
 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 = 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: 1918.4 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) = 233.675678829326472   residual = 252.546021056952100
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.271909020608206   residual =  69.477347428594356
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.233153748726266   residual =  83.670012135805237
   ik =    1   is =  1   idiag =    4   dE(Ry) =  73.080934549515462   residual =  82.130136937212953
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.996388532345250   residual =  42.562829146788935
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.797367484823155   residual =  25.417477808096507
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.730500285612948   residual =   6.973646303258176
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.027104457044345   residual =   0.062894849349451
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000023387800013   residual =   0.000819202239546
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003726214   residual =   0.000015010278099
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000105082   residual =   0.000027873849542
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000027873849541
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000004277   residual =   0.000000298783057
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000019287099
 
 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 | =   0.000000019287099

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000015600


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.343           6
INPUT:                  0.060           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.390           0.453           1
RANDOM:                 0.070           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6091.710        6128.756           1
HAM (INPUT):            0.110           0.309           2
HAM (COMM):             0.010           0.667       19653
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            484.330         494.693       39276
HAM (KIN):              0.040           0.246       19638
HAM (VSC):              1.230           2.389       19637
HAM (VKB):             13.470           8.555       19637
HAM (GATHER):        2068.810        2078.856          33
HAM (DIAG):          1301.050        1309.430          15
HAM (WFN):           2229.380        2240.476       19701
RANGE:                  0.000           0.000           1
OUTPUT:                 0.660           3.325           1
CHECK_NORM:            19.200          19.249           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6112.300        6152.427
 
Application 2755959 resources: utime ~393015s, stime ~665s, Rss ~1817308, inblocks ~155910, outblocks ~2175105
