
     Program PWSCF     v.4.0    starts ...
     Today is 29Apr2008 at 18: 4:37 

     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
     Found additional translation:   -0.5000   -0.5000    0.0000
     Found additional translation:    0.0000   -0.5000   -0.5000
     Found additional translation:   -0.5000    0.0000   -0.5000


     bravais-lattice index     =            1
     lattice parameter (a_0)   =       7.6700  a.u.
     unit-cell volume          =     451.2177 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)

     celldm(1)=   7.670000  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) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.000000  1.000000  0.000000 )  
               a(3) = (  0.000000  0.000000  1.000000 )  

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


     PseudoPot. # 1 for Al read from file Al.pbe-rrkj.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  879 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00     1.00000     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  )
         2           Al  tau(  2) = (   0.5000000   0.5000000   0.0000000  )
         3           Al  tau(  3) = (   0.0000000   0.5000000   0.5000000  )
         4           Al  tau(  4) = (   0.5000000   0.0000000   0.5000000  )

     number of k points=    4  gaussian broad. (Ry)=  0.0500     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1666667   0.1666667   0.1666667), wk =   0.5925926
        k(    2) = (   0.1666667   0.1666667  -0.5000000), wk =   0.8888889
        k(    3) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.4444444
        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0740741

     G cutoff =  149.0153  (   7689 G-vectors)     FFT grid: ( 25, 25, 25)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.15 Mb     (    976,  10)
        NL pseudopotentials             0.48 Mb     (    976,  32)
        Each V/rho on FFT grid          0.24 Mb     (  15625)
        Each G-vector array             0.06 Mb     (   7689)
        G-vector shells                 0.00 Mb     (    127)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.60 Mb     (    976,  40)
        Each subspace H/S matrix        0.02 Mb     (     40,  40)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     32,  10)
        Arrays for rho mixing           1.91 Mb     (  15625,   8)

     Initial potential from superposition of free atoms

     starting charge   11.98964, renormalised to   12.00000
     Starting wfc are   16 atomic wfcs

     total cpu time spent up to now is      0.20 secs

     per-process dynamical memory:    11.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.8

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

     Davidson diagonalization with overlap
     ethr =  1.86E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is      0.50 secs

     total energy              =   -16.59824712 Ry
     Harris-Foulkes estimate   =   -16.59888968 Ry
     estimated scf accuracy    <     0.02185657 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.62 secs

     total energy              =   -16.59851051 Ry
     Harris-Foulkes estimate   =   -16.59840323 Ry
     estimated scf accuracy    <     0.00181386 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.75 secs

     total energy              =   -16.59853814 Ry
     Harris-Foulkes estimate   =   -16.59853662 Ry
     estimated scf accuracy    <     0.00000101 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.43E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is      0.93 secs

     total energy              =   -16.59854103 Ry
     Harris-Foulkes estimate   =   -16.59854104 Ry
     estimated scf accuracy    <     0.00000007 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.60E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      1.07 secs

     total energy              =   -16.59854103 Ry
     Harris-Foulkes estimate   =   -16.59854103 Ry
     estimated scf accuracy    <        1.8E-09 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.23 secs

     total energy              =   -16.59854104 Ry
     Harris-Foulkes estimate   =   -16.59854104 Ry
     estimated scf accuracy    <        3.8E-10 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      1.35 secs

     End of self-consistent calculation

          k = 0.1667 0.1667 0.1667 (   943 PWs)   bands (ev):

    -2.4333   3.3724   3.3724   3.3724   8.8754   8.8754   8.8754   9.3357
     9.3357   9.3357

          k = 0.1667 0.1667-0.5000 (   950 PWs)   bands (ev):

    -0.4654  -0.4654   5.1376   5.1376   5.4005   5.4005  10.8230  10.8230
    10.8313  10.8313

          k = 0.1667-0.5000-0.5000 (   976 PWs)   bands (ev):

     1.4776   1.4776   1.4776   1.4777   7.1520   7.1520   7.1520   7.1520
    12.9055  12.9055

          k =-0.5000-0.5000-0.5000 (   968 PWs)   bands (ev):

     3.2953   3.2953   3.2953   3.2953   3.5097   3.5097   3.5097   3.5097
    19.0941  19.0941

     the Fermi energy is     7.9888 ev

!    total energy              =   -16.59854104 Ry
     Harris-Foulkes estimate   =   -16.59854104 Ry
     estimated scf accuracy    <        6.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    11.27736161 Ry
     hartree contribution      =     0.03346972 Ry
     xc contribution           =    -6.40260489 Ry
     ewald contribution        =   -21.51956124 Ry
     smearing contrib. (-TS)   =     0.01279376 Ry

     convergence has been achieved in   7 iterations

     Writing output data file pwscf.save
 
     PWSCF        :     1.41s CPU time,    1.55s wall time

     init_run     :     0.18s CPU
     electrons    :     1.15s CPU

     Called by init_run:
     wfcinit      :     0.07s CPU
     potinit      :     0.02s CPU

     Called by electrons:
     c_bands      :     0.85s CPU (       8 calls,   0.106 s avg)
     sum_band     :     0.17s CPU (       8 calls,   0.021 s avg)
     v_of_rho     :     0.12s CPU (       8 calls,   0.015 s avg)
     mix_rho      :     0.02s CPU (       8 calls,   0.002 s avg)

     Called by c_bands:
     init_us_2    :     0.03s CPU (      68 calls,   0.000 s avg)
     cegterg      :     0.80s CPU (      32 calls,   0.025 s avg)

     Called by *egterg:
     h_psi        :     0.71s CPU (      90 calls,   0.008 s avg)
     g_psi        :     0.01s CPU (      54 calls,   0.000 s avg)
     cdiaghg      :     0.03s CPU (      82 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.03s CPU (      90 calls,   0.000 s avg)

     General routines
     calbec       :     0.05s CPU (      90 calls,   0.001 s avg)
     cft3         :     0.05s CPU (      81 calls,   0.001 s avg)
     cft3s        :     0.69s CPU (    1952 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     100 calls,   0.000 s avg)
 
