
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:32 -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 = 43366
 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) = 234.191252503138429   residual = 253.097427116143137
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.298644078881097   residual =  69.515340172421830
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.109752564101797   residual =  83.435229299147622
   ik =    1   is =  1   idiag =    4   dE(Ry) =  73.586021981931182   residual =  82.556422491406821
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.761463906808942   residual =  42.512138824639209
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.849194889745775   residual =  25.378147057273232
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.587003252830954   residual =   6.677302615566390
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025126572324349   residual =   0.054259757013636
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000020098973152   residual =   0.000764177398866
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003273968   residual =   0.000041022643381
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000719396   residual =   0.000020672480523
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000020672480515
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000002331   residual =   0.000000225416112
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000156   residual =   0.000000020709007
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000156

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000020709007

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000007023


                      CPU [s]        WALL [s]           #

INIT:                   0.180           0.425           6
INPUT:                  0.060           1.091           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.414           1
RANDOM:                 0.080           0.076           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6098.130        6124.201           1
HAM (INPUT):            0.120           0.307           2
HAM (COMM):             0.050           0.690       19645
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            487.710         496.479       39260
HAM (KIN):              0.020           0.240       19630
HAM (VSC):              1.240           2.434       19629
HAM (VKB):             10.580           6.897       19629
HAM (GATHER):        2073.730        2080.091          33
HAM (DIAG):          1297.020        1301.996          15
HAM (WFN):           2234.340        2241.541       19693
RANGE:                  0.000           0.000           1
OUTPUT:                 6.150           8.378           1
CHECK_NORM:            19.170          19.216           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.160        6153.908
 
Application 2755936 resources: utime ~393093s, stime ~673s, Rss ~1816272, inblocks ~153116, outblocks ~2176272
