
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 18:20:50 

     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 = 18 npp =  18 ncplane = 2304
     Planes per process (smooth): nr3s= 15 npps=  15 ncplanes= 1600
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     18   1725    20077   15   1137    10919    373     2021
 


     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     =      25.0000  Ry
     charge density cutoff     =     150.0000  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=   12  gaussian broad. (Ry)=  0.0100     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.0555556), wk =   0.1666667
        k(    2) = (   0.2500000   0.2500000   0.1666667), wk =   0.1666667
        k(    3) = (   0.2500000   0.2500000   0.2777778), wk =   0.1666667
        k(    4) = (   0.2500000   0.2500000   0.3888889), wk =   0.1666667
        k(    5) = (   0.2500000   0.2500000   0.5000000), wk =   0.1666667
        k(    6) = (   0.2500000   0.2500000   0.6111111), wk =   0.1666667
        k(    7) = (   0.2500000   0.2500000   0.7222222), wk =   0.1666667
        k(    8) = (   0.2500000   0.2500000   0.8333333), wk =   0.1666667
        k(    9) = (   0.2500000   0.2500000   0.9444444), wk =   0.1666667
        k(   10) = (   0.2500000   0.2500000   1.0555556), wk =   0.1666667
        k(   11) = (   0.2500000   0.2500000   1.1666667), wk =   0.1666667
        k(   12) = (   0.2500000   0.2500000   1.2777778), wk =   0.1666667

     G cutoff =  547.1344  (  20077 G-vectors)     FFT grid: ( 48, 48, 18)
     G cutoff =  364.7563  (  10919 G-vectors)  smooth grid: ( 40, 40, 15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.13 Mb     (   1381,   6)
        NL pseudopotentials             0.08 Mb     (   1381,   4)
        Each V/rho on FFT grid          0.63 Mb     (  41472)
        Each G-vector array             0.15 Mb     (  20077)
        G-vector shells                 0.01 Mb     (    905)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.51 Mb     (   1381,  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           5.06 Mb     (  41472,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001140

     starting charge    2.99794, renormalised to    3.00000

     negative rho (up, down):  0.114E-02 0.000E+00
     Starting wfc are    9 atomic wfcs

     total cpu time spent up to now is      0.34 secs

     per-process dynamical memory:    25.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  0.404E-04 0.000E+00

     total cpu time spent up to now is      0.94 secs

     total energy              =      -4.02568308 Ry
     Harris-Foulkes estimate   =      -4.04085607 Ry
     estimated scf accuracy    <       0.03991070 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is      1.34 secs

     total energy              =      -4.03060839 Ry
     Harris-Foulkes estimate   =      -4.03062993 Ry
     estimated scf accuracy    <       0.00086261 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is      1.86 secs

     total energy              =      -4.03072431 Ry
     Harris-Foulkes estimate   =      -4.03071309 Ry
     estimated scf accuracy    <       0.00005163 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      2.34 secs

     total energy              =      -4.03072788 Ry
     Harris-Foulkes estimate   =      -4.03072655 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.25E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is      2.80 secs

     total energy              =      -4.03072817 Ry
     Harris-Foulkes estimate   =      -4.03072805 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      3.18 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.0556 (  1380 PWs)   bands (ev):

    -8.5723  -2.5655  -2.5363   1.3675   2.3697   2.4501

          k = 0.2500 0.2500 0.1667 (  1381 PWs)   bands (ev):

    -8.4819  -2.4805  -2.4515   1.4535   2.4588   2.5405

          k = 0.2500 0.2500 0.2778 (  1370 PWs)   bands (ev):

    -8.3016  -2.3105  -2.2818   1.6242   2.6361   2.7212

          k = 0.2500 0.2500 0.3889 (  1376 PWs)   bands (ev):

    -8.0327  -2.0557  -2.0274   1.8758   2.8993   2.9923

          k = 0.2500 0.2500 0.5000 (  1378 PWs)   bands (ev):

    -7.6770  -1.7159  -1.6882   2.1981   3.2420   3.3536

          k = 0.2500 0.2500 0.6111 (  1377 PWs)   bands (ev):

    -7.2370  -1.2913  -1.2642   2.5575   3.6416   3.8051

          k = 0.2500 0.2500 0.7222 (  1377 PWs)   bands (ev):

    -6.7165  -0.7820  -0.7555   2.7955   3.9943   4.3465

          k = 0.2500 0.2500 0.8333 (  1371 PWs)   bands (ev):

    -6.1206  -0.1885  -0.1622   2.4296   4.2902   4.9775

          k = 0.2500 0.2500 0.9444 (  1363 PWs)   bands (ev):

    -5.4581   0.4865   0.5153   1.5480   4.8584   5.6971

          k = 0.2500 0.2500 1.0556 (  1353 PWs)   bands (ev):

    -4.7462   0.5441   1.2633   1.2758   5.5944   6.4120

          k = 0.2500 0.2500 1.1667 (  1350 PWs)   bands (ev):

    -4.0294  -0.3771   2.0973   2.1148   5.2247   5.2491

          k = 0.2500 0.2500 1.2778 (  1353 PWs)   bands (ev):

    -3.4635  -1.0530   2.9795   2.9949   4.1735   4.1971

     the Fermi energy is    -2.1710 ev

!    total energy              =      -4.03072819 Ry
     Harris-Foulkes estimate   =      -4.03072817 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.39230130 Ry
     hartree contribution      =       1.51918954 Ry
     xc contribution           =      -1.37539197 Ry
     ewald contribution        =      -1.78254032 Ry
     smearing contrib. (-TS)   =       0.00031586 Ry

     convergence has been achieved in   6 iterations

     Writing output data file alw.save
 
     PWSCF        :     3.26s CPU time,    3.56s wall time

     init_run     :     0.29s CPU
     electrons    :     2.84s CPU

     Called by init_run:
     wfcinit      :     0.22s CPU
     potinit      :     0.02s CPU

     Called by electrons:
     c_bands      :     2.20s CPU (       6 calls,   0.367 s avg)
     sum_band     :     0.48s CPU (       6 calls,   0.080 s avg)
     v_of_rho     :     0.07s CPU (       7 calls,   0.011 s avg)
     mix_rho      :     0.04s CPU (       6 calls,   0.007 s avg)

     Called by c_bands:
     init_us_2    :     0.08s CPU (     156 calls,   0.000 s avg)
     cegterg      :     2.15s CPU (      72 calls,   0.030 s avg)

     Called by *egterg:
     h_psi        :     2.08s CPU (     245 calls,   0.008 s avg)
     g_psi        :     0.05s CPU (     161 calls,   0.000 s avg)
     cdiaghg      :     0.03s CPU (     233 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.02s CPU (     245 calls,   0.000 s avg)

     General routines
     calbec       :     0.03s CPU (     245 calls,   0.000 s avg)
     cft3s        :     2.26s CPU (    2814 calls,   0.001 s avg)
     interpolate  :     0.06s CPU (      13 calls,   0.004 s avg)
     davcio       :     0.00s CPU (     228 calls,   0.000 s avg)
 
     Parallel routines
