
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:40 -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 = 43409
 ng_l = 5421  ng_g = 346944  ngk_l = 679  ngk_g = 43456
 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: 2427.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.309656858030394   residual = 253.435554027532220
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.578747041329166   residual =  69.729345082433539
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.883713673649311   residual =  83.363708571846061
   ik =    1   is =  1   idiag =    4   dE(Ry) =  70.952217299687987   residual =  81.204980312924945
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.746241287291937   residual =  42.509376717120887
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.833902913960145   residual =  25.505025902956312
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.749838520537608   residual =   6.824253670552578
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.022977200007306   residual =   0.051712217673219
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018877123878   residual =   0.000749427790788
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003174584   residual =   0.000006962220392
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001194   residual =   0.000014108588870
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014108588870
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001066   residual =   0.000000142782313
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000025458336
 
 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 | =   0.000000025458336

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000026748


                      CPU [s]        WALL [s]           #

INIT:                   0.230           0.458           6
INPUT:                  0.060           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.405           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:         6107.520        6143.538           1
HAM (INPUT):            0.100           0.300           2
HAM (COMM):             0.010           0.676       19619
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            494.340         499.736       39208
HAM (KIN):              0.020           0.242       19604
HAM (VSC):              1.050           2.348       19603
HAM (VKB):              5.130           4.960       19603
HAM (GATHER):        2074.480        2084.022          33
HAM (DIAG):          1304.630        1312.581          15
HAM (WFN):           2234.560        2245.558       19667
RANGE:                  0.000           0.000           1
OUTPUT:                 5.670           8.367           1
CHECK_NORM:            19.200          19.255           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6133.110        6172.336
 
Application 2755966 resources: utime ~394271s, stime ~677s, Rss ~1816924, inblocks ~156458, outblocks ~2178991
