
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:36 -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 = 43296
 ng_l = 5421  ng_g = 346944  ngk_l = 677  ngk_g = 43328
 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: 1918.4 MB per MPI task, 16 MPI tasks per node
 Memory required for execution: 2425.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 233.481158497734526   residual = 252.483462697657245
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.304498788569305   residual =  69.518201528928017
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.047055654045863   residual =  83.563008506363758
   ik =    1   is =  1   idiag =    4   dE(Ry) =  73.601619839582327   residual =  82.202084286724698
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.765897099018829   residual =  42.495434967186227
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.805964072470971   residual =  25.382842983464698
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.435643345688462   residual =   6.553263967435653
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.026506849264903   residual =   0.057006749959971
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000022289583740   residual =   0.000788573955599
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003461807   residual =   0.000014704578398
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000214754   residual =   0.000044283274978
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000044283274978
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000010793   residual =   0.000000475900048
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000016621580
 
 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 | =   0.000000016621580

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000006826


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.317           6
INPUT:                  0.070           0.132           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.411           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:         6094.610        6119.972           1
HAM (INPUT):            0.080           0.301           2
HAM (COMM):             0.020           0.658       19694
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            486.480         496.523       39358
HAM (KIN):              0.030           0.233       19679
HAM (VSC):              1.380           2.316       19678
HAM (VKB):             11.810           7.112       19678
HAM (GATHER):        2071.340        2077.331          33
HAM (DIAG):          1297.800        1302.749          15
HAM (WFN):           2232.320        2239.214       19742
RANGE:                  0.000           0.000           1
OUTPUT:                 6.110           8.395           1
CHECK_NORM:            19.090          19.146           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6120.560        6148.559
 
Application 2755950 resources: utime ~392754s, stime ~670s, Rss ~1816216, inblocks ~153617, outblocks ~2173484
