
 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 = 43376
 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) = 234.232432277205817   residual = 253.121077530432132
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.436126566275306   residual =  69.589660742845567
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.959248419475585   residual =  83.563197964166363
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.709772793982268   residual =  81.987039597247474
   ik =    1   is =  1   idiag =    5   dE(Ry) =  39.018786616353523   residual =  42.756969300861428
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.804156944337251   residual =  25.377834614634402
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.752230909526460   residual =   6.873514999621731
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025390956963027   residual =   0.055622523114816
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000021014772827   residual =   0.000783566961100
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003405873   residual =   0.000023423641919
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000001165716   residual =   0.000041462863071
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000041462863053
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000009443   residual =   0.000000445116351
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000020891907
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000099

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000020891907

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000011959


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.350           6
INPUT:                  0.060           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.390           0.433           1
RANDOM:                 0.080           0.076           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6130.940        6156.689           1
HAM (INPUT):            0.110           0.291           2
HAM (COMM):             0.010           0.615       19637
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            510.530         513.459       39244
HAM (KIN):              0.050           0.271       19622
HAM (VSC):              1.130           2.437       19621
HAM (VKB):              2.360           4.570       19621
HAM (GATHER):        2075.940        2082.052          33
HAM (DIAG):          1309.500        1314.371          15
HAM (WFN):           2237.970        2245.116       19685
RANGE:                  0.000           0.000           1
OUTPUT:                 6.100           8.937           1
CHECK_NORM:            19.180          19.230           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6156.970        6185.934
 
Application 2755956 resources: utime ~395118s, stime ~698s, Rss ~1816612, inblocks ~155531, outblocks ~2177333
