
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:38 -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 = 43386
 ng_l = 5421  ng_g = 346944  ngk_l = 678  ngk_g = 43392
 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: 2426.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.506949300136796   residual = 253.357804028863200
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.189392675294584   residual =  69.369785155206458
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.925612185724191   residual =  83.319606894860627
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.298215828091458   residual =  81.931706196440359
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.873229371140411   residual =  42.559720563058136
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.841741156913741   residual =  25.442243891215494
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.696313792902046   residual =   6.743004330890821
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024584058288851   residual =   0.053307520612158
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018050687004   residual =   0.000759868649333
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003115275   residual =   0.000006889125639
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001208   residual =   0.000014042348611
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014042348611
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000995   residual =   0.000000141319937
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000019523952
 
 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 | =   0.000000019523952

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000068973


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.370           6
INPUT:                  0.060           0.134           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.437           1
RANDOM:                 0.080           0.076           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6203.530        6231.828           1
HAM (INPUT):            0.120           0.315           2
HAM (COMM):             0.010           0.621       19651
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            540.920         544.356       39272
HAM (KIN):              0.030           0.279       19636
HAM (VSC):              1.150           2.450       19635
HAM (VKB):              3.790           6.302       19635
HAM (GATHER):        2077.650        2084.340          33
HAM (DIAG):          1347.450        1353.005          15
HAM (WFN):           2239.130        2246.650       19699
RANGE:                  0.000           0.000           1
OUTPUT:                 6.210           8.624           1
CHECK_NORM:            19.240          19.267           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6229.710        6260.839
 
Application 2755957 resources: utime ~399879s, stime ~732s, Rss ~1816652, inblocks ~155584, outblocks ~2179292
