
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 18:20:19 

     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

     Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
     This is a supercell, fractional translation are disabled

     Planes per process (thick) : nr3 = 20 npp =  20 ncplane =  225
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     20    137     1675   20    137     1675     45      343
 


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       5.3000  a.u.
     unit-cell volume          =     210.5121 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         6.00
     number of Kohn-Sham states=            7
     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)=   5.300000  celldm(2)=   0.000000  celldm(3)=   1.414000
     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  1.414000 )  

     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  0.707214 )  


     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  )
         2           Al  tau(  2) = (   0.5000000   0.5000000   0.7070000  )

     number of k points=    6  gaussian broad. (Ry)=  0.0100     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.0884017), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.2652051), wk =   0.2500000
        k(    3) = (   0.1250000   0.3750000   0.0884017), wk =   0.5000000
        k(    4) = (   0.1250000   0.3750000   0.2652051), wk =   0.5000000
        k(    5) = (   0.3750000   0.3750000   0.0884017), wk =   0.2500000
        k(    6) = (   0.3750000   0.3750000   0.2652051), wk =   0.2500000

     G cutoff =   42.6917  (   1675 G-vectors)     FFT grid: ( 15, 15, 20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (    212,   7)
        NL pseudopotentials             0.03 Mb     (    212,   8)
        Each V/rho on FFT grid          0.07 Mb     (   4500)
        Each G-vector array             0.01 Mb     (   1675)
        G-vector shells                 0.00 Mb     (    155)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.09 Mb     (    212,  28)
        Each subspace H/S matrix        0.01 Mb     (     28,  28)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,   7)
        Arrays for rho mixing           0.55 Mb     (   4500,   8)

     Initial potential from superposition of free atoms

     starting charge    5.99589, renormalised to    6.00000
     Starting wfc are   18 atomic wfcs

     total cpu time spent up to now is      0.08 secs

     per-process dynamical memory:     5.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.94E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is      0.15 secs

     total energy              =      -8.38841003 Ry
     Harris-Foulkes estimate   =      -8.39002170 Ry
     estimated scf accuracy    <       0.01168532 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.18 secs

     total energy              =      -8.38842002 Ry
     Harris-Foulkes estimate   =      -8.38847961 Ry
     estimated scf accuracy    <       0.00092427 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.21 secs

     total energy              =      -8.38842760 Ry
     Harris-Foulkes estimate   =      -8.38842749 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is      0.25 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0884 (   212 PWs)   bands (ev):

    -2.4412   4.3725   8.9470  10.1958  11.9331  16.5480  17.5958

          k = 0.1250 0.1250 0.2652 (   203 PWs)   bands (ev):

    -1.2629   1.0463  11.2585  12.7731  13.3803  14.4066  14.8822

          k = 0.1250 0.3750 0.0884 (   208 PWs)   bands (ev):

    -0.1040   4.3944   6.5704  10.8409  11.1543  13.3453  15.2691

          k = 0.1250 0.3750 0.2652 (   208 PWs)   bands (ev):

     1.0432   3.2952   5.5204   7.6930  14.2651  16.2584  16.3294

          k = 0.3750 0.3750 0.0884 (   210 PWs)   bands (ev):

     2.1738   5.9962   7.3269   8.7901  11.0636  12.3127  13.2976

          k = 0.3750 0.3750 0.2652 (   206 PWs)   bands (ev):

     3.2925   5.4833   7.0424   8.5964   9.1427  10.6693  12.3630

     the Fermi energy is     8.4838 ev

!    total energy              =      -8.38842784 Ry
     Harris-Foulkes estimate   =      -8.38842784 Ry
     estimated scf accuracy    <          8.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.87413732 Ry
     hartree contribution      =       0.01967350 Ry
     xc contribution           =      -3.27124826 Ry
     ewald contribution        =     -11.01107640 Ry
     smearing contrib. (-TS)   =       0.00008601 Ry

     convergence has been achieved in   4 iterations

     Writing output data file al.save
 
     PWSCF        :     0.31s CPU time,    0.34s wall time

     init_run     :     0.05s CPU
     electrons    :     0.18s CPU

     Called by init_run:
     wfcinit      :     0.03s CPU
     potinit      :     0.00s CPU

     Called by electrons:
     c_bands      :     0.14s CPU (       5 calls,   0.028 s avg)
     sum_band     :     0.03s CPU (       5 calls,   0.006 s avg)
     v_of_rho     :     0.01s CPU (       5 calls,   0.001 s avg)
     mix_rho      :     0.00s CPU (       5 calls,   0.000 s avg)

     Called by c_bands:
     init_us_2    :     0.00s CPU (      66 calls,   0.000 s avg)
     cegterg      :     0.13s CPU (      30 calls,   0.004 s avg)

     Called by *egterg:
     h_psi        :     0.14s CPU (      84 calls,   0.002 s avg)
     g_psi        :     0.00s CPU (      48 calls,   0.000 s avg)
     cdiaghg      :     0.01s CPU (      72 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.00s CPU (      84 calls,   0.000 s avg)

     General routines
     calbec       :     0.00s CPU (      84 calls,   0.000 s avg)
     cft3s        :     0.14s CPU (    1376 calls,   0.000 s avg)
     davcio       :     0.00s CPU (      96 calls,   0.000 s avg)
 
     Parallel routines
