quantum-espresso/tests/lsda-mixing_ndim.ref

     Program PWSCF     v.4.1a   starts ...
     Today is 11Jul2009 at  9:32:40 

     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


     bravais-lattice index     =            2
     lattice parameter (a_0)   =       6.4800  a.u.
     unit-cell volume          =      68.0244 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     288.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            4  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

     celldm(1)=   6.480000  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 a_0)
               a(1) = ( -0.500000  0.000000  0.500000 )  
               a(2) = (  0.000000  0.500000  0.500000 )  
               a(3) = ( -0.500000  0.500000  0.000000 )  

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


     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

     48 Sym.Ops. (with inversion)


   Cartesian axes

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

     number of k points=   20  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500
        k(   11) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(   12) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(   13) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(   14) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(   15) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(   16) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(   17) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(   18) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(   19) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   20) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     G cutoff =  306.3252  (   5601 G-vectors)     FFT grid: ( 25, 25, 25)
     G cutoff =  102.1084  (   1067 G-vectors)  smooth grid: ( 15, 15, 15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (    144,   9)
        NL pseudopotentials             0.04 Mb     (    144,  18)
        Each V/rho on FFT grid          0.48 Mb     (  15625,   2)
        Each G-vector array             0.04 Mb     (   5601)
        G-vector shells                 0.00 Mb     (    104)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.08 Mb     (    144,  36)
        Each subspace H/S matrix        0.02 Mb     (     36,  36)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     18,   9)
        Arrays for rho mixing           0.95 Mb     (  15625,   4)

     Check: negative/imaginary core charge=   -0.000015    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99966, renormalised to   10.00000
     Starting wfc are    6 atomic +    3 random wfc

     total cpu time spent up to now is      0.85 secs

     per-process dynamical memory:     7.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.5

     total cpu time spent up to now is      1.06 secs

     total energy              =     -85.30555924 Ry
     Harris-Foulkes estimate   =     -85.36640314 Ry
     estimated scf accuracy    <       0.92028035 Ry

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

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-03,  avg # of iterations =  1.9

     total cpu time spent up to now is      1.21 secs

     total energy              =     -85.52433182 Ry
     Harris-Foulkes estimate   =     -85.85735982 Ry
     estimated scf accuracy    <       1.00824645 Ry

     total magnetization       =     0.70 Bohr mag/cell
     absolute magnetization    =     0.77 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      1.36 secs

     total energy              =     -85.70688770 Ry
     Harris-Foulkes estimate   =     -85.67488439 Ry
     estimated scf accuracy    <       0.04598695 Ry

     total magnetization       =     1.01 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.60E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is      1.50 secs

     total energy              =     -85.72318398 Ry
     Harris-Foulkes estimate   =     -85.72298378 Ry
     estimated scf accuracy    <       0.00053474 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.35E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is      1.67 secs

     total energy              =     -85.72334924 Ry
     Harris-Foulkes estimate   =     -85.72327578 Ry
     estimated scf accuracy    <       0.00008053 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.05E-07,  avg # of iterations =  1.5

     total cpu time spent up to now is      1.82 secs

     total energy              =     -85.72339524 Ry
     Harris-Foulkes estimate   =     -85.72337220 Ry
     estimated scf accuracy    <       0.00008976 Ry

     total magnetization       =     0.72 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.05E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is      1.97 secs

     total energy              =     -85.72340017 Ry
     Harris-Foulkes estimate   =     -85.72339263 Ry
     estimated scf accuracy    <       0.00001533 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.79 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  1.0
  52    2.000000   -2.000000   -2.000000   0.485313E-02   0.197352E-18
  53    2.000000    2.000000   -2.000000   0.485313E-02   0.175613E-17
  54   -2.000000   -2.000000   -2.000000   0.485313E-02   0.146820E-17
  55    2.000000   -2.000000    2.000000   0.485313E-02   0.156281E-17
  56   -2.000000    2.000000   -2.000000   0.485313E-02  -0.233058E-17
  57    2.000000    2.000000    2.000000   0.485313E-02  -0.211742E-17
  58   -2.000000   -2.000000    2.000000   0.485313E-02  -0.236078E-17
  59   -2.000000    2.000000    2.000000   0.485313E-02  -0.164818E-17

     total cpu time spent up to now is      2.11 secs

     End of self-consistent calculation

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.3757  12.4372  12.7322  12.7322  13.8398  13.8398  37.2313  41.0678
    43.4121

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.2062  12.0604  12.6971  13.0395  13.7422  14.7846  28.9049  34.6227
    41.7716

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.3036  12.3170  12.8642  13.0987  14.6702  16.6320  22.1066  35.6784
    38.1896

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     7.9456  11.9810  12.9285  13.0718  13.6676  14.1613  33.2116  38.4346
    38.7930

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.0143  11.3041  12.9384  13.7118  14.5661  14.8881  29.9541  33.4470
    34.2675

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.0405  11.3661  12.4804  13.8999  14.6518  20.4141  23.8804  27.7793
    30.1434

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    10.6943  11.8162  12.2431  13.4379  14.3022  16.5379  25.7645  31.6201
    34.9280

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.3603  10.8355  13.8884  14.3642  14.7568  17.9872  26.7281  28.0816
    31.8612

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.6587  12.6902  12.6902  13.2187  14.4199  14.4199  24.6752  38.8460
    41.6269

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.0758  11.7368  12.4051  13.4402  14.3576  19.0767  22.8049  29.0410
    36.4047

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.4358  13.2127  13.5326  13.5326  14.5925  14.5925  37.3660  41.0779
    43.5290

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.3436  12.7285  13.4204  13.7997  14.5390  15.5725  29.1562  34.7852
    41.8188

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.8029  12.9466  13.6018  13.6532  15.5262  17.0821  22.5348  35.7961
    38.3362

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     8.0197  12.7158  13.6870  13.8699  14.4280  14.9416  33.4082  38.5929
    38.8728

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.2527  11.9903  13.5748  14.5159  15.3878  15.5745  30.1590  33.6287
    34.4020

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.5598  11.9935  13.1371  14.6396  15.5448  20.7580  24.1570  28.0297
    30.3197

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    11.0651  12.4047  12.9302  14.1826  15.1358  17.1416  26.0486  31.8047
    35.0923

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.8297  11.4964  14.5949  15.1575  15.6367  18.3039  27.0260  28.2531
    31.9590

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.9861  13.4294  13.4294  13.5644  15.2549  15.2549  25.0151  38.8309
    41.7799

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.6421  12.2613  13.0601  14.1790  15.2211  19.4775  23.1586  29.2605
    36.5520

     the Fermi energy is    15.3102 ev

!    total energy              =     -85.72339899 Ry
     Harris-Foulkes estimate   =     -85.72339894 Ry
     estimated scf accuracy    <       0.00000012 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30275565 Ry
     hartree contribution      =      14.33600006 Ry
     xc contribution           =     -29.60814225 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00003190 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     convergence has been achieved in   8 iterations

     Writing output data file pwscf.save
 
     PWSCF        :     2.21s CPU time,    2.27s wall time

     init_run     :     0.79s CPU
     electrons    :     1.26s CPU

     Called by init_run:
     wfcinit      :     0.03s CPU
     potinit      :     0.01s CPU

     Called by electrons:
     c_bands      :     0.63s CPU (       8 calls,   0.078 s avg)
     sum_band     :     0.38s CPU (       8 calls,   0.048 s avg)
     v_of_rho     :     0.04s CPU (       9 calls,   0.005 s avg)
     newd         :     0.18s CPU (       9 calls,   0.020 s avg)
     mix_rho      :     0.01s CPU (       8 calls,   0.002 s avg)

     Called by c_bands:
     init_us_2    :     0.02s CPU (     340 calls,   0.000 s avg)
     cegterg      :     0.58s CPU (     160 calls,   0.004 s avg)

     Called by *egterg:
     h_psi        :     0.45s CPU (     481 calls,   0.001 s avg)
     s_psi        :     0.01s CPU (     481 calls,   0.000 s avg)
     g_psi        :     0.01s CPU (     301 calls,   0.000 s avg)
     cdiaghg      :     0.08s CPU (     461 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.01s CPU (     481 calls,   0.000 s avg)

     General routines
     calbec       :     0.02s CPU (     641 calls,   0.000 s avg)
     cft3         :     0.04s CPU (     127 calls,   0.000 s avg)
     cft3s        :     0.41s CPU (    8404 calls,   0.000 s avg)
     interpolate  :     0.02s CPU (      34 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     500 calls,   0.000 s avg)