quantum-espresso/tests/lattice-ibrav12-kauto.ref

     Program PWSCF     v.4.0cvs starts ...
     Today is 23Nov2007 at 10:29:55 

     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


     bravais-lattice index     =           12
     lattice parameter (a_0)   =      10.0000  a.u.
     unit-cell volume          =    2984.9623 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         2.00
     number of Kohn-Sham states=            1
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  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)=  10.000000  celldm(2)=   1.500000  celldm(3)=   2.000000
     celldm(4)=   0.100000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.150000  1.492481  0.000000 )  
               a(3) = (  0.000000  0.000000  2.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000 -0.100504  0.000000 )  
               b(2) = (  0.000000  0.670025  0.000000 )  
               b(3) = (  0.000000  0.000000  0.500000 )  


     PseudoPot. # 1 for H  read from file H.vbc.UPF
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00080     H ( 1.00)

      4 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           H   tau(  1) = (   0.0000000   0.0000000  -0.0661404  )
         2           H   tau(  2) = (   0.0000000   0.0000000   0.0661404  )

     number of k points=    2
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.1423804   0.1250000), wk =   1.0000000
        k(    2) = (   0.2500000  -0.1926322   0.1250000), wk =   1.0000000

     G cutoff =  253.3030  (  50347 G-vectors)     FFT grid: ( 32, 48, 64)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.10 Mb     (   6314,   1)
        NL pseudopotentials             0.00 Mb     (   6314,   0)
        Each V/rho on FFT grid          1.50 Mb     (  98304)
        Each G-vector array             0.38 Mb     (  50347)
        G-vector shells                 0.07 Mb     (   9783)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.39 Mb     (   6314,   4)
        Each subspace H/S matrix        0.00 Mb     (      4,   4)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      0,   1)
        Arrays for rho mixing          12.00 Mb     (  98304,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.004355

     starting charge    1.99995, renormalised to    2.00000

     negative rho (up, down):  0.435E-02 0.000E+00
     Starting wfc are    2 atomic wfcs

     total cpu time spent up to now is      0.47 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  0.127E-02 0.000E+00

     total cpu time spent up to now is      0.71 secs

     total energy              =    -2.22015005 Ry
     Harris-Foulkes estimate   =    -2.29038534 Ry
     estimated scf accuracy    <     0.13322991 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.66E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.273E-03 0.000E+00

     total cpu time spent up to now is      0.91 secs

     total energy              =    -2.23113608 Ry
     Harris-Foulkes estimate   =    -2.23158548 Ry
     estimated scf accuracy    <     0.00100485 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.361E-04 0.000E+00

     total cpu time spent up to now is      1.14 secs

     total energy              =    -2.23142864 Ry
     Harris-Foulkes estimate   =    -2.23142978 Ry
     estimated scf accuracy    <     0.00001141 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.70E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      1.29 secs

     End of self-consistent calculation

          k = 0.2500 0.1424 0.1250 (  6314 PWs)   bands (ev):

   -10.2886

          k = 0.2500-0.1926 0.1250 (  6310 PWs)   bands (ev):

   -10.2873

!    total energy              =    -2.23142975 Ry
     Harris-Foulkes estimate   =    -2.23142969 Ry
     estimated scf accuracy    <     0.00000039 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -3.69694239 Ry
     hartree contribution      =     1.95087283 Ry
     xc contribution           =    -1.31441937 Ry
     ewald contribution        =     0.82905917 Ry

     convergence has been achieved in   4 iterations

     Writing output data file pwscf.save

     PWSCF        :     1.39s CPU time,    1.57s wall time

     init_run     :     0.46s CPU
     electrons    :     0.82s CPU


     electrons    :     0.82s CPU
     c_bands      :     0.29s CPU (       4 calls,   0.072 s avg)
     sum_band     :     0.16s CPU (       4 calls,   0.040 s avg)
     v_of_rho     :     0.25s CPU (       5 calls,   0.050 s avg)
     v_h          :     0.06s CPU (       5 calls,   0.012 s avg)
     v_xc         :     0.19s CPU (       5 calls,   0.038 s avg)
     mix_rho      :     0.08s CPU (       4 calls,   0.019 s avg)

     c_bands      :     0.29s CPU (       4 calls,   0.072 s avg)
     cegterg      :     0.28s CPU (       8 calls,   0.036 s avg)

     sum_band     :     0.16s CPU (       4 calls,   0.040 s avg)

     wfcrot       :     0.06s CPU (       2 calls,   0.028 s avg)
     cegterg      :     0.28s CPU (       8 calls,   0.036 s avg)
     h_psi        :     0.32s CPU (      22 calls,   0.014 s avg)
     g_psi        :     0.00s CPU (      12 calls,   0.000 s avg)
     overlap      :     0.00s CPU (      12 calls,   0.000 s avg)
     diaghg       :     0.00s CPU (      20 calls,   0.000 s avg)
     update       :     0.00s CPU (      12 calls,   0.000 s avg)
     last         :     0.00s CPU (       8 calls,   0.000 s avg)

     h_psi        :     0.32s CPU (      22 calls,   0.014 s avg)
     init         :     0.00s CPU (      22 calls,   0.000 s avg)
     firstfft     :     0.15s CPU (      24 calls,   0.006 s avg)
     secondfft    :     0.14s CPU (      24 calls,   0.006 s avg)

     General routines
     cft3         :     0.13s CPU (      15 calls,   0.009 s avg)
     cft3s        :     0.31s CPU (      56 calls,   0.006 s avg)
     davcio       :     0.00s CPU (      26 calls,   0.000 s avg)