
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:33 -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 = 43378
 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: 1918.0 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) = 234.078740562914362   residual = 253.129755940184623
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.239248473011230   residual =  69.520475754565723
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.934638872294073   residual =  83.521965353269067
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.276952251604087   residual =  81.921724937949236
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.853670324580037   residual =  42.540248663725386
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.834778458904992   residual =  25.492291073362058
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.679718373740243   residual =   6.748947777422992
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024460184159151   residual =   0.052953986754046
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019214286411   residual =   0.000750698271076
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003104773   residual =   0.000006895349152
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001194   residual =   0.000013328336537
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013328336537
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000966   residual =   0.000000139370815
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000026753285
 
 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 | =   0.000000026753285

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000006765


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.350           6
INPUT:                  0.060           0.133           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.408           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:         6093.970        6119.034           1
HAM (INPUT):            0.100           0.356           2
HAM (COMM):             0.030           0.628       19605
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            484.060         495.139       39180
HAM (KIN):              0.050           0.251       19590
HAM (VSC):              0.960           2.415       19589
HAM (VKB):             15.340           8.698       19589
HAM (GATHER):        2069.850        2075.942          33
HAM (DIAG):          1300.340        1305.403          15
HAM (WFN):           2229.900        2236.668       19653
RANGE:                  0.000           0.000           1
OUTPUT:                 6.100           8.332           1
CHECK_NORM:            19.150          19.218           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6119.930        6147.649
 
Application 2755937 resources: utime ~392696s, stime ~668s, Rss ~1816856, inblocks ~152439, outblocks ~2177239
