
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 18:20:23 

     Parallel version (MPI)

     Number of processors in use:       1

     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
     Waiting for input...

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     Too few procs for parallel algorithm
       we need at least 4 procs per pool
     a serial algorithm will be used


     Planes per process (thick) : nr3 = 12 npp =  12 ncplane =  900
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     12    681     5115   12    681     5115    241     1031
 


     bravais-lattice index     =            6
     lattice parameter (a_0)   =      12.0000  a.u.
     unit-cell volume          =     648.0000 (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-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

     celldm(1)=  12.000000  celldm(2)=   0.000000  celldm(3)=   0.375000
     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  0.375000 )  

     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  2.666667 )  


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

     16 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=    8  gaussian broad. (Ry)=  0.0100     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1333333
        k(    2) = (   0.0000000   0.0000000   0.1777778), wk =   0.2666667
        k(    3) = (   0.0000000   0.0000000   0.3555556), wk =   0.2666667
        k(    4) = (   0.0000000   0.0000000   0.5333333), wk =   0.2666667
        k(    5) = (   0.0000000   0.0000000   0.7111111), wk =   0.2666667
        k(    6) = (   0.0000000   0.0000000   0.8888889), wk =   0.2666667
        k(    7) = (   0.0000000   0.0000000   1.0666667), wk =   0.2666667
        k(    8) = (   0.0000000   0.0000000   1.2444444), wk =   0.2666667

     G cutoff =  218.8538  (   5115 G-vectors)     FFT grid: ( 30, 30, 12)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.06 Mb     (    654,   6)
        NL pseudopotentials             0.04 Mb     (    654,   4)
        Each V/rho on FFT grid          0.16 Mb     (  10800)
        Each G-vector array             0.04 Mb     (   5115)
        G-vector shells                 0.00 Mb     (    320)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.24 Mb     (    654,  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           1.32 Mb     (  10800,   8)

     Initial potential from superposition of free atoms

     starting charge    2.99794, renormalised to    3.00000

     negative rho (up, down):  0.103E-05 0.000E+00
     Starting wfc are    9 atomic wfcs

     total cpu time spent up to now is      0.12 secs

     per-process dynamical memory:    12.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.1

     total cpu time spent up to now is      0.28 secs

     total energy              =      -4.01104005 Ry
     Harris-Foulkes estimate   =      -4.02965232 Ry
     estimated scf accuracy    <       0.04215894 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-03,  avg # of iterations =  1.5

     total cpu time spent up to now is      0.40 secs

     total energy              =      -4.01625166 Ry
     Harris-Foulkes estimate   =      -4.01629049 Ry
     estimated scf accuracy    <       0.00059694 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is      0.56 secs

     total energy              =      -4.01634879 Ry
     Harris-Foulkes estimate   =      -4.01634797 Ry
     estimated scf accuracy    <       0.00004897 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-06,  avg # of iterations =  1.4

     total cpu time spent up to now is      0.68 secs

     total energy              =      -4.01635019 Ry
     Harris-Foulkes estimate   =      -4.01635028 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.44E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.82 secs

     total energy              =      -4.01635028 Ry
     Harris-Foulkes estimate   =      -4.01635028 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-10,  avg # of iterations =  1.4

     total cpu time spent up to now is      0.94 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   645 PWs)   bands (ev):

    -8.4055  -2.2031  -2.2031   0.6407   1.9869   3.8232

          k = 0.0000 0.0000 0.1778 (   625 PWs)   bands (ev):

    -8.2880  -2.0947  -2.0947   0.7531   2.1044   3.9399

          k = 0.0000 0.0000 0.3556 (   637 PWs)   bands (ev):

    -7.9430  -1.7717  -1.7717   1.0844   2.4565   4.2897

          k = 0.0000 0.0000 0.5333 (   641 PWs)   bands (ev):

    -7.3733  -1.2328  -1.2328   1.6150   3.0431   4.8719

          k = 0.0000 0.0000 0.7111 (   642 PWs)   bands (ev):

    -6.5892  -0.4778  -0.4778   2.2340   3.8636   4.7594

          k = 0.0000 0.0000 0.8889 (   642 PWs)   bands (ev):

    -5.6087   0.4924   0.4924   2.0529   4.1714   4.9166

          k = 0.0000 0.0000 1.0667 (   654 PWs)   bands (ev):

    -4.4798   0.6139   1.6755   1.6755   6.6078   6.6078

          k = 0.0000 0.0000 1.2444 (   654 PWs)   bands (ev):

    -3.3884  -0.7381   3.0461   3.0461   4.7966   4.7966

     the Fermi energy is    -1.7927 ev

!    total energy              =      -4.01635028 Ry
     Harris-Foulkes estimate   =      -4.01635028 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.40733898 Ry
     hartree contribution      =       1.56346382 Ry
     xc contribution           =      -1.38928410 Ry
     ewald contribution        =      -1.78254032 Ry
     smearing contrib. (-TS)   =      -0.00065070 Ry

     convergence has been achieved in   6 iterations

     Writing output data file alw.save
 
     PWSCF        :     1.00s CPU time,    1.04s wall time

     init_run     :     0.10s CPU
     electrons    :     0.81s CPU

     Called by init_run:
     wfcinit      :     0.07s CPU
     potinit      :     0.00s CPU

     Called by electrons:
     c_bands      :     0.65s CPU (       6 calls,   0.108 s avg)
     sum_band     :     0.14s CPU (       6 calls,   0.023 s avg)
     v_of_rho     :     0.02s CPU (       7 calls,   0.002 s avg)
     mix_rho      :     0.01s CPU (       6 calls,   0.001 s avg)

     Called by c_bands:
     init_us_2    :     0.02s CPU (     104 calls,   0.000 s avg)
     cegterg      :     0.63s CPU (      48 calls,   0.013 s avg)

     Called by *egterg:
     h_psi        :     0.61s CPU (     143 calls,   0.004 s avg)
     g_psi        :     0.01s CPU (      87 calls,   0.000 s avg)
     cdiaghg      :     0.02s CPU (     135 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.00s CPU (     143 calls,   0.000 s avg)

     General routines
     calbec       :     0.01s CPU (     143 calls,   0.000 s avg)
     cft3s        :     0.68s CPU (    1791 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     152 calls,   0.000 s avg)
 
     Parallel routines
