quantum-espresso/tests/spinorbit.ref

     Program PWSCF     v.4.0cvs starts ...
     Today is 23Nov2007 at 10:51:13 

     Ultrasoft (Vanderbilt) Pseudopotentials and 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
     Generating pointlists ...
     new r_m :   0.2917


     bravais-lattice index     =            2
     lattice parameter (a_0)   =       7.4200  a.u.
     unit-cell volume          =     102.1296 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.420000  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 Pt read from file Ptrel.RRKJ3.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Pt            10.00    79.90000     Pt( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

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

     number of k points=   10  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

     G cutoff =  348.6487  (   6855 G-vectors)     FFT grid: ( 27, 27, 27)
     G cutoff =  167.3514  (   2229 G-vectors)  smooth grid: ( 20, 20, 20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.16 Mb     (    586,  18)
        NL pseudopotentials             0.12 Mb     (    293,  26)
        Each V/rho on FFT grid          0.30 Mb     (  19683)
        Each G-vector array             0.05 Mb     (   6855)
        G-vector shells                 0.00 Mb     (    119)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.64 Mb     (    586,  72)
        Each subspace H/S matrix        0.08 Mb     (     72,  72)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     26,   2,  18)
        Arrays for rho mixing           2.40 Mb     (  19683,   8)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99989, renormalised to   10.00000
     Starting wfc are   18 atomic wfcs

     total cpu time spent up to now is      4.66 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.63E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is      9.08 secs

     total energy              =   -69.48938333 Ry
     Harris-Foulkes estimate   =   -69.49382576 Ry
     estimated scf accuracy    <     0.00669665 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.70E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     11.28 secs

     total energy              =   -69.49113618 Ry
     Harris-Foulkes estimate   =   -69.49216661 Ry
     estimated scf accuracy    <     0.00173656 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is     13.27 secs

     total energy              =   -69.49152610 Ry
     Harris-Foulkes estimate   =   -69.49152597 Ry
     estimated scf accuracy    <     0.00002117 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is     15.32 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   289 PWs)   bands (ev):

     7.8772   7.8772  13.2296  13.2296  13.4268  13.4268  14.4379  14.4379
    15.9230  15.9230  16.1367  16.1367  35.3888  35.3888  36.0586  36.0586
    39.4166  39.4166

          k =-0.3750 0.3750-0.1250 (   290 PWs)   bands (ev):

    10.2486  10.2486  12.9957  12.9957  13.5536  13.5536  14.7284  14.7284
    15.8290  15.8290  17.6684  17.6684  29.6955  29.6955  34.5992  34.5992
    37.2964  37.2964

          k = 0.3750-0.3750 0.6250 (   280 PWs)   bands (ev):

    10.6355  10.6355  13.0663  13.0663  14.2342  14.2342  15.0194  15.0194
    17.6458  17.6458  19.5050  19.5050  23.6877  23.6877  34.1691  34.1691
    35.7959  35.7959

          k = 0.1250-0.1250 0.3750 (   293 PWs)   bands (ev):

     9.3017   9.3017  12.6963  12.6963  13.7331  13.7331  14.9247  14.9247
    15.6321  15.6321  16.6866  16.6866  33.0451  33.0451  36.5818  36.5818
    37.3442  37.3442

          k =-0.1250 0.6250 0.1250 (   287 PWs)   bands (ev):

    10.8909  10.8909  11.8402  11.8402  14.0060  14.0060  15.7865  15.7865
    17.0483  17.0483  17.7788  17.7788  29.8173  29.8173  33.2625  33.2625
    34.5896  34.5896

          k = 0.6250-0.1250 0.8750 (   282 PWs)   bands (ev):

    11.6208  11.6208  12.1717  12.1717  13.7383  13.7383  15.9949  15.9949
    17.6847  17.6847  22.8389  22.8389  24.6337  24.6337  28.6993  28.6993
    31.3281  31.3281

          k = 0.3750 0.1250 0.6250 (   283 PWs)   bands (ev):

    11.4019  11.4019  12.7869  12.7869  13.1478  13.1478  15.2403  15.2403
    16.8802  16.8802  19.5406  19.5406  26.7748  26.7748  31.9767  31.9767
    34.7573  34.7573

          k =-0.1250-0.8750 0.1250 (   282 PWs)   bands (ev):

    10.7846  10.7846  11.2352  11.2352  15.8008  15.8008  16.9114  16.9114
    17.9874  17.9874  20.3559  20.3559  26.3675  26.3675  29.2337  29.2337
    31.0473  31.0473

          k =-0.3750 0.3750 0.3750 (   281 PWs)   bands (ev):

    10.1225  10.1225  13.2701  13.2701  14.3343  14.3343  14.8705  14.8705
    16.9003  16.9003  17.4679  17.4679  26.2485  26.2485  34.5189  34.5189
    38.0606  38.0606

          k = 0.3750-0.3750 1.1250 (   280 PWs)   bands (ev):

    11.5841  11.5841  12.6793  12.6793  13.7605  13.7605  15.1969  15.1969
    17.0723  17.0723  21.4666  21.4666  24.6729  24.6729  29.9118  29.9118
    35.7355  35.7355

     the Fermi energy is    17.6826 ev

!    total energy              =   -69.49152948 Ry
     Harris-Foulkes estimate   =   -69.49152950 Ry
     estimated scf accuracy    <     0.00000005 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    17.06723909 Ry
     hartree contribution      =     3.77047695 Ry
     xc contribution           =   -28.53653001 Ry
     ewald contribution        =   -61.79059399 Ry
     smearing contrib. (-TS)   =    -0.00212152 Ry

     convergence has been achieved in   4 iterations


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -23.45
  -0.00015940  -0.00000000   0.00000000        -23.45     -0.00      0.00
   0.00000000  -0.00015940  -0.00000000          0.00    -23.45     -0.00
   0.00000000  -0.00000000  -0.00015940          0.00     -0.00    -23.45


     Writing output data file pwscf.save

     PWSCF        :    18.53s CPU time,   19.35s wall time

     init_run     :     4.18s CPU
     electrons    :    10.66s CPU
     stress       :     3.07s CPU


     electrons    :    10.66s CPU
     c_bands      :     7.67s CPU (       5 calls,   1.534 s avg)
     sum_band     :     2.13s CPU (       5 calls,   0.427 s avg)
     v_of_rho     :     0.05s CPU (       5 calls,   0.010 s avg)
     v_h          :     0.01s CPU (       5 calls,   0.002 s avg)
     v_xc         :     0.05s CPU (       6 calls,   0.008 s avg)
     newd         :     0.84s CPU (       5 calls,   0.167 s avg)
     mix_rho      :     0.06s CPU (       5 calls,   0.011 s avg)

     c_bands      :     7.67s CPU (       5 calls,   1.534 s avg)
     init_us_2    :     0.05s CPU (     120 calls,   0.000 s avg)
     cegterg      :     7.41s CPU (      50 calls,   0.148 s avg)

     sum_band     :     2.13s CPU (       5 calls,   0.427 s avg)
     becsum       :     0.02s CPU (      50 calls,   0.000 s avg)
     addusdens    :     0.65s CPU (       5 calls,   0.130 s avg)

     wfcrot       :     0.52s CPU (      10 calls,   0.052 s avg)
     cegterg      :     7.41s CPU (      50 calls,   0.148 s avg)
     h_psi        :     5.95s CPU (     182 calls,   0.033 s avg)
     g_psi        :     0.05s CPU (     122 calls,   0.000 s avg)
     overlap      :     0.50s CPU (     122 calls,   0.004 s avg)
     diaghg       :     0.45s CPU (     162 calls,   0.003 s avg)
     update       :     0.23s CPU (     122 calls,   0.002 s avg)
     last         :     0.16s CPU (      50 calls,   0.003 s avg)

     h_psi        :     5.95s CPU (     182 calls,   0.033 s avg)
     init         :     0.30s CPU (     182 calls,   0.002 s avg)
     firstfft     :     2.33s CPU (    2428 calls,   0.001 s avg)
     secondfft    :     2.09s CPU (    2428 calls,   0.001 s avg)
     add_vuspsi   :     0.29s CPU (     182 calls,   0.002 s avg)
     s_psi        :     0.32s CPU (     182 calls,   0.002 s avg)

     General routines
     ccalbec      :     0.42s CPU (     242 calls,   0.002 s avg)
     cft3         :     0.21s CPU (     116 calls,   0.002 s avg)
     cft3s        :     4.83s CPU (   11552 calls,   0.000 s avg)
     interpolate  :     0.11s CPU (      40 calls,   0.003 s avg)
     davcio       :     0.00s CPU (     170 calls,   0.000 s avg)