
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:42 -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 = 43358
 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: 1917.9 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) = 234.085184099621301   residual = 253.140148489466981
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.162626478993872   residual =  69.549686987116715
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.021256786883782   residual =  83.362188103790700
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.422470978722032   residual =  81.313311559343703
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.999528434299052   residual =  42.511055489566289
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.819154890517581   residual =  25.459823921642627
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.615718576200862   residual =   6.701682190451954
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025661220066472   residual =   0.051451957369804
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018814812407   residual =   0.000754193869026
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003127084   residual =   0.000006740078527
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001421   residual =   0.000014957135570
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014957135570
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001194   residual =   0.000000154019190
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000121   residual =   0.000000019389765
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000121

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000019389765

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000025469


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.361           6
INPUT:                  0.060           0.173           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.400           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:         6085.840        6122.492           1
HAM (INPUT):            0.120           0.315           2
HAM (COMM):             0.020           0.703       19654
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            481.250         489.497       39278
HAM (KIN):              0.060           0.217       19639
HAM (VSC):              1.190           2.443       19638
HAM (VKB):              8.540           5.261       19638
HAM (GATHER):        2069.990        2080.023          33
HAM (DIAG):          1299.200        1307.558          15
HAM (WFN):           2232.160        2243.411       19702
RANGE:                  0.000           0.000           1
OUTPUT:                 5.760           8.385           1
CHECK_NORM:            19.110          19.165           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6111.400        6151.172
 
Application 2755972 resources: utime ~392922s, stime ~668s, Rss ~1816512, inblocks ~155977, outblocks ~2176139
