
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:39 -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 = 43413
 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) = 234.174947012550547   residual = 253.335236988497087
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.539240291993735   residual =  69.593968121624684
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.116239577937932   residual =  83.504471178755423
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.799752300959170   residual =  81.826642737443933
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.884865719042011   residual =  42.678953852652278
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.816664113349567   residual =  25.637375580404225
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.613905947673373   residual =   6.692045221981985
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.035473466101909   residual =   0.072565375958596
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000027280433812   residual =   0.000875548555068
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000004218037   residual =   0.000007797964377
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000002984   residual =   0.000022511965372
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000022511965372
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000002643   residual =   0.000000223899157
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000016686631
 
 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 | =   0.000000016686631

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000009047


                      CPU [s]        WALL [s]           #

INIT:                   0.190           0.528           6
INPUT:                  0.060           0.125           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.320           0.389           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:         6116.010        6153.318           1
HAM (INPUT):            0.110           0.280           2
HAM (COMM):             0.010           0.626       19689
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            497.500         501.422       39348
HAM (KIN):              0.040           0.237       19674
HAM (VSC):              1.260           2.619       19673
HAM (VKB):              5.200           6.148       19673
HAM (GATHER):        2076.510        2086.743          33
HAM (DIAG):          1303.400        1311.887          15
HAM (WFN):           2238.730        2250.231       19737
RANGE:                  0.000           0.000           1
OUTPUT:                 5.720           8.362           1
CHECK_NORM:            19.210          19.272           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6141.590        6182.162
 
Application 2755962 resources: utime ~394917s, stime ~668s, Rss ~1816748, inblocks ~156304, outblocks ~2178994
