
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:33 -0400

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 Please cite the following papers when using results from BerkeleyGW:

 Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L.
 Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package
 for the Calculation of the Quasiparticle and Optical Properties of Materials
 and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012)

 Mark S. Hybertsen and Steven G. Louie, "Electron correlation in semiconductors
 and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390
 (1986)

 Michael Rohlfing and Steven G. Louie, "Electron-hole excitations and optical
 spectra from first principles," Phys. Rev. B 62, 4927 (2000)
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 Running MPI version (parallel)

 Running with   64 MPI task(s)

 Reading parameters from file sapo.inp

 nsym = 12  nk = 1  ns = 1  nb = 26  ng = 346889  ngkmax = 43328
 ng_l = 5421  ng_g = 346944  ngk_l = 677  ngk_g = 43328
 FFTgrid = ( 80 80 128 )  nFFTgridpts = 819200
 nbinp = 0  nbpw = 1501  b2g = 0  nbaux = 0  nbtot = 1501

 Reading wavefunctions from file wfn.complex.pw

 Generating plane waves

 Generating completely random wavefunctions

 Reading potential from file vsc.complex

 Reading potential from file vkb.complex

 Constructing and diagonalizing Hamiltonian

 
 BLACS processor grid:   8 x   8; BLOCKSIZE =   32
 
 Memory available: 1918.3 MB per MPI task, 16 MPI tasks per node
 Memory required for execution: 2425.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.126900890963384   residual = 253.177799488187333
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.227466629692572   residual =  69.661633909643186
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.107000407831237   residual =  83.710165883437341
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.181095609664197   residual =  81.490474615382084
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.905277674960004   residual =  42.667792062225978
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.823077549049202   residual =  25.445548638502679
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.576133310602785   residual =   6.661779355307759
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023722445187184   residual =   0.052695632805710
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018565222035   residual =   0.000757395832795
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003220194   residual =   0.000006722822223
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001862   residual =   0.000017392832017
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000017392832017
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001627   residual =   0.000000176533580
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000016937861
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000114

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000016937861

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000010986


                      CPU [s]        WALL [s]           #

INIT:                   0.190           0.344           6
INPUT:                  0.070           0.130           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.416           1
RANDOM:                 0.080           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6110.970        6136.590           1
HAM (INPUT):            0.110           0.328           2
HAM (COMM):             0.010           0.609       19710
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.300         496.783       39390
HAM (KIN):              0.040           0.242       19695
HAM (VSC):              1.230           2.444       19694
HAM (VKB):              5.340           6.731       19694
HAM (GATHER):        2072.110        2078.277          33
HAM (DIAG):          1312.010        1316.980          15
HAM (WFN):           2233.520        2240.660       19758
RANGE:                  0.000           0.000           1
OUTPUT:                 1.120           3.430           1
CHECK_NORM:            19.140          19.188           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6131.960        6160.290
 
Application 2755940 resources: utime ~393505s, stime ~669s, Rss ~1815660, inblocks ~152913, outblocks ~2174804
