
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:44 -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 = 43359
 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) = 233.904993067009684   residual = 252.891281497365156
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.367254987025916   residual =  69.559974221979161
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.913652639187518   residual =  83.427022479972464
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.544147201747933   residual =  81.375398241140374
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.864505318864389   residual =  42.580842336497433
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.853911869948021   residual =  25.527696244217541
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.574832096772454   residual =   6.636868396722849
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024548752415430   residual =   0.055802979836491
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000021445323739   residual =   0.000801981159674
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003573462   residual =   0.000007288260178
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001478   residual =   0.000015238575628
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000015238575628
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001265   residual =   0.000000156408743
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000018885301
 
 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 | =   0.000000018885301

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000033180


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.382           6
INPUT:                  0.060           0.145           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.429           1
RANDOM:                 0.080           0.078           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6105.940        6137.837           1
HAM (INPUT):            0.110           0.505           2
HAM (COMM):             0.020           0.680       19655
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            491.060         496.911       39280
HAM (KIN):              0.030           0.227       19640
HAM (VSC):              1.340           2.438       19639
HAM (VKB):              7.630           6.796       19639
HAM (GATHER):        2072.530        2080.638          33
HAM (DIAG):          1306.410        1314.196          15
HAM (WFN):           2233.610        2242.496       19703
RANGE:                  0.000           0.000           1
OUTPUT:                 5.700           8.406           1
CHECK_NORM:            19.180          19.220           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6131.520        6166.801
 
Application 2755976 resources: utime ~393921s, stime ~673s, Rss ~1816952, inblocks ~155192, outblocks ~2176350
