
 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 = 43430
 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) = 234.520511914656140   residual = 253.404818389488184
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.366897106802810   residual =  69.577882432638120
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.979688344391036   residual =  83.367117784762456
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.920634150312992   residual =  81.875971433706141
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.928679945967659   residual =  42.642253600873140
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.842252198807984   residual =  25.535137327521237
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.819357366234968   residual =   6.949886787186918
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.036779679597863   residual =   0.064971316743853
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000023843577537   residual =   0.000834340035080
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003822649   residual =   0.000081960509523
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000804647   residual =   0.000017237993000
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000017237993000
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001549   residual =   0.000000177499100
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000022698249
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000099

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000022698249

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000029824


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.341           6
INPUT:                  0.050           0.123           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.418           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:         6098.520        6133.273           1
HAM (INPUT):            0.100           0.272           2
HAM (COMM):             0.030           0.638       19662
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            486.830         492.998       39294
HAM (KIN):              0.030           0.248       19647
HAM (VSC):              1.050           2.416       19646
HAM (VKB):              5.910           4.718       19646
HAM (GATHER):        2074.810        2084.024          33
HAM (DIAG):          1301.250        1309.300          15
HAM (WFN):           2235.230        2245.633       19710
RANGE:                  0.000           0.000           1
OUTPUT:                 5.630           8.463           1
CHECK_NORM:            19.200          19.280           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.070        6162.067
 
Application 2755964 resources: utime ~393643s, stime ~669s, Rss ~1816916, inblocks ~156097, outblocks ~2180224
