
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:37 -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 = 43354
 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: 1918.4 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) = 233.793428372429133   residual = 252.892027914327826
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.359201477888263   residual =  69.554990224470075
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.707215397018359   residual =  83.161683764138601
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.641644851489730   residual =  81.475569476458503
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.974202360531692   residual =  42.685099048348782
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.830937557149554   residual =  25.447457136312224
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.564446680891372   residual =   6.670378392008048
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024610949377247   residual =   0.055340503308922
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019744276187   residual =   0.000765645822284
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003196448   residual =   0.000015178565375
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000179860   residual =   0.000040121473831
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000040121473831
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000008789   residual =   0.000000432474011
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000017319053
 
 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 | =   0.000000017319053

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000006067


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.554           6
INPUT:                  0.060           0.123           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.450           0.464           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:         6177.550        6203.563           1
HAM (INPUT):            0.120           0.314           2
HAM (COMM):             0.000           0.597       19685
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            527.930         531.084       39340
HAM (KIN):              0.060           0.248       19670
HAM (VSC):              1.150           2.480       19669
HAM (VKB):              3.080           5.010       19669
HAM (GATHER):        2080.450        2086.601          33
HAM (DIAG):          1334.490        1339.696          15
HAM (WFN):           2237.020        2244.029       19733
RANGE:                  0.000           0.000           1
OUTPUT:                 6.210           8.570           1
CHECK_NORM:            19.550          19.629           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6204.100        6233.102
 
Application 2755953 resources: utime ~398143s, stime ~692s, Rss ~1816532, inblocks ~155544, outblocks ~2176776
