quantum-espresso/tests/lsda-cg.ref

     Program PWSCF     v.4.1a   starts ...
     Today is 11Jul2009 at  9:32:29 

     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 =            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 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
        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      0.84 secs

     per-process dynamical memory:     7.6 Mb

     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      1.06 secs

     total energy              =     -85.31475200 Ry
     Harris-Foulkes estimate   =     -85.36277020 Ry
     estimated scf accuracy    <       0.90659880 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 =  9.07E-03,  avg # of iterations =  3.3

     total cpu time spent up to now is      1.23 secs

     total energy              =     -85.53307360 Ry
     Harris-Foulkes estimate   =     -85.84527890 Ry
     estimated scf accuracy    <       0.95698796 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 =  9.07E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.40 secs

     total energy              =     -85.70726735 Ry
     Harris-Foulkes estimate   =     -85.67604098 Ry
     estimated scf accuracy    <       0.04526506 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 =  4.53E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.56 secs

     total energy              =     -85.72319948 Ry
     Harris-Foulkes estimate   =     -85.72295677 Ry
     estimated scf accuracy    <       0.00045139 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 =  4.51E-06,  avg # of iterations =  3.9

     total cpu time spent up to now is      1.75 secs

     total energy              =     -85.72335534 Ry
     Harris-Foulkes estimate   =     -85.72327120 Ry
     estimated scf accuracy    <       0.00006395 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 =  6.40E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is      1.91 secs

     total energy              =     -85.72339292 Ry
     Harris-Foulkes estimate   =     -85.72337741 Ry
     estimated scf accuracy    <       0.00008277 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 =  6.40E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is      2.08 secs

     total energy              =     -85.72339913 Ry
     Harris-Foulkes estimate   =     -85.72339226 Ry
     estimated scf accuracy    <       0.00001807 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 =  1.81E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      2.25 secs

     total energy              =     -85.72339935 Ry
     Harris-Foulkes estimate   =     -85.72339662 Ry
     estimated scf accuracy    <       0.00000547 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 =  5.47E-08,  avg # of iterations =  3.0
  52    2.000000   -2.000000   -2.000000   0.485339E-02  -0.283610E-18
  53    2.000000    2.000000   -2.000000   0.485339E-02   0.154452E-17
  54   -2.000000   -2.000000   -2.000000   0.485339E-02   0.172342E-17
  55    2.000000   -2.000000    2.000000   0.485339E-02   0.294513E-17
  56   -2.000000    2.000000   -2.000000   0.485339E-02  -0.363798E-17
  57    2.000000    2.000000    2.000000   0.485339E-02  -0.249401E-17
  58   -2.000000   -2.000000    2.000000   0.485339E-02  -0.238742E-17
  59   -2.000000    2.000000    2.000000   0.485339E-02  -0.121733E-17

     total cpu time spent up to now is      2.40 secs

     End of self-consistent calculation

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


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

     6.3750  12.4373  12.7323  12.7323  13.8399  13.8399  37.2307  41.0671
    43.4115

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

     9.2056  12.0604  12.6971  13.0396  13.7423  14.7847  28.9044  34.6221
    41.7709

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

    10.3034  12.3170  12.8642  13.0985  14.6703  16.6317  22.1064  35.6778
    38.1892

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

     7.9449  11.9811  12.9286  13.0719  13.6676  14.1614  33.2111  38.4341
    38.7924

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

    10.0138  11.3041  12.9384  13.7119  14.5662  14.8881  29.9536  33.4465
    34.2670

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

    11.0404  11.3661  12.4804  13.8999  14.6520  20.4137  23.8800  27.7788
    30.1429

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

    10.6940  11.8161  12.2430  13.4380  14.3023  16.5378  25.7640  31.6196
    34.9275

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

    10.3601  10.8355  13.8885  14.3643  14.7570  17.9868  26.7277  28.0811
    31.8606

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

     9.6583  12.6903  12.6903  13.2183  14.4200  14.4200  24.6748  38.8452
    41.6264

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

    11.0757  11.7367  12.4051  13.4403  14.3578  19.0764  22.8045  29.0405
    36.4042

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


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

     6.4364  13.2114  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):

     9.3440  12.7275  13.4192  13.7984  14.5376  15.5710  29.1563  34.7855
    41.8195

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

    10.8024  12.9457  13.6006  13.6525  15.5246  17.0815  22.5344  35.7966
    38.3365

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

     8.0203  12.7147  13.6857  13.8685  14.4267  14.9402  33.4084  38.5932
    38.8734

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

    10.2528  11.9893  13.5738  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  11.9926  13.1362  14.6382  15.5432  20.7579  24.1571  28.0298
    30.3200

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

    11.0650  12.4039  12.9291  14.1813  15.1343  17.1407  26.0486  31.8049
    35.0926

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

    10.8292  11.4955  14.5939  15.1560  15.6351  18.3037  27.0259  28.2535
    31.9595

          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  13.0592  14.1777  15.2196  19.4772  23.1584  29.2606
    36.5524

     the Fermi energy is    15.3085 ev

!    total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30207416 Ry
     hartree contribution      =      14.33697666 Ry
     xc contribution           =     -29.60844760 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00004213 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        :     2.50s CPU time,    2.62s wall time

     init_run     :     0.79s CPU
     electrons    :     1.56s CPU

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

     Called by electrons:
     c_bands      :     0.83s CPU (       9 calls,   0.093 s avg)
     sum_band     :     0.42s CPU (       9 calls,   0.047 s avg)
     v_of_rho     :     0.05s CPU (      10 calls,   0.005 s avg)
     newd         :     0.21s CPU (      10 calls,   0.021 s avg)
     mix_rho      :     0.02s CPU (       9 calls,   0.002 s avg)

     Called by c_bands:
     init_us_2    :     0.02s CPU (     380 calls,   0.000 s avg)
     ccgdiagg     :     0.61s CPU (     180 calls,   0.003 s avg)
     wfcrot       :     0.24s CPU (     180 calls,   0.001 s avg)

     Called by *cgdiagg:
     h_psi        :     0.74s CPU (    4110 calls,   0.000 s avg)
     s_psi        :     0.03s CPU (    8040 calls,   0.000 s avg)
     cdiaghg      :     0.01s CPU (     180 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.03s CPU (    4110 calls,   0.000 s avg)

     General routines
     calbec       :     0.03s CPU (    8220 calls,   0.000 s avg)
     cft3         :     0.05s CPU (     142 calls,   0.000 s avg)
     cft3s        :     0.63s CPU (   12758 calls,   0.000 s avg)
     interpolate  :     0.02s CPU (      38 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     560 calls,   0.000 s avg)