
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:42 -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 = 43358
 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: 1916.2 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) = 234.305937270453455   residual = 253.348569236407741
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.451335957591340   residual =  69.707081855841807
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.013802031446659   residual =  83.480055104036254
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.234147898446196   residual =  81.308553248600148
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.775287917191648   residual =  42.573660531699780
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.786993689439797   residual =  25.415541885651326
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.617824132516674   residual =   6.696946037957806
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023857155808551   residual =   0.053443064620276
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018652346945   residual =   0.000757820778029
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003156345   residual =   0.000006819057035
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001478   residual =   0.000015107421617
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000015107421617
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001243   residual =   0.000000155638355
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000019822987
 
 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 | =   0.000000019822987

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000038333


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.362           6
INPUT:                  0.060           0.117           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.407           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:         6106.110        6140.804           1
HAM (INPUT):            0.110           0.292           2
HAM (COMM):             0.050           0.627       19661
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            497.820         503.362       39292
HAM (KIN):              0.050           0.246       19646
HAM (VSC):              1.310           2.628       19645
HAM (VKB):              6.380           5.977       19645
HAM (GATHER):        2071.050        2080.208          33
HAM (DIAG):          1303.670        1311.607          15
HAM (WFN):           2232.350        2242.746       19709
RANGE:                  0.000           0.000           1
OUTPUT:                 5.700           8.387           1
CHECK_NORM:            19.170          19.246           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6131.670        6169.495
 
Application 2755973 resources: utime ~394085s, stime ~680s, Rss ~1816624, inblocks ~156072, outblocks ~2176314
