
 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 = 43392
 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: 1918.3 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) = 234.419370591460648   residual = 253.326111934902315
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.404297394884708   residual =  69.565869567429559
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.074278103598175   residual =  83.471157802557300
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.852336303442584   residual =  81.823023674284812
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.904886283622929   residual =  42.574343411759543
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.829222327513719   residual =  25.440250739539021
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.757429208451768   residual =   6.846372979144932
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025554648120130   residual =   0.050341482281336
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000017974961715   residual =   0.000737404917299
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003024901   residual =   0.000027484338891
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000291301   residual =   0.000021043678247
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000021043678244
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000002387   residual =   0.000000225796902
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000020963085
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000128

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000020963085

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000008305


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.538           6
INPUT:                  0.060           0.136           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           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:         6096.990        6135.223           1
HAM (INPUT):            0.110           0.552           2
HAM (COMM):             0.020           0.696       19651
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            495.190         499.280       39272
HAM (KIN):              0.030           0.266       19636
HAM (VSC):              1.080           2.482       19635
HAM (VKB):              4.110           4.698       19635
HAM (GATHER):        2072.000        2082.572          33
HAM (DIAG):          1299.350        1307.967          15
HAM (WFN):           2231.850        2243.859       19699
RANGE:                  0.000           0.000           1
OUTPUT:                 0.640           3.400           1
CHECK_NORM:            19.180          19.250           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6117.520        6159.383
 
Application 2755942 resources: utime ~393445s, stime ~673s, Rss ~1816592, inblocks ~152551, outblocks ~2178069
