quantum-espresso/tests/uspp-singlegrid.ref

     Program PWSCF     v.3.2cvs starts ...
     Today is  4Sep2007 at 22:13:33 

     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)   =       6.7300  a.u.
     unit-cell volume          =      76.2053 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

     celldm(1)=   6.730000  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 Cu read from file Cu.pz-d-rrkjus.UPF
     Pseudo is Ultrasoft, Zval = 11.0
     Using radial grid of  899 points,  3 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cu            11.00    63.55000     Cu( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

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

     number of k points=    8  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.1875000
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.3750000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.1875000

     G cutoff =  114.7283  (   1243 G-vectors)     FFT grid: ( 16, 16, 16)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.03 Mb     (    169,  10)
        NL pseudopotentials             0.03 Mb     (    169,  13)
        Each V/rho on FFT grid          0.06 Mb     (   4096)
        Each G-vector array             0.01 Mb     (   1243)
        G-vector shells                 0.00 Mb     (     39)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.10 Mb     (    169,  40)
        Each subspace H/S matrix        0.02 Mb     (     40,  40)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     13,  10)
        Arrays for rho mixing           0.50 Mb     (   4096,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.004424

     starting charge   10.99968, renormalised to   11.00000

     negative rho (up, down):  0.442E-02 0.000E+00
     Starting wfc are    6 atomic +    4 random wfc

     total cpu time spent up to now is      1.13 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     negative rho (up, down):  0.415E-02 0.000E+00

     total cpu time spent up to now is      1.35 secs

     total energy              =   -87.73060484 Ry
     Harris-Foulkes estimate   =   -87.90581547 Ry
     estimated scf accuracy    <     0.23859143 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-03,  avg # of iterations =  2.0

     negative rho (up, down):  0.437E-02 0.000E+00

     total cpu time spent up to now is      1.49 secs

     total energy              =   -87.81188002 Ry
     Harris-Foulkes estimate   =   -87.90312884 Ry
     estimated scf accuracy    <     0.18258824 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-03,  avg # of iterations =  1.1

     negative rho (up, down):  0.440E-02 0.000E+00

     total cpu time spent up to now is      1.61 secs

     total energy              =   -87.84141776 Ry
     Harris-Foulkes estimate   =   -87.84192831 Ry
     estimated scf accuracy    <     0.00093370 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.49E-06,  avg # of iterations =  2.1

     negative rho (up, down):  0.441E-02 0.000E+00

     total cpu time spent up to now is      1.76 secs

     total energy              =   -87.84176801 Ry
     Harris-Foulkes estimate   =   -87.84177659 Ry
     estimated scf accuracy    <     0.00002966 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-07,  avg # of iterations =  2.3

     negative rho (up, down):  0.440E-02 0.000E+00

     total cpu time spent up to now is      1.89 secs

     total energy              =   -87.84176839 Ry
     Harris-Foulkes estimate   =   -87.84177003 Ry
     estimated scf accuracy    <     0.00000367 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-08,  avg # of iterations =  1.1

     negative rho (up, down):  0.440E-02 0.000E+00

     total cpu time spent up to now is      2.01 secs

     total energy              =   -87.84176891 Ry
     Harris-Foulkes estimate   =   -87.84176894 Ry
     estimated scf accuracy    <     0.00000008 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.15E-10,  avg # of iterations =  1.5

     negative rho (up, down):  0.440E-02 0.000E+00

     total cpu time spent up to now is      2.13 secs

     total energy              =   -87.84176892 Ry
     Harris-Foulkes estimate   =   -87.84176892 Ry
     estimated scf accuracy    <        1.1E-09 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.71E-12,  avg # of iterations =  1.4

     negative rho (up, down):  0.440E-02 0.000E+00

     total cpu time spent up to now is      2.25 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   169 PWs)   bands (ev):

     5.0030  11.1906  11.1906  11.1906  12.0775  12.0775  38.8738  41.0269
    41.0269  41.0269

          k =-0.2500 0.2500-0.2500 (   156 PWs)   bands (ev):

     7.1673  10.9451  11.3604  11.3604  12.1694  12.1694  27.5333  38.3812
    38.3812  38.4798

          k = 0.5000-0.5000 0.5000 (   156 PWs)   bands (ev):

     9.1117  11.1569  11.1569  12.6908  12.6908  13.4784  18.6386  37.0367
    37.6202  37.6202

          k = 0.0000 0.5000 0.0000 (   165 PWs)   bands (ev):

     7.8058  10.4267  11.6242  11.9070  11.9070  12.3716  32.3487  32.3487
    33.7678  34.5470

          k = 0.7500-0.2500 0.7500 (   158 PWs)   bands (ev):

     9.7646  10.3242  11.2573  11.8827  12.7343  15.5291  21.6047  27.6801
    31.3113  35.1388

          k = 0.5000 0.0000 0.5000 (   164 PWs)   bands (ev):

     9.6316  10.6700  10.8871  11.7316  12.0789  14.1964  24.5998  26.0320
    35.9060  37.3976

          k = 0.0000-1.0000 0.0000 (   150 PWs)   bands (ev):

     9.2571   9.7018  12.6714  12.8448  12.8448  16.0771  22.1076  28.1921
    28.1921  32.9207

          k =-0.5000-1.0000 0.0000 (   156 PWs)   bands (ev):

    10.0250  10.6710  10.6710  12.0454  12.8455  20.9561  20.9561  23.1354
    24.0610  44.6625

     the Fermi energy is    15.2842 ev

!    total energy              =   -87.84176892 Ry
     Harris-Foulkes estimate   =   -87.84176892 Ry
     estimated scf accuracy    <        5.4E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -10.24369472 Ry
     hartree contribution      =    18.89812391 Ry
     xc contribution           =   -14.06333018 Ry
     ewald contribution        =   -82.43214143 Ry
     smearing contrib. (-TS)   =    -0.00072649 Ry

     convergence has been achieved in   8 iterations


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   98.16
   0.00066731   0.00000000  -0.00000000         98.16      0.00     -0.00
  -0.00000000   0.00066731   0.00000000         -0.00     98.16      0.00
  -0.00000000   0.00000000   0.00066731         -0.00      0.00     98.16


     Writing output data file pwscf.save

     PWSCF        :     2.43s CPU time,    2.72s wall time

     init_run     :     1.01s CPU
     electrons    :     1.12s CPU
     stress       :     0.11s CPU


     electrons    :     1.12s CPU
     c_bands      :     0.80s CPU (       8 calls,   0.101 s avg)
     sum_band     :     0.21s CPU (       8 calls,   0.027 s avg)
     v_of_rho     :     0.02s CPU (       9 calls,   0.002 s avg)
     v_h          :     0.00s CPU (       9 calls,   0.000 s avg)
     v_xc         :     0.01s CPU (       9 calls,   0.002 s avg)
     newd         :     0.08s CPU (       9 calls,   0.009 s avg)
     mix_rho      :     0.00s CPU (       8 calls,   0.000 s avg)

     c_bands      :     0.80s CPU (       8 calls,   0.101 s avg)
     init_us_2    :     0.03s CPU (     144 calls,   0.000 s avg)
     cegterg      :     0.77s CPU (      64 calls,   0.012 s avg)

     sum_band     :     0.21s CPU (       8 calls,   0.027 s avg)
     becsum       :     0.00s CPU (      64 calls,   0.000 s avg)
     addusdens    :     0.07s CPU (       8 calls,   0.008 s avg)

     wfcrot       :     0.03s CPU (       8 calls,   0.004 s avg)
     cegterg      :     0.77s CPU (      64 calls,   0.012 s avg)
     h_psi        :     0.48s CPU (     204 calls,   0.002 s avg)
     g_psi        :     0.01s CPU (     132 calls,   0.000 s avg)
     overlap      :     0.04s CPU (     132 calls,   0.000 s avg)
     diaghg       :     0.16s CPU (     196 calls,   0.001 s avg)
     update       :     0.03s CPU (     132 calls,   0.000 s avg)
     last         :     0.02s CPU (      65 calls,   0.000 s avg)

     h_psi        :     0.48s CPU (     204 calls,   0.002 s avg)
     init         :     0.00s CPU (     204 calls,   0.000 s avg)
     firstfft     :     0.20s CPU (    1582 calls,   0.000 s avg)
     secondfft    :     0.20s CPU (    1582 calls,   0.000 s avg)
     add_vuspsi   :     0.02s CPU (     204 calls,   0.000 s avg)
     s_psi        :     0.03s CPU (     204 calls,   0.000 s avg)

     General routines
     ccalbec      :     0.04s CPU (     276 calls,   0.000 s avg)
     cft3         :     0.01s CPU (      47 calls,   0.000 s avg)
     cft3s        :     0.44s CPU (    3804 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     208 calls,   0.000 s avg)