
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 1:29 

     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 atom-occ1.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.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        3305    1101    277               142945    27609    3407



     bravais-lattice index     =            1
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (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     =      24.0000  Ry
     charge density cutoff     =     288.0000  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)=  12.000000  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/giannozz/trunk/espresso/test-suite/..//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:    71473 G-vectors     FFT dimensions: (  72,  72,  72)

     Smooth grid:    13805 G-vectors     FFT dimensions: (  40,  40,  40)

     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 >     299.69 MB
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  4.9500 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000024    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99954, renormalised to   10.00000

     negative rho (up, down):  1.002E-08 3.339E-09
     Starting wfc are    6 atomic wfcs

     total cpu time spent up to now is        3.0 secs

     per-process dynamical memory:    91.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -85.44517532 Ry
     Harris-Foulkes estimate   =     -85.36978271 Ry
     estimated scf accuracy    <       0.24501085 Ry

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

     iteration #  2     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.45E-03,  avg # of iterations =  1.0

     negative rho (up, down):  6.314E-03 2.690E-02

     total cpu time spent up to now is        7.4 secs

     total energy              =     -85.53996012 Ry
     Harris-Foulkes estimate   =     -85.44710066 Ry
     estimated scf accuracy    <       0.14547408 Ry

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

     iteration #  3     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.45E-03,  avg # of iterations =  1.0

     negative rho (up, down):  3.510E-03 2.054E-02

     total cpu time spent up to now is        9.5 secs

     total energy              =     -85.55002653 Ry
     Harris-Foulkes estimate   =     -85.54710345 Ry
     estimated scf accuracy    <       0.00069085 Ry

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

     iteration #  4     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  6.91E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.462E-03 1.576E-02

     total cpu time spent up to now is       11.7 secs

     total energy              =     -85.55291696 Ry
     Harris-Foulkes estimate   =     -85.55084486 Ry
     estimated scf accuracy    <       0.00008111 Ry

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

     iteration #  5     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  8.11E-07,  avg # of iterations =  2.5

     negative rho (up, down):  5.444E-04 1.108E-02

     total cpu time spent up to now is       13.9 secs

     total energy              =     -85.55383013 Ry
     Harris-Foulkes estimate   =     -85.55296169 Ry
     estimated scf accuracy    <       0.00001916 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.92E-07,  avg # of iterations =  3.5

     negative rho (up, down):  2.112E-04 7.478E-03

     total cpu time spent up to now is       16.2 secs

     total energy              =     -85.55419500 Ry
     Harris-Foulkes estimate   =     -85.55385211 Ry
     estimated scf accuracy    <       0.00001436 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  2.5

     negative rho (up, down):  1.099E-04 5.936E-03

     total cpu time spent up to now is       18.4 secs

     total energy              =     -85.55519508 Ry
     Harris-Foulkes estimate   =     -85.55420090 Ry
     estimated scf accuracy    <       0.00001267 Ry

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

     iteration #  8     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  3.5

     negative rho (up, down):  1.736E-05 3.889E-03

     total cpu time spent up to now is       20.7 secs

     total energy              =     -85.55467789 Ry
     Harris-Foulkes estimate   =     -85.55545172 Ry
     estimated scf accuracy    <       0.00145569 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  3.5

     negative rho (up, down):  3.647E-06 2.466E-03

     total cpu time spent up to now is       23.0 secs

     total energy              =     -85.55485046 Ry
     Harris-Foulkes estimate   =     -85.55484209 Ry
     estimated scf accuracy    <       0.00005944 Ry

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

     iteration # 10     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  3.5

     negative rho (up, down):  1.020E-06 1.636E-03

     total cpu time spent up to now is       25.2 secs

     total energy              =     -85.55495416 Ry
     Harris-Foulkes estimate   =     -85.55487495 Ry
     estimated scf accuracy    <       0.00001625 Ry

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

     iteration # 11     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.343E-07 1.077E-03

     total cpu time spent up to now is       27.5 secs

     total energy              =     -85.55500722 Ry
     Harris-Foulkes estimate   =     -85.55495442 Ry
     estimated scf accuracy    <       0.00001029 Ry

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

     iteration # 12     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.592E-08 6.948E-04

     total cpu time spent up to now is       29.7 secs

     total energy              =     -85.55503257 Ry
     Harris-Foulkes estimate   =     -85.55500865 Ry
     estimated scf accuracy    <       0.00000014 Ry

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

     iteration # 13     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  2.5

     negative rho (up, down):  0.000E+00 4.571E-04

     total cpu time spent up to now is       31.9 secs

     total energy              =     -85.55504109 Ry
     Harris-Foulkes estimate   =     -85.55503267 Ry
     estimated scf accuracy    <       0.00000059 Ry

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

     iteration # 14     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.000E+00 2.910E-04

     total cpu time spent up to now is       34.1 secs

     total energy              =     -85.55505508 Ry
     Harris-Foulkes estimate   =     -85.55504116 Ry
     estimated scf accuracy    <       0.00000025 Ry

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

     iteration # 15     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  2.5

     negative rho (up, down):  0.000E+00 1.804E-04

     total cpu time spent up to now is       36.3 secs

     total energy              =     -85.55506021 Ry
     Harris-Foulkes estimate   =     -85.55505515 Ry
     estimated scf accuracy    <       0.00000086 Ry

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

     iteration # 16     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  2.5

     negative rho (up, down):  0.000E+00 1.333E-06

     Magnetic moment per site:
     atom:    1    charge:    9.8929    magn:    1.9046    constr:    0.0000

     total cpu time spent up to now is       38.4 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

    -4.4380  -4.5409  -4.5266  -4.5266  -4.5409  -4.5266

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


          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

    -3.4815  -3.4141  -3.3987  -3.3987  -3.4141  -3.3987

!    total energy              =     -85.55506477 Ry
     Harris-Foulkes estimate   =     -85.55506032 Ry
     estimated scf accuracy    <          6.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -80.18419917 Ry
     hartree contribution      =      48.31107063 Ry
     xc contribution           =     -30.03779057 Ry
     ewald contribution        =     -23.64414566 Ry

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

     convergence has been achieved in  16 iterations

     Writing output data file pwscf.save

     init_run     :      2.82s CPU      2.93s WALL (       1 calls)
     electrons    :     33.05s CPU     35.37s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.03s WALL (       1 calls)
     potinit      :      1.20s CPU      1.21s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.09s CPU      1.14s WALL (      16 calls)
     sum_band     :      9.65s CPU     10.76s WALL (      16 calls)
     v_of_rho     :     17.01s CPU     17.18s WALL (      17 calls)
     newd         :      4.66s CPU      5.73s WALL (      17 calls)
     mix_rho      :      1.13s CPU      1.14s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.07s WALL (      68 calls)
     regterg      :      1.02s CPU      1.05s WALL (      32 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      32 calls)
     addusdens    :      7.74s CPU      8.84s WALL (      16 calls)

     Called by *egterg:
     h_psi        :      0.89s CPU      0.92s WALL (     109 calls)
     s_psi        :      0.04s CPU      0.03s WALL (     111 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      75 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (     107 calls)

     Called by h_psi:
     h_psi:pot    :      0.89s CPU      0.92s WALL (     109 calls)
     h_psi:calbec :      0.05s CPU      0.05s WALL (     109 calls)
     vloc_psi     :      0.80s CPU      0.84s WALL (     109 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (     109 calls)

     General routines
     calbec       :      0.07s CPU      0.06s WALL (     143 calls)
     fft          :      7.24s CPU      7.28s WALL (     517 calls)
     ffts         :      0.14s CPU      0.12s WALL (      66 calls)
     fftw         :      0.70s CPU      0.74s WALL (     688 calls)
     interpolate  :      1.21s CPU      1.22s WALL (      66 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)


     PWSCF        :    36.00s CPU        38.43s WALL


   This run was terminated on:  10: 2: 8  12Jul2017            

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