
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:40 -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 = 43409
 ng_l = 5421  ng_g = 346944  ngk_l = 679  ngk_g = 43456
 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: 2427.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.512527948533943   residual = 253.473968120929328
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.065706763426618   residual =  69.328847666346391
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.089732612587767   residual =  83.659253084666247
   ik =    1   is =  1   idiag =    4   dE(Ry) =  70.542135053603744   residual =  80.957446262724815
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.722122837758505   residual =  42.529843879878570
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.834796952623307   residual =  25.556353065498840
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.748355693207031   residual =   6.814029824305135
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023688763828523   residual =   0.050819505245636
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018045804687   residual =   0.000755013145981
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003246470   residual =   0.000006947633592
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001705   residual =   0.000016477939471
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000016477939471
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001442   residual =   0.000000169024734
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000021162008
 
 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 | =   0.000000021162008

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000051783


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.337           6
INPUT:                  0.050           0.131           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.407           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:         6099.050        6136.097           1
HAM (INPUT):            0.120           0.522           2
HAM (COMM):             0.020           0.649       19662
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            485.470         493.679       39294
HAM (KIN):              0.040           0.240       19647
HAM (VSC):              1.250           2.345       19646
HAM (VKB):              8.100           4.819       19646
HAM (GATHER):        2074.360        2084.382          33
HAM (DIAG):          1300.280        1308.650          15
HAM (WFN):           2236.190        2247.715       19710
RANGE:                  0.000           0.000           1
OUTPUT:                 5.750           8.378           1
CHECK_NORM:            19.200          19.238           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.700        6164.775
 
Application 2755967 resources: utime ~393800s, stime ~671s, Rss ~1817520, inblocks ~155576, outblocks ~2178844
