
     Program PWSCF     v.4.1    starts ...
     Today is 18Jul2009 at 10:45:18 

     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 O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     Atomic positions and unit cell read from directory:
     /home/giannozz/tmp/cp_91.save/
 

     gamma-point specific algorithms are used



     bravais-lattice index     =            8
     lattice parameter (a_0)   =       9.2899  a.u.
     unit-cell volume          =    1526.9015 (a.u.)^3
     number of atoms/cell      =           18
     number of atomic types    =            2
     number of electrons       =        96.00
     number of Kohn-Sham states=           48
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =     150.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     A smooth kinetic-energy cutoff is imposed at      16.0000 Ry
     height of the smooth step-function =             150.0000 Ry
     width of the smooth step-function  =               2.0000 Ry


     celldm(1)=   9.289900  celldm(2)=   1.732060  celldm(3)=   1.099550
     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  1.732060  0.000000 )  
               a(3) = (  0.000000  0.000000  1.099550 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.577347  0.000000 )  
               b(3) = (  0.000000  0.000000  0.909463 )  


     PseudoPot. # 1 for O  read from file O.pz-rrkjus.UPF
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Si read from file Si.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000     O ( 1.00)
        Si             4.00    28.00000     Si( 1.00)

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           O   tau(  1) = (   0.3432000   1.5966125   0.1322759  )
         2           O   tau(  2) = (   0.8431000   0.7305827   0.1322759  )
         3           O   tau(  3) = (   0.2233000   0.6453654   0.5099713  )
         4           O   tau(  4) = (   0.7234000   1.5115684   0.5099713  )
         5           O   tau(  5) = (   0.4266000   1.2131345   0.8480830  )
         6           O   tau(  6) = (   0.9266000   0.3469315   0.8480830  )
         7           O   tau(  7) = (   0.4266000   0.5187518   0.9845371  )
         8           O   tau(  8) = (   0.9266000   1.3847816   0.9845371  )
         9           O   tau(  9) = (   0.3431000   0.1352739   0.6006842  )
        10           O   tau( 10) = (   0.8432000   1.0013036   0.6006842  )
        11           O   tau( 11) = (   0.2234000   1.0863477   0.2232087  )
        12           O   tau( 12) = (   0.7233000   0.2203180   0.2232087  )
        13           Si  tau( 13) = (   0.0311000   0.8660298   0.3664800  )
        14           Si  tau( 14) = (   0.5311000   0.0000000   0.3664800  )
        15           Si  tau( 15) = (   0.2297000   1.3215614  -0.0045082  )
        16           Si  tau( 16) = (   0.7297000   0.4555317  -0.0045082  )
        17           Si  tau( 17) = (   0.2297000   0.4104981   0.7375782  )
        18           Si  tau( 18) = (   0.7297000   1.2765279   0.7375782  )

     number of k points=    1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =  327.9092  (  23643 G-vectors)     FFT grid: ( 40, 64, 40)
     G cutoff =  174.8849  (   9216 G-vectors)  smooth grid: ( 27, 45, 30)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.84 Mb     (   1153,  48)
        NL pseudopotentials             2.11 Mb     (   1153, 120)
        Each V/rho on FFT grid          1.56 Mb     ( 102400)
        Each G-vector array             0.18 Mb     (  23643)
        G-vector shells                 0.05 Mb     (   6537)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.69 Mb     (   1153, 192)
        Each subspace H/S matrix        0.28 Mb     (    192, 192)
        Each <psi_i|beta_j> matrix      0.04 Mb     (    120,  48)
        Arrays for rho mixing          12.50 Mb     ( 102400,   8)

     The initial density is read from file :
     /home/giannozz/tmp/cp_91.save/charge-density.dat

     Starting wfc from file

     total cpu time spent up to now is      0.77 secs

     per-process dynamical memory:    19.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  6.0

     total cpu time spent up to now is      1.47 secs

     total energy              =    -423.95900311 Ry
     Harris-Foulkes estimate   =    -424.29413056 Ry
     estimated scf accuracy    <       0.98236651 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.89 secs

     total energy              =    -423.92493471 Ry
     Harris-Foulkes estimate   =    -424.01528280 Ry
     estimated scf accuracy    <       0.24791747 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.58E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      2.33 secs

     total energy              =    -423.94196594 Ry
     Harris-Foulkes estimate   =    -423.95413051 Ry
     estimated scf accuracy    <       0.03983467 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.15E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      2.79 secs

     total energy              =    -423.94430689 Ry
     Harris-Foulkes estimate   =    -423.94683470 Ry
     estimated scf accuracy    <       0.00590305 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.15E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      3.25 secs

     total energy              =    -423.94539617 Ry
     Harris-Foulkes estimate   =    -423.94546988 Ry
     estimated scf accuracy    <       0.00035623 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.71E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      3.70 secs

     total energy              =    -423.94543631 Ry
     Harris-Foulkes estimate   =    -423.94543890 Ry
     estimated scf accuracy    <       0.00004542 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.73E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      4.11 secs

     total energy              =    -423.94544132 Ry
     Harris-Foulkes estimate   =    -423.94543942 Ry
     estimated scf accuracy    <       0.00000295 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.08E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      4.55 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1153 PWs)   bands (ev):

   -18.2844 -17.8141 -17.4161 -16.9520 -16.8913 -16.8632 -16.4172 -16.3979
   -16.3793 -16.3643 -16.3366 -16.3294  -6.2438  -6.1862  -6.0203  -5.3554
    -3.7774  -3.3166  -3.3158  -3.2831  -3.2644  -3.0682  -3.0292  -2.3647
    -0.8642  -0.7241  -0.7000  -0.6302  -0.5778  -0.3165  -0.2646   0.1292
     0.1791   0.5693   0.5959   0.9622   0.9939   1.0235   1.1965   1.3415
     1.3705   1.4063   1.6916   1.7443   2.1154   2.1246   2.2001   2.3807

!    total energy              =    -423.94544394 Ry
     Harris-Foulkes estimate   =    -423.94544179 Ry
     estimated scf accuracy    <       0.00000063 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -187.19694966 Ry
     hartree contribution      =     139.97602944 Ry
     xc contribution           =     -97.05374318 Ry
     ewald contribution        =    -279.67078054 Ry

     convergence has been achieved in   8 iterations

     Writing output data file cp_91.save
 
     PWSCF        :     4.61s CPU time,    4.79s wall time

     init_run     :     0.73s CPU
     electrons    :     3.78s CPU

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

     Called by electrons:
     c_bands      :     1.46s CPU (       8 calls,   0.183 s avg)
     sum_band     :     1.13s CPU (       8 calls,   0.141 s avg)
     v_of_rho     :     0.14s CPU (       9 calls,   0.015 s avg)
     newd         :     1.00s CPU (       9 calls,   0.112 s avg)
     mix_rho      :     0.06s CPU (       8 calls,   0.007 s avg)

     Called by c_bands:
     init_us_2    :     0.02s CPU (      16 calls,   0.001 s avg)
     regterg      :     1.41s CPU (       8 calls,   0.176 s avg)

     Called by *egterg:
     h_psi        :     0.92s CPU (      27 calls,   0.034 s avg)
     s_psi        :     0.07s CPU (      27 calls,   0.003 s avg)
     g_psi        :     0.04s CPU (      19 calls,   0.002 s avg)
     rdiaghg      :     0.12s CPU (      26 calls,   0.005 s avg)

     Called by h_psi:
     add_vuspsi   :     0.07s CPU (      27 calls,   0.003 s avg)

     General routines
     calbec       :     0.11s CPU (      35 calls,   0.003 s avg)
     cft3         :     0.15s CPU (      67 calls,   0.002 s avg)
     cft3s        :     0.74s CPU (    1347 calls,   0.001 s avg)
     interpolate  :     0.07s CPU (      17 calls,   0.004 s avg)
     davcio       :     0.00s CPU (      11 calls,   0.000 s avg)
 
