
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:33 -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 = 43328
 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: 1918.3 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) = 233.806084185097404   residual = 252.786059466888361
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.150185948173629   residual =  69.507710910858137
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.868259566785810   residual =  83.531316670298452
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.405846671895588   residual =  81.862927345141159
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.740464886213687   residual =  42.443455486192072
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.828352627859857   residual =  25.404746499939076
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.586641277187724   residual =   6.672696808462444
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023627816793225   residual =   0.051231595033273
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018240283751   residual =   0.000763694745496
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003288932   residual =   0.000007048956378
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000002217   residual =   0.000019259200030
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000019259200030
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000002018   residual =   0.000000197228117
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000022638177
 
 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 | =   0.000000022638177

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000006705


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.344           6
INPUT:                  0.070           0.131           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.408           1
RANDOM:                 0.070           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6094.570        6120.049           1
HAM (INPUT):            0.110           0.349           2
HAM (COMM):             0.000           0.665       19631
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            486.090         497.215       39232
HAM (KIN):              0.050           0.241       19616
HAM (VSC):              1.200           2.465       19615
HAM (VKB):             14.190           7.788       19615
HAM (GATHER):        2068.980        2075.206          33
HAM (DIAG):          1298.850        1303.891          15
HAM (WFN):           2231.790        2238.714       19679
RANGE:                  0.000           0.000           1
OUTPUT:                 1.160           3.377           1
CHECK_NORM:            19.150          19.199           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6115.600        6143.732
 
Application 2755938 resources: utime ~392452s, stime ~671s, Rss ~1815360, inblocks ~152882, outblocks ~2175105
