
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 17:49:50 

     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

     Found symmetry operation: I + ( -0.5000 -0.5000  0.2500)
     This is a supercell, fractional translation are disabled

     Planes per process (thick) : nr3 = 60 npp =  60 ncplane =  576
     Planes per process (smooth): nr3s= 48 npps=  48 ncplanes=  324
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     60    325    12501   48    221     6843     69     1149
 
     Generating pointlists ...
     new r_m :   0.4125


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       5.2300  a.u.
     unit-cell volume          =     404.6186 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        40.00
     number of Kohn-Sham states=           48
     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)
     Non magnetic calculation with spin-orbit


     celldm(1)=   5.230000  celldm(2)=   0.000000  celldm(3)=   2.828400
     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  2.828400 )  

     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  0.353557 )  


     PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Pt            10.00   195.07800     Pt( 1.00)

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Pt  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Pt  tau(  2) = (   0.5000000   0.5000000   0.7071000  )
         3           Pt  tau(  3) = (   0.0000000   0.0000000   1.4142000  )
         4           Pt  tau(  4) = (   0.5000000   0.5000000   2.1213000  )

     number of k points=    1  gaussian broad. (Ry)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000  -0.1767784), wk =   1.0000000

     G cutoff =  103.9286  (  12501 G-vectors)     FFT grid: ( 24, 24, 60)
     G cutoff =   69.2857  (   6843 G-vectors)  smooth grid: ( 18, 18, 48)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.25 Mb     (   1708,  48)
        NL pseudopotentials             1.36 Mb     (    854, 104)
        Each V/rho on FFT grid          0.53 Mb     (  34560)
        Each G-vector array             0.10 Mb     (  12501)
        G-vector shells                 0.01 Mb     (    930)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.00 Mb     (   1708, 192)
        Each subspace H/S matrix        0.56 Mb     (    192, 192)
        Each <psi_i|beta_j> matrix      0.15 Mb     (    104,   2,  48)
        Arrays for rho mixing           4.22 Mb     (  34560,   8)

     Check: negative/imaginary core charge=   -0.000009    0.000000

     Initial potential from superposition of free atoms

     starting charge   39.99958, renormalised to   40.00000
     Starting wfc are   72 atomic wfcs

     total cpu time spent up to now is      2.24 secs

     per-process dynamical memory:    29.2 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

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

     Davidson diagonalization with overlap
     ethr =  1.25E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is      4.69 secs

     total energy              =    -278.15697345 Ry
     Harris-Foulkes estimate   =    -278.20239645 Ry
     estimated scf accuracy    <       0.06977398 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      6.18 secs

     total energy              =    -278.17074500 Ry
     Harris-Foulkes estimate   =    -278.17628570 Ry
     estimated scf accuracy    <       0.00874948 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      7.66 secs

     total energy              =    -278.17279304 Ry
     Harris-Foulkes estimate   =    -278.17299142 Ry
     estimated scf accuracy    <       0.00039721 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.93E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      9.08 secs

     total energy              =    -278.17285289 Ry
     Harris-Foulkes estimate   =    -278.17285410 Ry
     estimated scf accuracy    <       0.00000384 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.61E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     10.60 secs

     total energy              =    -278.17285448 Ry
     Harris-Foulkes estimate   =    -278.17285465 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     12.08 secs

     total energy              =    -278.17285454 Ry
     Harris-Foulkes estimate   =    -278.17285455 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.62E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is     13.53 secs

     End of self-consistent calculation

          k = 0.2500 0.2500-0.1768 (   854 PWs)   bands (ev):

    10.7016  10.7016  10.7016  10.7016  12.2150  12.2150  12.2150  12.2150
    12.4196  12.4196  12.4196  12.4196  12.6364  12.6364  12.6364  12.6364
    13.2846  13.2846  13.2846  13.2846  13.6790  13.6790  13.6790  13.6790
    15.6558  15.6558  15.6558  15.6558  15.8635  15.8635  15.8635  15.8635
    15.9885  15.9885  15.9885  15.9885  17.3203  17.3203  17.3203  17.3203
    17.8549  17.8549  17.8549  17.8549  21.8692  21.8692  21.8692  21.8692

     the Fermi energy is    17.5876 ev

!    total energy              =    -278.17285455 Ry
     Harris-Foulkes estimate   =    -278.17285455 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      69.14984096 Ry
     hartree contribution      =      14.76150482 Ry
     xc contribution           =    -114.13828048 Ry
     ewald contribution        =    -247.95391414 Ry
     smearing contrib. (-TS)   =       0.00799428 Ry

     convergence has been achieved in   7 iterations

     Writing output data file pt4.save
 
     PWSCF        :    13.62s CPU time,   14.14s wall time

     init_run     :     2.14s CPU
     electrons    :    11.29s CPU

     Called by init_run:
     wfcinit      :     0.27s CPU
     potinit      :     0.06s CPU

     Called by electrons:
     c_bands      :     4.76s CPU (       8 calls,   0.595 s avg)
     sum_band     :     3.53s CPU (       8 calls,   0.442 s avg)
     v_of_rho     :     0.07s CPU (       8 calls,   0.008 s avg)
     newd         :     3.01s CPU (       8 calls,   0.376 s avg)
     mix_rho      :     0.14s CPU (       8 calls,   0.017 s avg)

     Called by c_bands:
     init_us_2    :     0.02s CPU (      17 calls,   0.001 s avg)
     cegterg      :     4.47s CPU (       8 calls,   0.559 s avg)

     Called by *egterg:
     h_psi        :     3.30s CPU (      27 calls,   0.122 s avg)
     s_psi        :     0.29s CPU (      27 calls,   0.011 s avg)
     g_psi        :     0.06s CPU (      18 calls,   0.004 s avg)
     cdiaghg      :     0.26s CPU (      25 calls,   0.010 s avg)

     Called by h_psi:
     add_vuspsi   :     0.26s CPU (      27 calls,   0.010 s avg)

     General routines
     calbec       :     0.33s CPU (      35 calls,   0.009 s avg)
     cft3s        :     3.16s CPU (    5394 calls,   0.001 s avg)
     interpolate  :     0.18s CPU (      64 calls,   0.003 s avg)
     davcio       :     0.00s CPU (       7 calls,   0.000 s avg)
 
     Parallel routines
