
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2: 8 

     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-occ2.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

        1.0000   0.6000   0.6000   0.6000   0.6000   0.6000

     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        3.1 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        5.4 secs

     total energy              =     -85.39268394 Ry
     Harris-Foulkes estimate   =     -85.49515392 Ry
     estimated scf accuracy    <       0.49485189 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.17 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  4.95E-03,  avg # of iterations =  1.5

     negative rho (up, down):  1.007E-04 1.158E-05

     total cpu time spent up to now is        7.7 secs

     total energy              =     -85.43922183 Ry
     Harris-Foulkes estimate   =     -85.43010824 Ry
     estimated scf accuracy    <       0.11805094 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.21 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.18E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.353E-03 3.501E-04

     total cpu time spent up to now is       10.1 secs

     total energy              =     -85.47140361 Ry
     Harris-Foulkes estimate   =     -85.45286131 Ry
     estimated scf accuracy    <       0.02502398 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.14 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.50E-04,  avg # of iterations =  1.5

     negative rho (up, down):  1.786E-03 5.670E-04

     total cpu time spent up to now is       12.5 secs

     total energy              =     -85.47339875 Ry
     Harris-Foulkes estimate   =     -85.47198288 Ry
     estimated scf accuracy    <       0.00260304 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.09 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.60E-05,  avg # of iterations =  1.5

     negative rho (up, down):  8.743E-04 2.815E-04

     total cpu time spent up to now is       14.8 secs

     total energy              =     -85.47414645 Ry
     Harris-Foulkes estimate   =     -85.47355734 Ry
     estimated scf accuracy    <       0.00002908 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.91E-07,  avg # of iterations =  3.0

     negative rho (up, down):  3.849E-04 1.686E-04

     total cpu time spent up to now is       17.1 secs

     total energy              =     -85.47445218 Ry
     Harris-Foulkes estimate   =     -85.47415463 Ry
     estimated scf accuracy    <       0.00001503 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.621E-04 4.680E-05

     total cpu time spent up to now is       19.5 secs

     total energy              =     -85.47462407 Ry
     Harris-Foulkes estimate   =     -85.47445491 Ry
     estimated scf accuracy    <       0.00000124 Ry

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

     iteration #  8     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.24E-08,  avg # of iterations =  3.0

     negative rho (up, down):  6.095E-05 1.383E-05

     total cpu time spent up to now is       21.9 secs

     total energy              =     -85.47473911 Ry
     Harris-Foulkes estimate   =     -85.47462515 Ry
     estimated scf accuracy    <       0.00000074 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  7.36E-09,  avg # of iterations =  2.5

     negative rho (up, down):  1.916E-05 3.319E-06

     total cpu time spent up to now is       24.3 secs

     total energy              =     -85.47480330 Ry
     Harris-Foulkes estimate   =     -85.47473927 Ry
     estimated scf accuracy    <       0.00000026 Ry

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

     iteration # 10     ecut=    24.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.63E-09,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:    9.8800    magn:    2.0136    constr:    0.0000

     total cpu time spent up to now is       26.5 secs

     End of self-consistent calculation

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


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

    -5.2147  -9.4513  -9.4493  -9.4493  -9.4513  -9.4493

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


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

    -4.8787  -7.3284  -7.3254  -7.3254  -7.3284  -7.3254

!    total energy              =     -85.47488338 Ry
     Harris-Foulkes estimate   =     -85.47480341 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -77.68768865 Ry
     hartree contribution      =      45.33449106 Ry
     xc contribution           =     -29.47754013 Ry
     ewald contribution        =     -23.64414566 Ry

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

     convergence has been achieved in  10 iterations

     Writing output data file pwscf.save

     init_run     :      2.90s CPU      2.99s WALL (       1 calls)
     electrons    :     22.04s CPU     23.48s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      1.23s CPU      1.26s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.61s CPU      0.62s WALL (      10 calls)
     sum_band     :      6.14s CPU      6.84s WALL (      10 calls)
     v_of_rho     :     12.38s CPU     12.52s WALL (      11 calls)
     newd         :      3.10s CPU      3.76s WALL (      11 calls)
     mix_rho      :      0.65s CPU      0.66s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.05s WALL (      44 calls)
     regterg      :      0.56s CPU      0.56s WALL (      20 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      20 calls)
     addusdens    :      4.90s CPU      5.60s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      0.52s CPU      0.51s WALL (      66 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      68 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      44 calls)
     rdiaghg      :      0.01s CPU      0.00s WALL (      64 calls)

     Called by h_psi:
     h_psi:pot    :      0.51s CPU      0.51s WALL (      66 calls)
     h_psi:calbec :      0.02s CPU      0.03s WALL (      66 calls)
     vloc_psi     :      0.47s CPU      0.47s WALL (      66 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (      66 calls)

     General routines
     calbec       :      0.04s CPU      0.04s WALL (      88 calls)
     fft          :      4.64s CPU      4.69s WALL (     331 calls)
     ffts         :      0.08s CPU      0.08s WALL (      42 calls)
     fftw         :      0.46s CPU      0.42s WALL (     382 calls)
     interpolate  :      0.79s CPU      0.81s WALL (      42 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)


     PWSCF        :    25.05s CPU        26.60s WALL


   This run was terminated on:  10: 2:34  12Jul2017            

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