
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:35 -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 = 43388
 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) = 234.526389576876454   residual = 253.374529060659711
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.539582969042641   residual =  69.867725130676291
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.877857098515278   residual =  83.465378267152857
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.097609751696368   residual =  81.695975689223829
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.961979084304019   residual =  42.596697344140594
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.859343287437440   residual =  25.546506290596991
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.656185712908140   residual =   6.725572866900317
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024719033926903   residual =   0.051914717883211
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018323425081   residual =   0.000741463792939
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003061118   residual =   0.000006717362203
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001222   residual =   0.000013861409129
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013861409129
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000995   residual =   0.000000141633305
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000107   residual =   0.000000022422118
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000107

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000022422118

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000040876


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.338           6
INPUT:                  0.060           0.118           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.412           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:         6101.640        6129.367           1
HAM (INPUT):            0.110           0.765           2
HAM (COMM):             0.040           0.648       19631
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            500.570         504.569       39232
HAM (KIN):              0.040           0.255       19616
HAM (VSC):              1.250           2.334       19615
HAM (VKB):              3.250           4.690       19615
HAM (GATHER):        2074.080        2080.524          33
HAM (DIAG):          1298.590        1303.803          15
HAM (WFN):           2230.330        2238.229       19679
RANGE:                  0.000           0.000           1
OUTPUT:                 6.120           8.361           1
CHECK_NORM:            19.130          19.170           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6127.610        6157.956
 
Application 2755947 resources: utime ~393349s, stime ~676s, Rss ~1817188, inblocks ~153960, outblocks ~2178001
