
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:34 -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 = 43388
 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: 1918.2 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) = 234.252934768140022   residual = 253.080110366710102
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.134624697672592   residual =  69.398344205888009
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.878806586274465   residual =  83.248241802691552
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.502517597452169   residual =  81.659747975218892
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.926720573177420   residual =  42.672165171270137
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.831904963381177   residual =  25.434777699965316
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.713853858360395   residual =   6.784283384681512
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023182742075646   residual =   0.048965249567266
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000017217837296   residual =   0.000723103358586
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000002894765   residual =   0.000006552006128
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001180   residual =   0.000013463194454
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013463194454
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000973   residual =   0.000000139838625
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000020216512
 
 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 | =   0.000000020216512

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000012596


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.357           6
INPUT:                  0.050           0.366           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.390           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:         6109.310        6144.459           1
HAM (INPUT):            0.100           0.317           2
HAM (COMM):             0.010           0.655       19643
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            492.860         502.937       39256
HAM (KIN):              0.050           0.231       19628
HAM (VSC):              1.170           2.343       19627
HAM (VKB):             12.010           7.389       19627
HAM (GATHER):        2074.130        2083.387          33
HAM (DIAG):          1298.040        1306.110          15
HAM (WFN):           2237.610        2247.984       19691
RANGE:                  0.000           0.000           1
OUTPUT:                 5.650           8.356           1
CHECK_NORM:            19.160          19.201           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6134.860        6173.350
 
Application 2755943 resources: utime ~394362s, stime ~676s, Rss ~1818224, inblocks ~152080, outblocks ~2177761
