
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:30 -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: 1918.2 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) = 234.377047186764884   residual = 253.128113098975376
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.171456134272972   residual =  69.407387089088033
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.038762863762088   residual =  83.399571481214480
   ik =    1   is =  1   idiag =    4   dE(Ry) =  74.058132170556547   residual =  82.620763441233279
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.905632411546108   residual =  42.648148788757709
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.809000777802353   residual =  25.479358419242786
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.663660389794487   residual =   6.759987744555874
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.026962893915120   residual =   0.053673078807725
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019147989626   residual =   0.000749096375174
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003094435   residual =   0.000006725528879
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001613   residual =   0.000015859137858
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000015859137858
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001350   residual =   0.000000162273171
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000019104016
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000128

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000019104016

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000043307


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.338           6
INPUT:                  0.070           0.132           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.383           1
RANDOM:                 0.080           0.076           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6107.250        6132.155           1
HAM (INPUT):            0.100           0.403           2
HAM (COMM):             0.010           0.597       19659
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            490.040         497.654       39288
HAM (KIN):              0.020           0.242       19644
HAM (VSC):              1.050           2.446       19643
HAM (VKB):             10.550           7.551       19643
HAM (GATHER):        2074.870        2080.916          33
HAM (DIAG):          1303.010        1308.013          15
HAM (WFN):           2234.290        2240.829       19707
RANGE:                  0.000           0.000           1
OUTPUT:                 6.120           8.371           1
CHECK_NORM:            19.130          19.180           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6133.220        6160.807
 
Application 2755932 resources: utime ~393535s, stime ~673s, Rss ~1817204, inblocks ~152643, outblocks ~2176842
