
 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 = 43344
 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) = 233.975662422794443   residual = 252.988293969258564
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.290252697107746   residual =  69.618171674690586
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.027548090610111   residual =  83.667844386738452
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.644951522431924   residual =  82.043006559064068
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.764006536358139   residual =  42.435005174409099
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.811503656308759   residual =  25.463923168592366
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.486987485965955   residual =   6.595124118416681
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023706717222619   residual =   0.052802259940127
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019203930677   residual =   0.000766850999193
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003242405   residual =   0.000007042457258
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001606   residual =   0.000015867116061
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000015867116061
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001364   residual =   0.000000167043444
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000107   residual =   0.000000016126338
 
 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 | =   0.000000016126338

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000034059


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.345           6
INPUT:                  0.050           0.517           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.396           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:         6100.910        6127.117           1
HAM (INPUT):            0.120           0.684           2
HAM (COMM):             0.040           0.629       19679
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            488.280         497.360       39328
HAM (KIN):              0.090           0.260       19664
HAM (VSC):              1.180           2.396       19663
HAM (VKB):             10.660           6.753       19663
HAM (GATHER):        2073.960        2080.173          33
HAM (DIAG):          1299.340        1304.460          15
HAM (WFN):           2233.970        2240.906       19727
RANGE:                  0.000           0.000           1
OUTPUT:                 6.130           8.369           1
CHECK_NORM:            19.090          19.139           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6126.820        6156.073
 
Application 2755949 resources: utime ~393222s, stime ~679s, Rss ~1816148, inblocks ~153771, outblocks ~2175528
