
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 18:20:53 

     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...
     file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     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 = 90 npp =  90 ncplane = 2304
     Planes per process (smooth): nr3s= 72 npps=  72 ncplanes= 1600
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     90   1725   100451   72   1137    54695    305     7637
 


     bravais-lattice index     =            6
     lattice parameter (a_0)   =      12.0000  a.u.
     unit-cell volume          =    3240.0000 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        16.00
     number of Kohn-Sham states=           12
     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)=   1.875000
     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  1.875000 )  

     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  0.533333 )  


     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

     PseudoPot. # 2 for H  read from file H.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        H              1.00     1.00000     H ( 1.00)

      4 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(  2) = (   0.0000000   0.0000000   0.3750000  )
         3           Al  tau(  3) = (  -0.0277987   0.0000000   0.7553751  )
         4           H   tau(  4) = (   0.1926901   0.0000000   0.9375000  )
         5           Al  tau(  5) = (  -0.0277987   0.0000000   1.1196248  )
         6           Al  tau(  6) = (   0.0000000   0.0000000   1.5000000  )

     number of k points=    1  gaussian broad. (Ry)=  0.0100     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.1333333), wk =   2.0000000

     G cutoff =  547.1344  ( 100451 G-vectors)     FFT grid: ( 48, 48, 90)
     G cutoff =  364.7563  (  54695 G-vectors)  smooth grid: ( 40, 40, 72)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.25 Mb     (   6846,  12)
        NL pseudopotentials             2.09 Mb     (   6846,  20)
        Each V/rho on FFT grid          3.16 Mb     ( 207360)
        Each G-vector array             0.77 Mb     ( 100451)
        G-vector shells                 0.04 Mb     (   5266)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.01 Mb     (   6846,  48)
        Each subspace H/S matrix        0.04 Mb     (     48,  48)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     20,  12)
        Arrays for rho mixing          25.31 Mb     ( 207360,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.005986

     starting charge   15.98969, renormalised to   16.00000

     negative rho (up, down):  0.599E-02 0.000E+00
     Starting wfc are   46 atomic wfcs

     total cpu time spent up to now is      0.90 secs

     per-process dynamical memory:    45.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  0.153E-03 0.000E+00

     total cpu time spent up to now is      1.67 secs

     total energy              =     -21.20066495 Ry
     Harris-Foulkes estimate   =     -21.39621647 Ry
     estimated scf accuracy    <       0.36164440 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  3.0

     negative rho (up, down):  0.419E-06 0.000E+00

     total cpu time spent up to now is      2.40 secs

     total energy              =     -21.04759552 Ry
     Harris-Foulkes estimate   =     -21.51194365 Ry
     estimated scf accuracy    <       1.40895503 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      3.15 secs

     total energy              =     -21.24041953 Ry
     Harris-Foulkes estimate   =     -21.37949022 Ry
     estimated scf accuracy    <       0.62827261 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      3.81 secs

     total energy              =     -21.30235989 Ry
     Harris-Foulkes estimate   =     -21.30856092 Ry
     estimated scf accuracy    <       0.02992244 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.87E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      4.45 secs

     total energy              =     -21.30531831 Ry
     Harris-Foulkes estimate   =     -21.30585042 Ry
     estimated scf accuracy    <       0.00147208 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      5.28 secs

     total energy              =     -21.30588737 Ry
     Harris-Foulkes estimate   =     -21.30604751 Ry
     estimated scf accuracy    <       0.00077676 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is      5.93 secs

     total energy              =     -21.30590854 Ry
     Harris-Foulkes estimate   =     -21.30593570 Ry
     estimated scf accuracy    <       0.00008263 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      6.67 secs

     total energy              =     -21.30592870 Ry
     Harris-Foulkes estimate   =     -21.30592983 Ry
     estimated scf accuracy    <       0.00000488 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      7.40 secs

     total energy              =     -21.30592947 Ry
     Harris-Foulkes estimate   =     -21.30592960 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      8.12 secs

     total energy              =     -21.30592954 Ry
     Harris-Foulkes estimate   =     -21.30592954 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      8.66 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.1333 (  6846 PWs)   bands (ev):

    -9.3636  -8.1890  -7.2741  -5.8756  -4.4611  -3.3635  -2.5303  -2.1739
    -2.0384  -1.3342  -1.0647  -0.6816

     the Fermi energy is    -2.1061 ev

!    total energy              =     -21.30592954 Ry
     Harris-Foulkes estimate   =     -21.30592954 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.23085693 Ry
     hartree contribution      =       8.88208106 Ry
     xc contribution           =      -7.58921816 Ry
     ewald contribution        =      -8.36571904 Ry
     smearing contrib. (-TS)   =      -0.00221648 Ry

     convergence has been achieved in  11 iterations

     Writing output data file alh.save
 
     PWSCF        :     8.74s CPU time,    9.10s wall time

     init_run     :     0.88s CPU
     electrons    :     7.75s CPU

     Called by init_run:
     wfcinit      :     0.51s CPU
     potinit      :     0.16s CPU

     Called by electrons:
     c_bands      :     4.04s CPU (      11 calls,   0.367 s avg)
     sum_band     :     1.61s CPU (      11 calls,   0.146 s avg)
     v_of_rho     :     0.69s CPU (      12 calls,   0.057 s avg)
     mix_rho      :     0.79s CPU (      11 calls,   0.071 s avg)

     Called by c_bands:
     init_us_2    :     0.09s CPU (      23 calls,   0.004 s avg)
     cegterg      :     3.95s CPU (      11 calls,   0.359 s avg)

     Called by *egterg:
     h_psi        :     3.86s CPU (      37 calls,   0.104 s avg)
     g_psi        :     0.08s CPU (      25 calls,   0.003 s avg)
     cdiaghg      :     0.02s CPU (      36 calls,   0.001 s avg)

     Called by h_psi:
     add_vuspsi   :     0.09s CPU (      37 calls,   0.003 s avg)

     General routines
     calbec       :     0.11s CPU (      37 calls,   0.003 s avg)
     cft3s        :     4.92s CPU (     982 calls,   0.005 s avg)
     interpolate  :     0.69s CPU (      23 calls,   0.030 s avg)
     davcio       :     0.00s CPU (      11 calls,   0.000 s avg)
 
     Parallel routines
