(   10) = (   0.0625000   0.1875000   0.3125000), wk =   0.0234375
        k(   11) = (   0.0625000   0.1875000   0.4375000), wk =   0.0234375
        k(   12) = (   0.0625000   0.1875000   0.5625000), wk =   0.0234375
        k(   13) = (   0.0625000   0.1875000   0.6875000), wk =   0.0234375
        k(   14) = (   0.0625000   0.1875000   0.8125000), wk =   0.0234375
        k(   15) = (   0.0625000   0.1875000   0.9375000), wk =   0.0234375
        k(   16) = (   0.0625000   0.3125000   0.3125000), wk =   0.0117188
        k(   17) = (   0.0625000   0.3125000   0.4375000), wk =   0.0234375
        k(   18) = (   0.0625000   0.3125000   0.5625000), wk =   0.0234375
        k(   19) = (   0.0625000   0.3125000   0.6875000), wk =   0.0234375
        k(   20) = (   0.0625000   0.3125000   0.8125000), wk =   0.0234375
        k(   21) = (   0.0625000   0.3125000   0.9375000), wk =   0.0234375
        k(   22) = (   0.0625000   0.4375000   0.4375000), wk =   0.0117188
        k(   23) = (   0.0625000   0.4375000   0.5625000), wk =   0.0234375
        k(   24) = (   0.0625000   0.4375000   0.6875000), wk =   0.0234375
        k(   25) = (   0.0625000   0.4375000   0.8125000), wk =   0.0234375
        k(   26) = (   0.0625000   0.4375000   0.9375000), wk =   0.0234375
        k(   27) = (   0.0625000   0.5625000   0.5625000), wk =   0.0117188
        k(   28) = (   0.0625000   0.5625000   0.6875000), wk =   0.0234375
        k(   29) = (   0.0625000   0.5625000   0.8125000), wk =   0.0234375
        k(   30) = (   0.0625000   0.6875000   0.6875000), wk =   0.0117188
        k(   31) = (   0.0625000   0.6875000   0.8125000), wk =   0.0234375
        k(   32) = (   0.0625000   0.8125000   0.8125000), wk =   0.0117188
        k(   33) = (   0.1875000   0.1875000   0.1875000), wk =   0.0039062
        k(   34) = (   0.1875000   0.1875000   0.3125000), wk =   0.0117188
        k(   35) = (   0.1875000   0.1875000   0.4375000), wk =   0.0117188
        k(   36) = (   0.1875000   0.1875000   0.5625000), wk =   0.0117188
        k(   37) = (   0.1875000   0.1875000   0.6875000), wk =   0.0117188
        k(   38) = (   0.1875000   0.1875000   0.8125000), wk =   0.0117188
        k(   39) = (   0.1875000   0.3125000   0.3125000), wk =   0.0117188
        k(   40) = (   0.1875000   0.3125000   0.4375000), wk =   0.0234375
        k(   41) = (   0.1875000   0.3125000   0.5625000), wk =   0.0234375
        k(   42) = (   0.1875000   0.3125000   0.6875000), wk =   0.0234375
        k(   43) = (   0.1875000   0.3125000   0.8125000), wk =   0.0234375
        k(   44) = (   0.1875000   0.4375000   0.4375000), wk =   0.0117188
        k(   45) = (   0.1875000   0.4375000   0.5625000), wk =   0.0234375
        k(   46) = (   0.1875000   0.4375000   0.6875000), wk =   0.0234375
        k(   47) = (   0.1875000   0.4375000   0.8125000), wk =   0.0234375
        k(   48) = (   0.1875000   0.5625000   0.5625000), wk =   0.0117188
        k(   49) = (   0.1875000   0.5625000   0.6875000), wk =   0.0234375
        k(   50) = (   0.1875000   0.6875000   0.6875000), wk =   0.0117188
        k(   51) = (   0.3125000   0.3125000   0.3125000), wk =   0.0039062
        k(   52) = (   0.3125000   0.3125000   0.4375000), wk =   0.0117188
        k(   53) = (   0.3125000   0.3125000   0.5625000), wk =   0.0117188
        k(   54) = (   0.3125000   0.3125000   0.6875000), wk =   0.0117188
        k(   55) = (   0.3125000   0.4375000   0.4375000), wk =   0.0117188
        k(   56) = (   0.3125000   0.4375000   0.5625000), wk =   0.0234375
        k(   57) = (   0.3125000   0.4375000   0.6875000), wk =   0.0234375
        k(   58) = (   0.3125000   0.5625000   0.5625000), wk =   0.0117188
        k(   59) = (   0.4375000   0.4375000   0.4375000), wk =   0.0039062
        k(   60) = (   0.4375000   0.4375000   0.5625000), wk =   0.0117188

     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 >       4.08MB

     Estimated total allocated dynamical RAM >       8.15MB
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.8901 (a.u.) for type    1

     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        0.5 secs

     per-process dynamical memory:     9.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.2

     total cpu time spent up to now is        0.9 secs

     total energy              =     -85.34898273 Ry
     Harris-Foulkes estimate   =     -85.36841722 Ry
     estimated scf accuracy    <       0.91588252 Ry

     total magnetization       =     1.85 Bohr mag/cell
     absolute magnetization    =     1.87 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.52863258 Ry
     Harris-Foulkes estimate   =     -85.84252768 Ry
     estimated scf accuracy    <       0.93769504 Ry

     total magnetization       =     0.66 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.16E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.71075893 Ry
     Harris-Foulkes estimate   =     -85.68292280 Ry
     estimated scf accuracy    <       0.04343615 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.10 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.72218440 Ry
     Harris-Foulkes estimate   =     -85.72164150 Ry
     estimated scf accuracy    <       0.00123037 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.74 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.72251023 Ry
     Harris-Foulkes estimate   =     -85.72235654 Ry
     estimated scf accuracy    <       0.00019072 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-06,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -85.72256222 Ry
     Harris-Foulkes estimate   =     -85.72257240 Ry
     estimated scf accuracy    <       0.00002555 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.0 secs

     total energy              =     -85.72256746 Ry
     Harris-Foulkes estimate   =     -85.72256749 Ry
     estimated scf accuracy    <       0.00000009 Ry

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

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        2.3 secs

     total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256754 Ry
     estimated scf accuracy    <       0.00000016 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256763 Ry
     estimated scf accuracy    <          2.1E-09 Ry

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

     iteration # 10     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256763 Ry
     estimated scf accuracy    <          5.2E-10 Ry

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

     iteration # 11     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.19E-12,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:    8.6888    magn:    0.6538    constr:    0.0000

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

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

     the Fermi energy is    15.2988 ev

!    total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256763 Ry
     estimated scf accuracy    <          7.5E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.29268226 Ry
     hartree contribution      =      14.34695417 Ry
     xc contribution           =     -29.60850600 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00034630 Ry

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

     convergence has been achieved in  11 iterations

     Writing output data file ni.save

     init_run     :      0.49s CPU      0.49s WALL (       1 calls)
     electrons    :      2.16s CPU      2.26s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.60s CPU      1.68s WALL (      11 calls)
     sum_band     :      0.41s CPU      0.41s WALL (      11 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (      12 calls)
     newd         :      0.11s CPU      0.11s WALL (      12 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.07s WALL (    2760 calls)
     cegterg      :      1.48s CPU      1.57s WALL (    1320 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.01s WALL (    1320 calls)
     addusdens    :      0.14s CPU      0.14s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.83s CPU      0.91s WALL (    3736 calls)
     s_psi        :      0.05s CPU      0.07s WALL (    3736 calls)
     g_psi        :      0.01s CPU      0.01s WALL (    2296 calls)
     cdiaghg      :      0.39s CPU      0.38s WALL (    3616 calls)

     Called by h_psi:
     h_psi:pot    :      0.82s CPU      0.91s WALL (    3736 calls)
     h_psi:calbec :      0.08s CPU      0.08s WALL (    3736 calls)
     vloc_psi     :      0.68s CPU      0.75s WALL (    3736 calls)
     add_vuspsi   :      0.06s CPU      0.07s WALL (    3736 calls)

     General routines
     calbec       :      0.09s CPU      0.10s WALL (    5056 calls)
     fft          :      0.01s CPU      0.02s WALL (     194 calls)
     ffts         :      0.00s CPU      0.00s WALL (      46 calls)
     fftw         :      0.62s CPU      0.70s WALL (   67236 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      46 calls)
     davcio       :      0.00s CPU      0.00s WALL (     120 calls)

     Parallel routines
     fft_scatter  :      0.17s CPU      0.20s WALL (   67476 calls)

     PWSCF        :     2.80s CPU         2.90s WALL


   This run was terminated on:  15:25:51   7Feb2017            

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