
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:40 -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 = 43386
 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) = 234.348733286197188   residual = 253.233885600971888
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.255847552003985   residual =  69.508881930224732
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.116573536408964   residual =  83.549283097133923
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.806358568641599   residual =  81.756836818490640
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.816568048161642   residual =  42.541389501158619
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.801259546573263   residual =  25.467823124014043
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.618517496080216   residual =   6.712146521295145
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024625982930277   residual =   0.053338524775761
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019626978961   residual =   0.000790775804917
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003431026   residual =   0.000007245237589
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001791   residual =   0.000017546042913
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000017546042913
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001620   residual =   0.000000175954700
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000018455453
 
 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 | =   0.000000018455453

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000054650


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.550           6
INPUT:                  0.070           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.424           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:         6150.140        6186.261           1
HAM (INPUT):            0.100           0.304           2
HAM (COMM):             0.000           0.669       19709
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            513.290         516.405       39388
HAM (KIN):              0.030           0.270       19694
HAM (VSC):              1.050           2.435       19693
HAM (VKB):              5.520           7.427       19693
HAM (GATHER):        2072.900        2082.347          33
HAM (DIAG):          1331.140        1339.803          15
HAM (WFN):           2232.830        2243.451       19757
RANGE:                  0.000           0.000           1
OUTPUT:                 5.960           8.528           1
CHECK_NORM:            19.170          19.239           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6175.980        6215.308
 
Application 2755965 resources: utime ~397031s, stime ~684s, Rss ~1816932, inblocks ~157093, outblocks ~2178100
