
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 18:20:30 

     Parallel version (MPI)

     Number of processors in use:       1

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     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
     Waiting for input...
     file Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     Too few procs for parallel algorithm
       we need at least 4 procs per pool
     a serial algorithm will be used

     Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
     This is a supercell, fractional translation are disabled

     Planes per process (thick) : nr3 = 36 npp =  36 ncplane =  576
     Planes per process (smooth): nr3s= 24 npps=  24 ncplanes=  225
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     36    421     9029   24    169     2277     61      481
 


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       4.5700  a.u.
     unit-cell volume          =     134.9578 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        20.00
     number of Kohn-Sham states=           14
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

     celldm(1)=   4.570000  celldm(2)=   0.000000  celldm(3)=   1.414000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.000000  1.000000  0.000000 )  
               a(3) = (  0.000000  0.000000  1.414000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.707214 )  


     PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
     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

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Ni  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ni  tau(  2) = (   0.5000000   0.5000000   0.7070000  )

     number of k points=   12  gaussian broad. (Ry)=  0.0100     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.1178689), wk =   0.1666667
        k(    2) = (   0.1250000   0.1250000  -0.3536068), wk =   0.0833333
        k(    3) = (   0.1250000   0.3750000   0.1178689), wk =   0.3333333
        k(    4) = (   0.1250000   0.3750000  -0.3536068), wk =   0.1666667
        k(    5) = (   0.3750000   0.3750000   0.1178689), wk =   0.1666667
        k(    6) = (   0.3750000   0.3750000  -0.3536068), wk =   0.0833333
        k(    7) = (   0.1250000   0.1250000   0.1178689), wk =   0.1666667
        k(    8) = (   0.1250000   0.1250000  -0.3536068), wk =   0.0833333
        k(    9) = (   0.1250000   0.3750000   0.1178689), wk =   0.3333333
        k(   10) = (   0.1250000   0.3750000  -0.3536068), wk =   0.1666667
        k(   11) = (   0.3750000   0.3750000   0.1178689), wk =   0.1666667
        k(   12) = (   0.3750000   0.3750000  -0.3536068), wk =   0.0833333

     G cutoff =  132.2552  (   9029 G-vectors)     FFT grid: ( 24, 24, 36)
     G cutoff =   52.9021  (   2277 G-vectors)  smooth grid: ( 15, 15, 24)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.06 Mb     (    288,  14)
        NL pseudopotentials             0.16 Mb     (    288,  36)
        Each V/rho on FFT grid          0.63 Mb     (  20736,   2)
        Each G-vector array             0.07 Mb     (   9029)
        G-vector shells                 0.01 Mb     (    662)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.25 Mb     (    288,  56)
        Each subspace H/S matrix        0.05 Mb     (     56,  56)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     36,  14)
        Arrays for rho mixing           2.53 Mb     (  20736,   8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms

     starting charge   19.99933, renormalised to   20.00000
     Starting wfc are   12 atomic +    2 random wfc

     total cpu time spent up to now is      1.16 secs

     per-process dynamical memory:    13.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.2

     total cpu time spent up to now is      1.71 secs

     total energy              =    -170.61747773 Ry
     Harris-Foulkes estimate   =    -170.73062888 Ry
     estimated scf accuracy    <       1.83550399 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.00 Bohr mag/cell

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is      2.21 secs

     total energy              =    -171.03688699 Ry
     Harris-Foulkes estimate   =    -171.70349481 Ry
     estimated scf accuracy    <       2.02915694 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.53 Bohr mag/cell

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-03,  avg # of iterations =  1.7

     total cpu time spent up to now is      2.67 secs

     total energy              =    -171.40389128 Ry
     Harris-Foulkes estimate   =    -171.35357248 Ry
     estimated scf accuracy    <       0.08012364 Ry

     total magnetization       =     2.33 Bohr mag/cell
     absolute magnetization    =     2.43 Bohr mag/cell

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is      3.12 secs

     total energy              =    -171.43476861 Ry
     Harris-Foulkes estimate   =    -171.43670807 Ry
     estimated scf accuracy    <       0.02008773 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.58 Bohr mag/cell

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is      3.57 secs

     total energy              =    -171.43457206 Ry
     Harris-Foulkes estimate   =    -171.44262004 Ry
     estimated scf accuracy    <       0.08381738 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.54 Bohr mag/cell

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is      4.01 secs

     total energy              =    -171.43912738 Ry
     Harris-Foulkes estimate   =    -171.43870017 Ry
     estimated scf accuracy    <       0.00198809 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.52 Bohr mag/cell

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      4.46 secs

     total energy              =    -171.43927431 Ry
     Harris-Foulkes estimate   =    -171.43920088 Ry
     estimated scf accuracy    <       0.00047747 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.49 Bohr mag/cell

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-06,  avg # of iterations =  1.5

     total cpu time spent up to now is      4.92 secs

     total energy              =    -171.43933577 Ry
     Harris-Foulkes estimate   =    -171.43933643 Ry
     estimated scf accuracy    <       0.00001564 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.82E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is      5.41 secs

     total energy              =    -171.43934081 Ry
     Harris-Foulkes estimate   =    -171.43934087 Ry
     estimated scf accuracy    <       0.00000200 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration # 10     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.98E-09,  avg # of iterations =  1.5

     total cpu time spent up to now is      5.87 secs

     total energy              =    -171.43934124 Ry
     Harris-Foulkes estimate   =    -171.43934121 Ry
     estimated scf accuracy    <       0.00000017 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     iteration # 11     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      6.30 secs

     End of self-consistent calculation

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


          k = 0.1250 0.1250 0.1179 (   288 PWs)   bands (ev):

     7.0678  10.7420  11.1474  12.3978  13.0136  13.0186  13.3234  13.8333
    14.2238  14.5525  14.7977  18.3343  28.1017  28.4565

          k = 0.1250 0.1250-0.3536 (   288 PWs)   bands (ev):

     9.5334   9.5334  11.8075  11.8076  12.7984  12.7985  13.7197  13.7197
    13.9089  13.9089  15.0339  15.0339  31.7594  31.7595

          k = 0.1250 0.3750 0.1179 (   286 PWs)   bands (ev):

     9.6806  11.2951  11.7922  12.0053  12.4443  12.7866  13.3307  13.6938
    14.4579  14.7025  14.9079  19.6231  22.7158  28.6255

          k = 0.1250 0.3750-0.3536 (   282 PWs)   bands (ev):

    10.3734  10.3734  12.5877  12.5877  13.0381  13.0381  13.0705  13.0705
    14.5281  14.5281  16.3090  16.3090  23.6271  23.6271

          k = 0.3750 0.3750 0.1179 (   277 PWs)   bands (ev):

    10.4994  10.8437  11.1354  11.1759  13.3937  13.5756  14.4145  14.5520
    14.6505  14.8183  16.3675  20.8179  24.7053  26.1260

          k = 0.3750 0.3750-0.3536 (   284 PWs)   bands (ev):

    11.5828  11.5828  11.7715  11.7715  12.0662  12.0662  13.9358  13.9358
    14.5581  14.5582  19.7210  19.7210  24.9044  24.9044

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


          k = 0.1250 0.1250 0.1179 (   288 PWs)   bands (ev):

     7.1179  11.1561  11.8296  13.1173  13.7342  13.8274  13.9256  14.4776
    14.8901  15.1890  15.6249  18.6810  28.3365  28.6582

          k = 0.1250 0.1250-0.3536 (   288 PWs)   bands (ev):

     9.6463   9.6463  12.5262  12.5262  13.4333  13.4333  14.5017  14.5018
    14.5262  14.5263  15.7260  15.7260  31.9879  31.9879

          k = 0.1250 0.3750 0.1179 (   286 PWs)   bands (ev):

     9.8336  11.8434  12.2644  12.6034  13.0750  13.4447  14.0404  14.3349
    15.1507  15.4969  15.6569  19.9778  23.0479  28.8554

          k = 0.1250 0.3750-0.3536 (   282 PWs)   bands (ev):

    10.7895  10.7896  13.1634  13.1635  13.5506  13.5506  13.7129  13.7130
    15.3211  15.3211  16.8388  16.8388  23.9761  23.9761

          k = 0.3750 0.3750 0.1179 (   277 PWs)   bands (ev):

    10.8249  11.2841  11.7524  11.7554  14.0712  14.1592  15.0774  15.3165
    15.4523  15.6748  16.8353  21.0891  24.9310  26.3800

          k = 0.3750 0.3750-0.3536 (   284 PWs)   bands (ev):

    11.9821  11.9822  12.3413  12.3413  12.6824  12.6824  14.5812  14.5812
    15.4522  15.4523  20.0852  20.0852  25.1753  25.1753

     the Fermi energy is    15.4336 ev

!    total energy              =    -171.43934125 Ry
     Harris-Foulkes estimate   =    -171.43934125 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       1.17701474 Ry
     hartree contribution      =      28.49858767 Ry
     xc contribution           =     -59.22642257 Ry
     ewald contribution        =    -141.88841449 Ry
     smearing contrib. (-TS)   =      -0.00010660 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.46 Bohr mag/cell

     convergence has been achieved in  11 iterations

     Writing output data file ni.save
 
     PWSCF        :     6.40s CPU time,    6.58s wall time

     init_run     :     1.08s CPU
     electrons    :     5.15s CPU

     Called by init_run:
     wfcinit      :     0.07s CPU
     potinit      :     0.04s CPU

     Called by electrons:
     c_bands      :     2.18s CPU (      11 calls,   0.198 s avg)
     sum_band     :     1.77s CPU (      11 calls,   0.161 s avg)
     v_of_rho     :     0.13s CPU (      12 calls,   0.011 s avg)
     newd         :     0.97s CPU (      12 calls,   0.080 s avg)
     mix_rho      :     0.07s CPU (      11 calls,   0.006 s avg)

     Called by c_bands:
     init_us_2    :     0.06s CPU (     276 calls,   0.000 s avg)
     cegterg      :     1.97s CPU (     132 calls,   0.015 s avg)

     Called by *egterg:
     h_psi        :     1.54s CPU (     352 calls,   0.004 s avg)
     s_psi        :     0.07s CPU (     352 calls,   0.000 s avg)
     g_psi        :     0.04s CPU (     208 calls,   0.000 s avg)
     cdiaghg      :     0.20s CPU (     340 calls,   0.001 s avg)

     Called by h_psi:
     add_vuspsi   :     0.08s CPU (     352 calls,   0.000 s avg)

     General routines
     calbec       :     0.09s CPU (     484 calls,   0.000 s avg)
     cft3s        :     1.54s CPU (   10546 calls,   0.000 s avg)
     interpolate  :     0.07s CPU (      46 calls,   0.002 s avg)
     davcio       :     0.00s CPU (     408 calls,   0.000 s avg)
 
     Parallel routines
