quantum-espresso/tests/lattice-ibrav5.ref

     Program PWSCF     v.4.1CVS starts ...
     Today is 21Nov2008 at 17: 5: 7 

     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

     WARNING: Pseudopotential #  1 file : H.pz-vbc.UPF
     WARNING: WFC # 1(1S) IS NOT CORRECTLY NORMALIZED: norm=  0.999997
     WARNING: WFC HAS BEEN NOW RENORMALIZED 

     gamma-point specific algorithms are used



     bravais-lattice index     =            5
     lattice parameter (a_0)   =      10.0000  a.u.
     unit-cell volume          =     707.1068 (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)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.500000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.500000 -0.288675  0.816497 )  
               a(2) = (  0.000000  0.577350  0.816497 )  
               a(3) = ( -0.500000 -0.288675  0.816497 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000 -0.577350  0.408248 )  
               b(2) = (  0.000000  1.154701  0.408248 )  
               b(3) = ( -1.000000 -0.577350  0.408248 )  


     PseudoPot. # 1 for H  read from file H.pz-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)

     12 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=    1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =  253.3030  (   5968 G-vectors)     FFT grid: ( 32, 32, 32)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.01 Mb     (    730,   1)
        NL pseudopotentials             0.00 Mb     (    730,   0)
        Each V/rho on FFT grid          0.50 Mb     (  32768)
        Each G-vector array             0.05 Mb     (   5968)
        G-vector shells                 0.00 Mb     (    170)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.02 Mb     (    730,   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           4.00 Mb     (  32768,   8)

     Initial potential from superposition of free atoms

     starting charge    1.99995, renormalised to    2.00000

     negative rho (up, down):  0.556E-05 0.000E+00
     Starting wfc are    2 atomic wfcs

     total cpu time spent up to now is      0.03 secs

     per-process dynamical memory:     4.3 Mb

     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):  0.336E-06 0.000E+00

     total cpu time spent up to now is      0.05 secs

     total energy              =    -2.22433808 Ry
     Harris-Foulkes estimate   =    -2.29126416 Ry
     estimated scf accuracy    <     0.12787713 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.06 secs

     total energy              =    -2.23593185 Ry
     Harris-Foulkes estimate   =    -2.23619684 Ry
     estimated scf accuracy    <     0.00063745 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.08 secs

     total energy              =    -2.23646865 Ry
     Harris-Foulkes estimate   =    -2.23646732 Ry
     estimated scf accuracy    <     0.00003091 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.09 secs

     total energy              =    -2.23647142 Ry
     Harris-Foulkes estimate   =    -2.23646981 Ry
     estimated scf accuracy    <     0.00000315 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.10 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   730 PWs)   bands (ev):

   -10.2481

!    total energy              =    -2.23647188 Ry
     Harris-Foulkes estimate   =    -2.23647212 Ry
     estimated scf accuracy    <     0.00000039 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -2.51661472 Ry
     hartree contribution      =     1.35362859 Ry
     xc contribution           =    -1.29904131 Ry
     ewald contribution        =     0.22555555 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save
 
     PWSCF        :     0.13s CPU time,    0.15s wall time

     init_run     :     0.02s CPU
     electrons    :     0.07s CPU

     Called by init_run:
     wfcinit      :     0.00s CPU
     potinit      :     0.01s CPU

     Called by electrons:
     c_bands      :     0.01s CPU (       5 calls,   0.002 s avg)
     sum_band     :     0.02s CPU (       5 calls,   0.003 s avg)
     v_of_rho     :     0.03s CPU (       6 calls,   0.004 s avg)
     mix_rho      :     0.01s CPU (       5 calls,   0.001 s avg)

     Called by c_bands:
     regterg      :     0.01s CPU (       5 calls,   0.002 s avg)

     Called by *egterg:
     h_psi        :     0.01s CPU (      14 calls,   0.001 s avg)
     g_psi        :     0.00s CPU (       8 calls,   0.000 s avg)
     rdiaghg      :     0.00s CPU (      13 calls,   0.000 s avg)

     Called by h_psi:

     General routines
     cft3         :     0.01s CPU (      18 calls,   0.001 s avg)
     cft3s        :     0.01s CPU (      33 calls,   0.000 s avg)
     davcio       :     0.00s CPU (       5 calls,   0.000 s avg)