quantum-espresso/tests/metal-tetrahedra.ref

     Program PWSCF     v.4.0cvs starts ...
     Today is 23Nov2007 at 10:36:17 

     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     =            2
     lattice parameter (a_0)   =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         3.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  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)=   7.500000  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 Al read from file Al.vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

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

     number of k points=   10 (tetrahedron method)
                       cart. coord. in units 2pi/a_0
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.01 Mb     (    107,   6)
        NL pseudopotentials             0.01 Mb     (    107,   4)
        Each V/rho on FFT grid          0.05 Mb     (   3375)
        Each G-vector array             0.01 Mb     (    869)
        G-vector shells                 0.00 Mb     (     31)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.04 Mb     (    107,  24)
        Each subspace H/S matrix        0.01 Mb     (     24,  24)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      4,   6)
        Arrays for rho mixing           0.41 Mb     (   3375,   8)

     Initial potential from superposition of free atoms

     starting charge    2.99794, renormalised to    3.00000
     Starting wfc are    9 atomic wfcs

     total cpu time spent up to now is      0.10 secs

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.6

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.6

     total cpu time spent up to now is      0.26 secs

     total energy              =    -4.19788653 Ry
     Harris-Foulkes estimate   =    -4.19870413 Ry
     estimated scf accuracy    <     0.00581982 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.32 secs

     total energy              =    -4.19789372 Ry
     Harris-Foulkes estimate   =    -4.19792315 Ry
     estimated scf accuracy    <     0.00044876 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is      0.38 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   107 PWs)   bands (ev):

    -2.7445  16.7406  20.1771  20.1771  24.1690  24.1690

          k =-0.3750 0.3750-0.1250 (   100 PWs)   bands (ev):

    -0.4021  10.5614  15.0556  20.2767  22.2913  22.3003

          k = 0.3750-0.3750 0.6250 (   103 PWs)   bands (ev):

     3.0017   5.2341  16.0306  17.3376  19.1698  23.3101

          k = 0.1250-0.1250 0.3750 (   105 PWs)   bands (ev):

    -1.5659  13.6727  17.3076  18.8449  20.1230  22.7011

          k =-0.1250 0.6250 0.1250 (   102 PWs)   bands (ev):

     0.7471  11.5534  13.9808  15.3781  16.8410  20.9932

          k = 0.6250-0.1250 0.8750 (   104 PWs)   bands (ev):

     5.1662   7.3397   9.7851  12.0705  20.3567  24.5642

          k = 0.3750 0.1250 0.6250 (   103 PWs)   bands (ev):

     1.8809   8.4251  12.9743  15.1024  21.3097  23.4573

          k =-0.1250-0.8750 0.1250 (   104 PWs)   bands (ev):

     4.0809   8.6636  10.5445  14.4172  15.7395  20.0590

          k =-0.3750 0.3750 0.3750 (    99 PWs)   bands (ev):

     0.7459   7.4132  19.3046  19.3046  21.2993  21.2993

          k = 0.3750-0.3750 1.1250 (   101 PWs)   bands (ev):

     4.1093   6.2820  10.9018  16.3650  18.2351  26.3727

     the Fermi energy is     8.5254 ev

!    total energy              =    -4.19789859 Ry
     Harris-Foulkes estimate   =    -4.19789850 Ry
     estimated scf accuracy    <     0.00000034 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     2.92876862 Ry
     hartree contribution      =     0.00969363 Ry
     xc contribution           =    -1.63452631 Ry
     ewald contribution        =    -5.50183453 Ry

     convergence has been achieved in   3 iterations

     Writing output data file pwscf.save

     PWSCF        :     0.47s CPU time,    0.56s wall time

     init_run     :     0.09s CPU
     electrons    :     0.28s CPU


     electrons    :     0.28s CPU
     c_bands      :     0.19s CPU (       4 calls,   0.048 s avg)
     sum_band     :     0.08s CPU (       4 calls,   0.019 s avg)
     v_of_rho     :     0.01s CPU (       4 calls,   0.002 s avg)
     v_h          :     0.00s CPU (       4 calls,   0.000 s avg)
     v_xc         :     0.01s CPU (       4 calls,   0.001 s avg)
     mix_rho      :     0.00s CPU (       4 calls,   0.000 s avg)

     c_bands      :     0.19s CPU (       4 calls,   0.048 s avg)
     init_us_2    :     0.01s CPU (      90 calls,   0.000 s avg)
     cegterg      :     0.19s CPU (      40 calls,   0.005 s avg)

     sum_band     :     0.08s CPU (       4 calls,   0.019 s avg)

     wfcrot       :     0.03s CPU (      10 calls,   0.003 s avg)
     cegterg      :     0.19s CPU (      40 calls,   0.005 s avg)
     h_psi        :     0.16s CPU (     114 calls,   0.001 s avg)
     g_psi        :     0.00s CPU (      64 calls,   0.000 s avg)
     overlap      :     0.01s CPU (      64 calls,   0.000 s avg)
     diaghg       :     0.03s CPU (      94 calls,   0.000 s avg)
     update       :     0.00s CPU (      64 calls,   0.000 s avg)
     last         :     0.00s CPU (      40 calls,   0.000 s avg)

     h_psi        :     0.16s CPU (     114 calls,   0.001 s avg)
     init         :     0.00s CPU (     114 calls,   0.000 s avg)
     firstfft     :     0.07s CPU (     634 calls,   0.000 s avg)
     secondfft    :     0.07s CPU (     634 calls,   0.000 s avg)
     add_vuspsi   :     0.00s CPU (     114 calls,   0.000 s avg)

     General routines
     ccalbec      :     0.00s CPU (     114 calls,   0.000 s avg)
     cft3         :     0.00s CPU (      13 calls,   0.000 s avg)
     cft3s        :     0.15s CPU (    1508 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     130 calls,   0.000 s avg)