
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:38 -0400

--------------------------------------------------------------------------------
 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)
--------------------------------------------------------------------------------

 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: 1918.3 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) = 234.328516871938234   residual = 253.344439017631458
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.157384108316847   residual =  69.426304793458129
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.947264318810227   residual =  83.450014817719918
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.344951346586157   residual =  81.985822232795115
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.846848974728303   residual =  42.500620037026366
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.861757869425006   residual =  25.482514134182551
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.699490556921049   residual =   6.753696612336713
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024749385951576   residual =   0.051559975774231
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018786456430   residual =   0.000785462781518
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003403294   residual =   0.000007009420684
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001364   residual =   0.000014558661239
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014558661239
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001094   residual =   0.000000153135410
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000020502221
 
 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 | =   0.000000020502221

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000054537


                      CPU [s]        WALL [s]           #

INIT:                   0.230           0.345           6
INPUT:                  0.060           0.120           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.414           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:         6114.740        6141.428           1
HAM (INPUT):            0.110           0.317           2
HAM (COMM):             0.040           0.642       19666
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            503.740         506.719       39302
HAM (KIN):              0.020           0.266       19651
HAM (VSC):              1.160           2.390       19650
HAM (VKB):              2.270           4.630       19650
HAM (GATHER):        2074.210        2080.541          33
HAM (DIAG):          1304.690        1309.982          15
HAM (WFN):           2235.170        2242.445       19714
RANGE:                  0.000           0.000           1
OUTPUT:                 6.180           8.345           1
CHECK_NORM:            19.220          19.274           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6140.880        6170.115
 
Application 2755955 resources: utime ~394128s, stime ~676s, Rss ~1816276, inblocks ~154511, outblocks ~2177509
