
     Program PWSCF     v.4.0    starts ...
     Today is 29Apr2008 at 18: 4:33 

     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
     warning: symmetry operation #  3 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation #  5 not allowed.   fractional translation:
      -0.5000000 -0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation #  6 not allowed.   fractional translation:
       0.5000000  0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation #  9 not allowed.   fractional translation:
       0.5000000  0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 10 not allowed.   fractional translation:
      -0.5000000 -0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 15 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 16 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.0000000  in crystal coordinates


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       5.4235  a.u.
     unit-cell volume          =    1015.2397 (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     =      15.0000  Ry
     charge density cutoff     =      60.0000  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)=   5.423509  celldm(2)=   0.000000  celldm(3)=   6.363961
     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  6.363961 )  

     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  0.157135 )  


     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)

      8 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.0000000   0.0000000   4.2426407  )
         2           Al  tau(  2) = (   0.5000000   0.5000000   3.5355339  )
         3           Al  tau(  3) = (   0.0000000   0.0000000   2.8284271  )
         4           Al  tau(  4) = (   0.5000000   0.5000000   2.1213203  )

     number of k points=    3  gaussian broad. (Ry)=  0.0500     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1666667   0.1666667   0.0000000), wk =   0.8888889
        k(    2) = (   0.1666667  -0.5000000   0.0000000), wk =   0.8888889
        k(    3) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.2222222

     G cutoff =   44.7046  (   7973 G-vectors)     FFT grid: ( 15, 15,144)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.15 Mb     (   1012,  10)
        NL pseudopotentials             0.49 Mb     (   1012,  32)
        Each V/rho on FFT grid          0.49 Mb     (  32400)
        Each G-vector array             0.06 Mb     (   7973)
        G-vector shells                 0.00 Mb     (    600)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.62 Mb     (   1012,  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           3.96 Mb     (  32400,   8)

     Initial potential from superposition of free atoms

     starting charge   11.98964, renormalised to   12.00000

     negative rho (up, down):  0.647E-05 0.000E+00
     Starting wfc are   16 atomic wfcs

     total cpu time spent up to now is      0.20 secs

     per-process dynamical memory:    12.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.43 secs

     total energy              =   -16.38556127 Ry
     Harris-Foulkes estimate   =   -16.54119573 Ry
     estimated scf accuracy    <     0.20239009 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-03,  avg # of iterations =  4.7

     total cpu time spent up to now is      0.70 secs

     total energy              =   -15.96519401 Ry
     Harris-Foulkes estimate   =   -17.00481588 Ry
     estimated scf accuracy    <     5.34319016 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-03,  avg # of iterations =  3.7

     total cpu time spent up to now is      0.95 secs

     total energy              =   -16.51263027 Ry
     Harris-Foulkes estimate   =   -16.51835784 Ry
     estimated scf accuracy    <     0.02584502 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.13 secs

     total energy              =   -16.51477777 Ry
     Harris-Foulkes estimate   =   -16.51565297 Ry
     estimated scf accuracy    <     0.00215602 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is      1.34 secs

     total energy              =   -16.51523511 Ry
     Harris-Foulkes estimate   =   -16.51526274 Ry
     estimated scf accuracy    <     0.00008562 Ry

     iteration #  6     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.55 secs

     total energy              =   -16.51518061 Ry
     Harris-Foulkes estimate   =   -16.51532594 Ry
     estimated scf accuracy    <     0.00138048 Ry

     iteration #  7     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-07,  avg # of iterations =  4.7

     total cpu time spent up to now is      1.76 secs

     total energy              =   -16.51525511 Ry
     Harris-Foulkes estimate   =   -16.51525633 Ry
     estimated scf accuracy    <     0.00000777 Ry

     iteration #  8     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.47E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is      1.93 secs

     total energy              =   -16.51525568 Ry
     Harris-Foulkes estimate   =   -16.51525572 Ry
     estimated scf accuracy    <     0.00000017 Ry

     iteration #  9     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-09,  avg # of iterations =  3.7

     total cpu time spent up to now is      2.16 secs

     total energy              =   -16.51525571 Ry
     Harris-Foulkes estimate   =   -16.51525575 Ry
     estimated scf accuracy    <     0.00000009 Ry

     iteration # 10     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      2.36 secs

     total energy              =   -16.51525572 Ry
     Harris-Foulkes estimate   =   -16.51525573 Ry
     estimated scf accuracy    <        6.7E-09 Ry

     iteration # 11     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.57E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is      2.55 secs

     total energy              =   -16.51525573 Ry
     Harris-Foulkes estimate   =   -16.51525573 Ry
     estimated scf accuracy    <        1.1E-10 Ry

     iteration # 12     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.55E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      2.75 secs

     End of self-consistent calculation

          k = 0.1667 0.1667 0.0000 (   997 PWs)   bands (ev):

    -8.6032  -7.1753  -5.0325  -2.2071   0.0725   2.1655   3.2560   3.4986
     3.9825   4.9550

          k = 0.1667-0.5000 0.0000 (  1012 PWs)   bands (ev):

    -4.7127  -4.7126  -3.3073  -3.3073  -1.2217  -1.2216   1.5627   1.5627
     3.8850   3.8850

          k =-0.5000-0.5000 0.0000 (   976 PWs)   bands (ev):

    -1.5067  -1.5067  -0.1710  -0.1710  -0.1610  -0.1610   1.3182   1.3182
     1.8529   1.8529

     the Fermi energy is     1.4531 ev

!    total energy              =   -16.51525573 Ry
     Harris-Foulkes estimate   =   -16.51525573 Ry
     estimated scf accuracy    <        5.2E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -97.92595021 Ry
     hartree contribution      =    51.64736885 Ry
     xc contribution           =    -6.17931759 Ry
     ewald contribution        =    35.95830393 Ry
     smearing contrib. (-TS)   =    -0.01566071 Ry

     convergence has been achieved in  12 iterations

     Writing output data file pwscf.save
 
     PWSCF        :     2.78s CPU time,    3.31s wall time

     init_run     :     0.19s CPU
     electrons    :     2.55s CPU

     Called by init_run:
     wfcinit      :     0.07s CPU
     potinit      :     0.03s CPU

     Called by electrons:
     c_bands      :     1.78s CPU (      12 calls,   0.148 s avg)
     sum_band     :     0.33s CPU (      12 calls,   0.027 s avg)
     v_of_rho     :     0.34s CPU (      13 calls,   0.026 s avg)
     mix_rho      :     0.05s CPU (      12 calls,   0.004 s avg)

     Called by c_bands:
     init_us_2    :     0.04s CPU (      75 calls,   0.001 s avg)
     cegterg      :     1.71s CPU (      36 calls,   0.047 s avg)

     Called by *egterg:
     h_psi        :     1.53s CPU (     149 calls,   0.010 s avg)
     g_psi        :     0.03s CPU (     110 calls,   0.000 s avg)
     cdiaghg      :     0.05s CPU (     146 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.05s CPU (     149 calls,   0.000 s avg)

     General routines
     calbec       :     0.08s CPU (     149 calls,   0.001 s avg)
     cft3         :     0.11s CPU (     130 calls,   0.001 s avg)
     cft3s        :     1.41s CPU (    2520 calls,   0.001 s avg)
     davcio       :     0.00s CPU (     111 calls,   0.000 s avg)
 
