
 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 = 43340
 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: 1918.1 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) = 234.384019635659001   residual = 253.347804385099749
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.278145806359277   residual =  69.575677919075176
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.018675424126997   residual =  83.416934576346392
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.013947722334038   residual =  81.643786708872710
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.779474864953855   residual =  42.513438911094568
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.869777245905908   residual =  25.456216031323969
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.677413688938167   residual =   6.807767017236833
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.034013873953665   residual =   0.056014696313893
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000020206753277   residual =   0.000774744012316
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003297146   residual =   0.000007029042150
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001705   residual =   0.000016763393865
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000016763393865
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001464   residual =   0.000000167930506
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000019090137
 
 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 | =   0.000000019090137

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000032138


                      CPU [s]        WALL [s]           #

INIT:                   0.180           0.587           6
INPUT:                  0.060           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.430           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:         6094.860        6135.241           1
HAM (INPUT):            0.120           0.276           2
HAM (COMM):             0.020           0.695       19669
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            486.360         492.335       39308
HAM (KIN):              0.030           0.255       19654
HAM (VSC):              1.090           2.403       19653
HAM (VKB):              6.500           5.336       19653
HAM (GATHER):        2072.120        2083.908          33
HAM (DIAG):          1303.170        1312.008          15
HAM (WFN):           2232.220        2244.895       19717
RANGE:                  0.000           0.000           1
OUTPUT:                 5.670           8.489           1
CHECK_NORM:            19.200          19.248           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6120.410        6164.292
 
Application 2755961 resources: utime ~393765s, stime ~667s, Rss ~1816272, inblocks ~156198, outblocks ~2175299
