
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15: 2:50 

     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

     gamma-point specific algorithms are used

     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        1168     419    104                60163    13005    1648
     Max        1171     422    106                60166    13010    1658
     Sum        4677    1685    421               240657    52035    6619



     bravais-lattice index     =            1
     lattice parameter (alat)  =      14.0000  a.u.
     unit-cell volume          =    2744.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      27.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.2500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  14.000000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  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    58.69340     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.500

     No symmetry found



   Cartesian axes

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

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:   120329 G-vectors     FFT dimensions: (  80,  80,  80)

     Smooth grid:    26018 G-vectors     FFT dimensions: (  48,  48,  48)

     Occupations read from input 

      Spin-up

        1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

      Spin-down

        0.0000   0.8000   0.8000   0.8000   0.8000   0.8000

     Estimated max dynamical RAM per process >      35.85Mb

     Estimated total allocated dynamical RAM >     143.38Mb
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  5.7750 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000019    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99954, renormalised to   10.00000

     negative rho (up, down):  8.749E-06 2.916E-06
     Starting wfc are    6 atomic wfcs

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:    43.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  3.038E-06 3.694E-06

     total cpu time spent up to now is        2.6 secs

     total energy              =     -85.43445501 Ry
     Harris-Foulkes estimate   =     -85.35918088 Ry
     estimated scf accuracy    <       0.24439240 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  2     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.44E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.951E-02 3.800E-02

     total cpu time spent up to now is        3.7 secs

     total energy              =     -85.53217082 Ry
     Harris-Foulkes estimate   =     -85.43632703 Ry
     estimated scf accuracy    <       0.14520811 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  3     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.45E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.323E-02 2.866E-02

     total cpu time spent up to now is        4.7 secs

     total energy              =     -85.53994589 Ry
     Harris-Foulkes estimate   =     -85.53885002 Ry
     estimated scf accuracy    <       0.00029035 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  4     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.90E-06,  avg # of iterations =  3.5

     negative rho (up, down):  8.007E-03 2.236E-02

     total cpu time spent up to now is        5.8 secs

     total energy              =     -85.54142181 Ry
     Harris-Foulkes estimate   =     -85.54057770 Ry
     estimated scf accuracy    <       0.00007027 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  5     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  7.03E-07,  avg # of iterations =  2.5

     negative rho (up, down):  4.621E-03 1.651E-02

     total cpu time spent up to now is        6.9 secs

     total energy              =     -85.54224626 Ry
     Harris-Foulkes estimate   =     -85.54146128 Ry
     estimated scf accuracy    <       0.00001709 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  6     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  3.5

     negative rho (up, down):  2.759E-03 1.215E-02

     total cpu time spent up to now is        8.0 secs

     total energy              =     -85.54287042 Ry
     Harris-Foulkes estimate   =     -85.54226098 Ry
     estimated scf accuracy    <       0.00000845 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  7     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  8.45E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.492E-03 8.454E-03

     total cpu time spent up to now is        9.1 secs

     total energy              =     -85.54322467 Ry
     Harris-Foulkes estimate   =     -85.54287765 Ry
     estimated scf accuracy    <       0.00000292 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  8     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.92E-08,  avg # of iterations =  3.5

     negative rho (up, down):  7.855E-04 5.804E-03

     total cpu time spent up to now is       10.2 secs

     total energy              =     -85.54339382 Ry
     Harris-Foulkes estimate   =     -85.54322700 Ry
     estimated scf accuracy    <       0.00000014 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  9     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.889E-04 3.983E-03

     total cpu time spent up to now is       11.3 secs

     total energy              =     -85.54350744 Ry
     Harris-Foulkes estimate   =     -85.54339460 Ry
     estimated scf accuracy    <       0.00000046 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 10     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.5

     negative rho (up, down):  1.832E-04 2.720E-03

     total cpu time spent up to now is       12.4 secs

     total energy              =     -85.54356716 Ry
     Harris-Foulkes estimate   =     -85.54350782 Ry
     estimated scf accuracy    <       0.00000090 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 11     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.5

     negative rho (up, down):  8.553E-05 1.847E-03

     total cpu time spent up to now is       13.5 secs

     total energy              =     -85.54360654 Ry
     Harris-Foulkes estimate   =     -85.54356737 Ry
     estimated scf accuracy    <       0.00000118 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 12     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  2.5

     negative rho (up, down):  3.601E-05 1.220E-03

     total cpu time spent up to now is       14.6 secs

     total energy              =     -85.54362902 Ry
     Harris-Foulkes estimate   =     -85.54360664 Ry
     estimated scf accuracy    <       0.00000103 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 13     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.0

     negative rho (up, down):  1.289E-05 7.859E-04

     total cpu time spent up to now is       15.7 secs

     total energy              =     -85.54364048 Ry
     Harris-Foulkes estimate   =     -85.54362912 Ry
     estimated scf accuracy    <       0.00000225 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 14     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.0

     negative rho (up, down):  4.941E-06 5.514E-04

     total cpu time spent up to now is       16.8 secs

     total energy              =     -85.54365069 Ry
     Harris-Foulkes estimate   =     -85.54364060 Ry
     estimated scf accuracy    <       0.00000488 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 15     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  4.0

     negative rho (up, down):  1.657E-06 3.808E-04

     total cpu time spent up to now is       17.9 secs

     total energy              =     -85.54365883 Ry
     Harris-Foulkes estimate   =     -85.54365101 Ry
     estimated scf accuracy    <       0.00000105 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 16     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.0

     negative rho (up, down):  4.906E-07 2.391E-04

     total cpu time spent up to now is       19.0 secs

     total energy              =     -85.54366137 Ry
     Harris-Foulkes estimate   =     -85.54365894 Ry
     estimated scf accuracy    <       0.00000012 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 17     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  2.5

     negative rho (up, down):  1.352E-07 1.520E-04

     total cpu time spent up to now is       20.1 secs

     total energy              =     -85.54366437 Ry
     Harris-Foulkes estimate   =     -85.54366140 Ry
     estimated scf accuracy    <       0.00000045 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 18     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.668E-08 9.477E-05

     total cpu time spent up to now is       21.2 secs

     total energy              =     -85.54366291 Ry
     Harris-Foulkes estimate   =     -85.54366438 Ry
     estimated scf accuracy    <       0.00000056 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 19     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  1.5

     negative rho (up, down):  1.366E-08 7.292E-05

     total cpu time spent up to now is       22.3 secs

     total energy              =     -85.54366684 Ry
     Harris-Foulkes estimate   =     -85.54366292 Ry
     estimated scf accuracy    <       0.00000076 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 20     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  3.0

     negative rho (up, down):  8.380E-09 5.208E-05

     total cpu time spent up to now is       23.4 secs

     total energy              =     -85.54366504 Ry
     Harris-Foulkes estimate   =     -85.54366694 Ry
     estimated scf accuracy    <       0.00000005 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 21     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  4.67E-10,  avg # of iterations =  3.0

     negative rho (up, down):  0.000E+00 1.625E-05

     Magnetic moment per site:
     atom:    1    charge:    9.9592    magn:    1.9637    constr:    0.0000

     total cpu time spent up to now is       24.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  3310 PWs)   bands (ev):

    -4.5578  -4.7332  -4.7295  -4.7295  -4.7338  -4.7290

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  3310 PWs)   bands (ev):

    -3.5711  -3.5982  -3.5942  -3.5942  -3.5984  -3.5940

!    total energy              =     -85.54366439 Ry
     Harris-Foulkes estimate   =     -85.54366505 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -86.77897742 Ry
     hartree contribution      =      51.54442196 Ry
     xc contribution           =     -30.04269837 Ry
     ewald contribution        =     -20.26641057 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     convergence has been achieved in  21 iterations

     Writing output data file pwscf.save

     init_run     :      1.24s CPU      1.41s WALL (       1 calls)
     electrons    :     21.43s CPU     22.97s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.52s CPU      0.55s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.84s CPU      0.86s WALL (      21 calls)
     sum_band     :      7.79s CPU      8.44s WALL (      21 calls)
     v_of_rho     :      8.44s CPU      8.73s WALL (      22 calls)
     newd         :      3.54s CPU      4.06s WALL (      22 calls)
     mix_rho      :      0.84s CPU      0.90s WALL (      21 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.04s WALL (      88 calls)
     regterg      :      0.76s CPU      0.79s WALL (      42 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      42 calls)
     addusdens    :      6.53s CPU      7.08s WALL (      21 calls)

     Called by *egterg:
     h_psi        :      0.64s CPU      0.67s WALL (     157 calls)
     s_psi        :      0.02s CPU      0.03s WALL (     159 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     113 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (     155 calls)

     Called by h_psi:
     h_psi:pot    :      0.64s CPU      0.66s WALL (     157 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (     157 calls)
     vloc_psi     :      0.58s CPU      0.60s WALL (     157 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (     157 calls)

     General routines
     calbec       :      0.05s CPU      0.05s WALL (     201 calls)
     fft          :      4.70s CPU      5.14s WALL (     672 calls)
     ffts         :      0.08s CPU      0.09s WALL (      86 calls)
     fftw         :      0.49s CPU      0.50s WALL (     934 calls)
     interpolate  :      0.82s CPU      0.84s WALL (      86 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      2.52s CPU      2.81s WALL (    1692 calls)

     PWSCF        :    22.84s CPU        24.56s WALL


   This run was terminated on:  15: 3:14   6Dec2016            

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