quantum-espresso/tests/lsda-cg.ref

     Program PWSCF     v.3.2cvs starts ...
     Today is  4Sep2007 at 22: 3:17 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2500  nbrx = 14  nqfx =  8


     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 =            8  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 NiUS.RRKJ3.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     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
        Each subspace H/S matrix        0.00 Mb     (      9,   9)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     18,   9)
        Arrays for rho mixing           1.91 Mb     (  15625,   8)

     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      2.93 secs

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  4.3

     total cpu time spent up to now is      3.50 secs

     total energy              =   -85.31751393 Ry
     Harris-Foulkes estimate   =   -85.36263747 Ry
     estimated scf accuracy    <     0.90475550 Ry

     total magnetization       =     1.99 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.05E-03,  avg # of iterations =  3.3

     total cpu time spent up to now is      3.99 secs

     total energy              =   -85.53382961 Ry
     Harris-Foulkes estimate   =   -85.84273028 Ry
     estimated scf accuracy    <     0.94895487 Ry

     total magnetization       =     0.69 Bohr mag/cell
     absolute magnetization    =     0.77 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.05E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      4.45 secs

     total energy              =   -85.70720803 Ry
     Harris-Foulkes estimate   =   -85.67623539 Ry
     estimated scf accuracy    <     0.04503420 Ry

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

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.50E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is      4.92 secs

     total energy              =   -85.72320209 Ry
     Harris-Foulkes estimate   =   -85.72295235 Ry
     estimated scf accuracy    <     0.00046608 Ry

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

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.66E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      5.46 secs

     total energy              =   -85.72335540 Ry
     Harris-Foulkes estimate   =   -85.72327062 Ry
     estimated scf accuracy    <     0.00006363 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  6.36E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is      5.94 secs

     total energy              =   -85.72339273 Ry
     Harris-Foulkes estimate   =   -85.72337864 Ry
     estimated scf accuracy    <     0.00008111 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  6.36E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is      6.42 secs

     total energy              =   -85.72339916 Ry
     Harris-Foulkes estimate   =   -85.72339230 Ry
     estimated scf accuracy    <     0.00001804 Ry

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

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.80E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      6.89 secs

     total energy              =   -85.72339934 Ry
     Harris-Foulkes estimate   =   -85.72339667 Ry
     estimated scf accuracy    <     0.00000534 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  5.34E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      7.34 secs

     End of self-consistent calculation

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


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

     6.3750  12.4372  12.7322  12.7322  13.8398  13.8398  37.2307  41.0671
    43.4115

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

     9.2056  12.0603  12.6970  13.0395  13.7423  14.7846  28.9044  34.6221
    41.7709

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

    10.3034  12.3169  12.8642  13.0985  14.6703  16.6316  22.1063  35.6778
    38.1892

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

     7.9449  11.9810  12.9285  13.0719  13.6676  14.1613  33.2111  38.4341
    38.7924

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

    10.0138  11.3041  12.9383  13.7118  14.5661  14.8880  29.9535  33.4465
    34.2669

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

    11.0403  11.3660  12.4803  13.8998  14.6520  20.4137  23.8800  27.7788
    30.1429

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

    10.6940  11.8160  12.2430  13.4379  14.3023  16.5377  25.7640  31.6195
    34.9275

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

    10.3601  10.8354  13.8884  14.3643  14.7569  17.9868  26.7276  28.0811
    31.8606

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

     9.6583  12.6902  12.6902  13.2183  14.4199  14.4199  24.6748  38.8452
    41.6263

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

    11.0756  11.7366  12.4050  13.4402  14.3577  19.0763  22.8045  29.0405
    36.4041

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


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

     6.4364  13.2115  13.5313  13.5313  14.5911  14.5911  37.3665  41.0787
    43.5294

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

     9.3441  12.7275  13.4192  13.7984  14.5376  15.5711  29.1564  34.7855
    41.8195

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

    10.8025  12.9457  13.6006  13.6526  15.5247  17.0815  22.5345  35.7966
    38.3367

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

     8.0203  12.7147  13.6858  13.8686  14.4267  14.9402  33.4085  38.5933
    38.8734

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

    10.2529  11.9894  13.5739  14.5145  15.3863  15.5734  30.1592  33.6289
    34.4024

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

    11.5592  11.9927  13.1362  14.6383  15.5433  20.7579  24.1571  28.0298
    30.3200

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

    11.0650  12.4040  12.9292  14.1813  15.1344  17.1407  26.0486  31.8050
    35.0926

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

    10.8292  11.4955  14.5939  15.1560  15.6352  18.3038  27.0259  28.2535
    31.9596

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

     9.9861  13.4281  13.4281  13.5642  15.2534  15.2534  25.0150  38.8318
    41.7803

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

    11.6415  12.2606  13.0593  14.1778  15.2196  19.4772  23.1584  29.2606
    36.5525

     the Fermi energy is    15.3086 ev

!    total energy              =   -85.72339901 Ry
     Harris-Foulkes estimate   =   -85.72339901 Ry
     estimated scf accuracy    <        2.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     0.30205725 Ry
     hartree contribution      =    14.33700100 Ry
     xc contribution           =   -29.60845439 Ry
     ewald contribution        =   -70.75404435 Ry
     smearing contrib. (-TS)   =     0.00004148 Ry

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

     convergence has been achieved in   9 iterations

     Writing output data file pwscf.save

     PWSCF        :     7.48s CPU time,    8.73s wall time

     init_run     :     2.59s CPU
     electrons    :     4.41s CPU


     electrons    :     4.41s CPU
     c_bands      :     2.14s CPU (       9 calls,   0.238 s avg)
     sum_band     :     1.20s CPU (       9 calls,   0.133 s avg)
     v_of_rho     :     0.32s CPU (      10 calls,   0.032 s avg)
     v_h          :     0.02s CPU (      10 calls,   0.002 s avg)
     v_xc         :     0.30s CPU (      10 calls,   0.030 s avg)
     newd         :     0.65s CPU (      10 calls,   0.065 s avg)
     mix_rho      :     0.01s CPU (       9 calls,   0.001 s avg)

     c_bands      :     2.14s CPU (       9 calls,   0.238 s avg)
     init_us_2    :     0.07s CPU (     380 calls,   0.000 s avg)
     ccgdiagg     :     1.57s CPU (     180 calls,   0.009 s avg)

     sum_band     :     1.20s CPU (       9 calls,   0.133 s avg)
     becsum       :     0.01s CPU (     180 calls,   0.000 s avg)
     addusdens    :     0.74s CPU (       9 calls,   0.082 s avg)

     wfcrot1      :     0.60s CPU (     180 calls,   0.003 s avg)
     h_1psi       :     1.79s CPU (    5573 calls,   0.000 s avg)
     s_1psi       :     0.18s CPU (    3953 calls,   0.000 s avg)

     h_1psi       :     1.79s CPU (    5573 calls,   0.000 s avg)
     init         :     0.01s CPU (    5573 calls,   0.000 s avg)
     firstfft     :     0.63s CPU (    5573 calls,   0.000 s avg)
     secondfft    :     0.64s CPU (    5573 calls,   0.000 s avg)
     add_vuspsi   :     0.13s CPU (    5573 calls,   0.000 s avg)

     General routines
     ccalbec      :     0.22s CPU (    9706 calls,   0.000 s avg)
     cft3         :     0.22s CPU (     126 calls,   0.002 s avg)
     cft3s        :     1.34s CPU (   12804 calls,   0.000 s avg)
     interpolate  :     0.08s CPU (      38 calls,   0.002 s avg)
     davcio       :     0.00s CPU (     560 calls,   0.000 s avg)