
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:35 -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 = 43422
 ng_l = 5421  ng_g = 346944  ngk_l = 679  ngk_g = 43456
 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: 1918.1 MB per MPI task, 16 MPI tasks per node
 Memory required for execution: 2427.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.714675876991464   residual = 253.623615943930446
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.345731662734181   residual =  69.612870778765284
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.862651378730590   residual =  83.471439616765835
   ik =    1   is =  1   idiag =    4   dE(Ry) =  70.596672136819222   residual =  81.209418866737920
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.793309463958977   residual =  42.540214553124521
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.860954558629828   residual =  25.530418306864711
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.852744959697546   residual =   6.934616777297285
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.027722782345106   residual =   0.053577335700331
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018894336037   residual =   0.000763415741168
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003270543   residual =   0.000015673717639
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000170765   residual =   0.000028058464652
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000028058464652
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000004256   residual =   0.000000297331891
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000038659144
 
 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 | =   0.000000038659144

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000011743


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.391           6
INPUT:                  0.060           0.145           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.429           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:         6106.650        6133.005           1
HAM (INPUT):            0.100           0.970           2
HAM (COMM):             0.040           0.687       19586
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.780         497.992       39142
HAM (KIN):              0.030           0.246       19571
HAM (VSC):              1.170           2.345       19570
HAM (VKB):              3.740           4.559       19570
HAM (GATHER):        2076.300        2082.486          33
HAM (DIAG):          1298.790        1303.969          15
HAM (WFN):           2239.400        2246.251       19634
RANGE:                  0.000           0.000           1
OUTPUT:                 6.100           8.266           1
CHECK_NORM:            19.230          19.284           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6132.720        6161.747
 
Application 2755945 resources: utime ~393603s, stime ~676s, Rss ~1817524, inblocks ~153703, outblocks ~2179164
