
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:38 -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 = 43340
 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: 1917.7 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) = 234.276232512119464   residual = 253.168954329372013
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.292224721658897   residual =  69.499916306754272
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.045103378314053   residual =  83.599332833616842
   ik =    1   is =  1   idiag =    4   dE(Ry) =  73.967533213930807   residual =  82.611030981409627
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.769146871563763   residual =  42.463197837636493
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.854550633123665   residual =  25.384424268202743
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.690867869048816   residual =   6.807280023512141
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.034467413667418   residual =   0.061032017706896
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000023331658788   residual =   0.000828520443869
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003741881   residual =   0.000007298279925
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001876   residual =   0.000018441504932
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000018441504932
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001748   residual =   0.000000185221152
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000018222725
 
 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 | =   0.000000018222725

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000031419


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.333           6
INPUT:                  0.050           0.123           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.400           0.427           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:         6098.820        6139.813           1
HAM (INPUT):            0.120           0.306           2
HAM (COMM):             0.010           0.686       19657
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.260         496.273       39284
HAM (KIN):              0.030           0.263       19642
HAM (VSC):              1.480           2.687       19641
HAM (VKB):              2.020           4.004       19641
HAM (GATHER):        2073.380        2085.273          33
HAM (DIAG):          1302.070        1310.820          15
HAM (WFN):           2233.210        2246.409       19705
RANGE:                  0.000           0.000           1
OUTPUT:                 5.740           8.374           1
CHECK_NORM:            19.160          19.233           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.470        6168.484
 
Application 2755958 resources: utime ~394033s, stime ~669s, Rss ~1817100, inblocks ~155952, outblocks ~2175692
