
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:39 -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 = 43430
 ng_l = 5421  ng_g = 346944  ngk_l = 679  ngk_g = 43456
 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: 2427.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.516756697145070   residual = 253.562103304440626
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.422973389999584   residual =  69.668445890915933
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.673495225135241   residual =  83.222660491776679
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.650787533255368   residual =  81.948112423760108
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.881883238134904   residual =  42.397309131978304
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.891700915872960   residual =  25.584419777546852
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.832310673084336   residual =   6.948257103361773
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.036193427980049   residual =   0.064308493034790
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000023453702113   residual =   0.000866929995530
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000004092243   residual =   0.000073757045614
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000701249   residual =   0.000019105630625
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000019105630625
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001961   residual =   0.000000195260279
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000121   residual =   0.000000020079389
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000121

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000020079389

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000008507


                      CPU [s]        WALL [s]           #

INIT:                   0.230           0.348           6
INPUT:                  0.050           0.110           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           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:         6108.180        6143.546           1
HAM (INPUT):            0.100           0.316           2
HAM (COMM):             0.030           0.667       19657
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            491.070         496.246       39284
HAM (KIN):              0.060           0.259       19642
HAM (VSC):              1.360           2.332       19641
HAM (VKB):              6.470           6.316       19641
HAM (GATHER):        2075.220        2084.776          33
HAM (DIAG):          1303.790        1312.110          15
HAM (WFN):           2236.850        2247.464       19705
RANGE:                  0.000           0.000           1
OUTPUT:                 5.790           8.456           1
CHECK_NORM:            19.220          19.294           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6133.900        6172.365
 
Application 2755963 resources: utime ~394287s, stime ~671s, Rss ~1816892, inblocks ~156530, outblocks ~2179660
