
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:32 -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 = 43378
 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) = 234.135174872758483   residual = 253.179294274995897
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.301933631377153   residual =  69.466725276338565
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.094321312651857   residual =  83.517871712959135
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.530358843807747   residual =  81.742074860906598
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.929375783873027   residual =  42.695934428614883
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.854966150886014   residual =  25.470665126739920
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.681234012553148   residual =   6.756799539797221
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024457089660651   residual =   0.053110856836227
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019110484899   residual =   0.000758114374397
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003155279   residual =   0.000006948006706
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001364   residual =   0.000014226375395
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014226375395
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001094   residual =   0.000000147721433
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000142   residual =   0.000000024130405
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000142

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000024130405

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000012172


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.354           6
INPUT:                  0.060           0.124           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.401           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:         6100.220        6129.763           1
HAM (INPUT):            0.090           0.327           2
HAM (COMM):             0.020           0.632       19626
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            487.010         498.094       39222
HAM (KIN):              0.060           0.238       19611
HAM (VSC):              1.070           2.446       19610
HAM (VKB):             13.340           7.281       19610
HAM (GATHER):        2073.250        2080.940          33
HAM (DIAG):          1297.770        1303.251          15
HAM (WFN):           2234.290        2243.027       19674
RANGE:                  0.000           0.000           1
OUTPUT:                 6.190           8.368           1
CHECK_NORM:            19.210          19.262           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6126.320        6158.461
 
Application 2755935 resources: utime ~393376s, stime ~681s, Rss ~1816072, inblocks ~152469, outblocks ~2177593
