
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15: 2:34 

     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

        1.0000   0.6000   0.6000   0.6000   0.6000   0.6000

     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 1.093E-07

     total cpu time spent up to now is        2.7 secs

     total energy              =     -85.37721426 Ry
     Harris-Foulkes estimate   =     -85.46968121 Ry
     estimated scf accuracy    <       0.47018231 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.15 Bohr mag/cell

     iteration #  2     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  4.70E-03,  avg # of iterations =  1.5

     negative rho (up, down):  1.113E-03 5.050E-04

     total cpu time spent up to now is        3.8 secs

     total energy              =     -85.42457500 Ry
     Harris-Foulkes estimate   =     -85.41228493 Ry
     estimated scf accuracy    <       0.11346828 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.18 Bohr mag/cell

     iteration #  3     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.13E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.437E-03 3.898E-03

     total cpu time spent up to now is        4.9 secs

     total energy              =     -85.45594924 Ry
     Harris-Foulkes estimate   =     -85.43683488 Ry
     estimated scf accuracy    <       0.02490119 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.12 Bohr mag/cell

     iteration #  4     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.49E-04,  avg # of iterations =  1.5

     negative rho (up, down):  6.011E-03 3.916E-03

     total cpu time spent up to now is        6.0 secs

     total energy              =     -85.45718111 Ry
     Harris-Foulkes estimate   =     -85.45663504 Ry
     estimated scf accuracy    <       0.00161096 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.07 Bohr mag/cell

     iteration #  5     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.61E-05,  avg # of iterations =  1.5

     negative rho (up, down):  3.822E-03 2.706E-03

     total cpu time spent up to now is        7.1 secs

     total energy              =     -85.45780081 Ry
     Harris-Foulkes estimate   =     -85.45736320 Ry
     estimated scf accuracy    <       0.00002514 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  6     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.51E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.327E-03 1.716E-03

     total cpu time spent up to now is        8.3 secs

     total energy              =     -85.45819333 Ry
     Harris-Foulkes estimate   =     -85.45781485 Ry
     estimated scf accuracy    <       0.00002265 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  7     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.27E-07,  avg # of iterations =  2.5

     negative rho (up, down):  1.388E-03 9.620E-04

     total cpu time spent up to now is        9.4 secs

     total energy              =     -85.45846822 Ry
     Harris-Foulkes estimate   =     -85.45819814 Ry
     estimated scf accuracy    <       0.00000040 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  8     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  3.98E-09,  avg # of iterations =  2.5

     negative rho (up, down):  8.000E-04 5.184E-04

     total cpu time spent up to now is       10.6 secs

     total energy              =     -85.45863826 Ry
     Harris-Foulkes estimate   =     -85.45846870 Ry
     estimated scf accuracy    <       0.00000048 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration #  9     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  3.98E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.431E-04 2.751E-04

     total cpu time spent up to now is       11.7 secs

     total energy              =     -85.45874594 Ry
     Harris-Foulkes estimate   =     -85.45863849 Ry
     estimated scf accuracy    <       0.00000050 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration # 10     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  3.98E-09,  avg # of iterations =  2.5

     negative rho (up, down):  2.352E-04 1.391E-04

     total cpu time spent up to now is       12.8 secs

     total energy              =     -85.45880825 Ry
     Harris-Foulkes estimate   =     -85.45874623 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration # 11     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  2.21E-10,  avg # of iterations =  2.5

     negative rho (up, down):  1.210E-04 6.607E-05

     total cpu time spent up to now is       14.0 secs

     total energy              =     -85.45884488 Ry
     Harris-Foulkes estimate   =     -85.45880832 Ry
     estimated scf accuracy    <       0.00000001 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     iteration # 12     ecut=    27.00 Ry     beta=0.25
     Davidson diagonalization with overlap
     ethr =  1.43E-10,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:    9.9588    magn:    2.0058    constr:    0.0000

     total cpu time spent up to now is       15.0 secs

     End of self-consistent calculation

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


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

    -5.3501  -9.5812  -9.5808  -9.5808  -9.5812  -9.5808

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


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

    -5.0094  -7.4616  -7.4611  -7.4611  -7.4616  -7.4611

!    total energy              =     -85.45889608 Ry
     Harris-Foulkes estimate   =     -85.45884491 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -84.30683944 Ry
     hartree contribution      =      48.60496026 Ry
     xc contribution           =     -29.49060633 Ry
     ewald contribution        =     -20.26641057 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.05 Bohr mag/cell

     convergence has been achieved in  12 iterations

     Writing output data file pwscf.save

     init_run     :      1.20s CPU      1.41s WALL (       1 calls)
     electrons    :     12.61s CPU     13.56s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.51s CPU      0.55s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.43s CPU      0.44s WALL (      12 calls)
     sum_band     :      4.50s CPU      4.90s WALL (      12 calls)
     v_of_rho     :      5.41s CPU      5.60s WALL (      13 calls)
     newd         :      2.06s CPU      2.39s WALL (      13 calls)
     mix_rho      :      0.46s CPU      0.49s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (      52 calls)
     regterg      :      0.39s CPU      0.40s WALL (      24 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      24 calls)
     addusdens    :      3.76s CPU      4.12s WALL (      12 calls)

     Called by *egterg:
     h_psi        :      0.34s CPU      0.34s WALL (      77 calls)
     s_psi        :      0.00s CPU      0.01s WALL (      79 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      51 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (      75 calls)

     Called by h_psi:
     h_psi:pot    :      0.34s CPU      0.34s WALL (      77 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (      77 calls)
     vloc_psi     :      0.32s CPU      0.31s WALL (      77 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (      77 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (     103 calls)
     fft          :      2.85s CPU      3.21s WALL (     393 calls)
     ffts         :      0.06s CPU      0.06s WALL (      50 calls)
     fftw         :      0.24s CPU      0.26s WALL (     486 calls)
     interpolate  :      0.45s CPU      0.49s WALL (      50 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      1.50s CPU      1.88s WALL (     929 calls)

     PWSCF        :    13.97s CPU        15.16s WALL


   This run was terminated on:  15: 2:50   6Dec2016            

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