
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:34 -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: 1918.2 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) = 234.396690843788093   residual = 253.374023749394610
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.440948572966732   residual =  69.721044040514784
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.972351582766549   residual =  83.362661992511846
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.132606738653664   residual =  81.934945083013176
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.906378433483312   residual =  42.573535654955215
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.810985931422692   residual =  25.529069120201559
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.729028797059513   residual =   6.797352418073701
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023350466151152   residual =   0.050832067727539
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000017768876887   residual =   0.000727314531575
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000002950621   residual =   0.000006587654428
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001421   residual =   0.000014827737262
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014827737262
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001187   residual =   0.000000155867545
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000023747080
 
 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 | =   0.000000023747080

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000010755


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.350           6
INPUT:                  0.070           0.132           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.340           0.415           1
RANDOM:                 0.080           0.078           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6098.990        6136.924           1
HAM (INPUT):            0.090           1.224           2
HAM (COMM):             0.030           0.680       19646
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            496.630         501.787       39262
HAM (KIN):              0.060           0.262       19631
HAM (VSC):              1.330           2.401       19630
HAM (VKB):              5.610           5.631       19630
HAM (GATHER):        2070.150        2080.474          33
HAM (DIAG):          1300.920        1309.004          15
HAM (WFN):           2230.970        2242.469       19694
RANGE:                  0.000           0.000           1
OUTPUT:                 5.660           8.397           1
CHECK_NORM:            19.220          19.276           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.560        6165.827
 
Application 2755941 resources: utime ~393856s, stime ~671s, Rss ~1816660, inblocks ~152417, outblocks ~2177998
