
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:35 -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: 1918.3 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) = 234.309454755134311   residual = 253.332941363810136
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.263759265067705   residual =  69.562151437486634
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.843965431391467   residual =  83.318632513046239
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.668885931218554   residual =  81.733056401247836
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.788335527870785   residual =  42.463734125622999
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.778334343763959   residual =  25.541018153088483
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.665335082657577   residual =   6.730686240358076
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024933034910963   residual =   0.052627634246669
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018851928054   residual =   0.000765422916903
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003226823   residual =   0.000006979714947
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001705   residual =   0.000016306363039
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000016306363039
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001393   residual =   0.000000167257624
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000020377852
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000099

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000020377852

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000038956


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.359           6
INPUT:                  0.060           0.123           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.411           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:         6098.180        6123.187           1
HAM (INPUT):            0.090           0.289           2
HAM (COMM):             0.020           0.645       19654
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.170         497.889       39278
HAM (KIN):              0.050           0.258       19639
HAM (VSC):              1.140           2.346       19638
HAM (VKB):              4.810           4.961       19638
HAM (GATHER):        2072.760        2078.762          33
HAM (DIAG):          1299.350        1304.245          15
HAM (WFN):           2233.520        2240.255       19702
RANGE:                  0.000           0.000           1
OUTPUT:                 6.150           8.297           1
CHECK_NORM:            19.120          19.168           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.190        6151.722
 
Application 2755944 resources: utime ~392960s, stime ~672s, Rss ~1816968, inblocks ~152749, outblocks ~2177954
