
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:31 -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 = 43366
 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: 1918.0 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) = 234.196528606637514   residual = 253.154042011460746
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.315062973925961   residual =  69.397453589985318
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.088616085290710   residual =  83.418241509057452
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.815528525715180   residual =  81.695508193761512
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.968275318873992   residual =  42.703926208400347
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.818000427292375   residual =  25.485504165675170
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.668777872488491   residual =   6.774500835433801
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023558454909191   residual =   0.054966043925148
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019519676655   residual =   0.000769902178967
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003267658   residual =   0.000006832194753
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001251   residual =   0.000013785323906
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013785323906
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000995   residual =   0.000000144037415
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000032175867
 
 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 | =   0.000000032175867

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000033280


                      CPU [s]        WALL [s]           #

INIT:                   0.180           0.361           6
INPUT:                  0.060           0.175           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.390           0.395           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:         6096.370        6121.300           1
HAM (INPUT):            0.120           0.324           2
HAM (COMM):             0.000           0.611       19594
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            492.380         497.735       39158
HAM (KIN):              0.030           0.241       19579
HAM (VSC):              1.040           2.520       19578
HAM (VKB):              7.480           6.719       19578
HAM (GATHER):        2071.850        2077.815          33
HAM (DIAG):          1297.440        1302.395          15
HAM (WFN):           2232.720        2239.415       19642
RANGE:                  0.000           0.000           1
OUTPUT:                 6.110           8.540           1
CHECK_NORM:            19.210          19.258           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6122.390        6150.220
 
Application 2755934 resources: utime ~392856s, stime ~675s, Rss ~1816628, inblocks ~152292, outblocks ~2177129
