
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:43 -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 = 43342
 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) = 234.067278619589985   residual = 253.019152986578007
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.078679308791664   residual =  69.554642921809318
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.816876978297728   residual =  83.386519452182426
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.275096491565677   residual =  81.282964480585974
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.778663048351703   residual =  42.591706381933321
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.869377370451232   residual =  25.503469926728791
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.510818845299184   residual =   6.596004351940506
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024979825571066   residual =   0.059595409927904
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000021349362640   residual =   0.000797682749581
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003449784   residual =   0.000007084494181
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001982   residual =   0.000018075930648
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000018075930648
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001776   residual =   0.000000192805640
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000017076638
 
 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 | =   0.000000017076638

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000033734


                      CPU [s]        WALL [s]           #

INIT:                   0.190           0.579           6
INPUT:                  0.060           0.114           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.434           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:         6098.530        6136.439           1
HAM (INPUT):            0.100           0.587           2
HAM (COMM):             0.020           0.688       19692
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            486.890         496.551       39354
HAM (KIN):              0.100           0.273       19677
HAM (VSC):              1.360           2.400       19676
HAM (VKB):             10.980           6.593       19676
HAM (GATHER):        2072.760        2083.170          33
HAM (DIAG):          1300.500        1308.941          15
HAM (WFN):           2232.570        2244.499       19740
RANGE:                  0.000           0.000           1
OUTPUT:                 5.750           8.527           1
CHECK_NORM:            19.140          19.225           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.130        6165.781
 
Application 2755974 resources: utime ~393848s, stime ~675s, Rss ~1816076, inblocks ~156012, outblocks ~2175468
