
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:41 -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 = 43333
 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) = 233.956197855692011   residual = 252.830296411662971
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.110759216290148   residual =  69.486347306818857
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.904810617118159   residual =  83.258978108820628
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.778703479211828   residual =  81.547919842881200
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.748308199020173   residual =  42.472327617428867
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.844554716068373   residual =  25.471835326180521
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.627473194945082   residual =   6.756446311521822
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.022841163944584   residual =   0.054666541877013
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019829010085   residual =   0.000792667596123
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003425825   residual =   0.000007239028212
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000002203   residual =   0.000019431398445
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000019431398445
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001997   residual =   0.000000197846591
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000107   residual =   0.000000015140477
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000107

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000015140477

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000035351


                      CPU [s]        WALL [s]           #

INIT:                   0.190           0.499           6
INPUT:                  0.050           0.132           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.419           1
RANDOM:                 0.080           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6128.040        6165.118           1
HAM (INPUT):            0.100           0.327           2
HAM (COMM):             0.010           0.678       19738
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            504.950         509.823       39446
HAM (KIN):              0.020           0.244       19723
HAM (VSC):              1.260           2.316       19722
HAM (VKB):              7.240           7.878       19722
HAM (GATHER):        2075.660        2085.390          33
HAM (DIAG):          1310.750        1319.224          15
HAM (WFN):           2234.870        2246.132       19786
RANGE:                  0.000           0.000           1
OUTPUT:                 5.750           8.367           1
CHECK_NORM:            19.110          19.195           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6153.580        6193.947
 
Application 2755969 resources: utime ~395671s, stime ~675s, Rss ~1816708, inblocks ~157004, outblocks ~2175448
