
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:41 -0400

--------------------------------------------------------------------------------
 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)
--------------------------------------------------------------------------------

 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 = 43368
 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: 1917.8 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) = 234.334773022581231   residual = 253.344797841625564
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.117346018643900   residual =  69.458607082004207
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.256714705366903   residual =  83.600213755258594
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.066118067301971   residual =  81.373646566763369
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.775213743199885   residual =  42.384450245480274
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.868545731902401   residual =  25.510597800499159
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.712868778951901   residual =   6.794112751742447
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024583190063451   residual =   0.056257635361584
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000019511287718   residual =   0.000766319066309
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003227257   residual =   0.000006847995690
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001918   residual =   0.000017889686553
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000017889686553
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001705   residual =   0.000000182062625
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000107   residual =   0.000000017780019
 
 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 | =   0.000000017780019

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000029981


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.348           6
INPUT:                  0.060           0.125           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.428           1
RANDOM:                 0.070           0.078           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6104.590        6138.757           1
HAM (INPUT):            0.120           0.248           2
HAM (COMM):             0.030           0.636       19687
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            490.650         498.167       39344
HAM (KIN):              0.020           0.245       19672
HAM (VSC):              1.290           2.395       19671
HAM (VKB):             10.160           7.911       19671
HAM (GATHER):        2071.230        2080.012          33
HAM (DIAG):          1304.720        1312.818          15
HAM (WFN):           2233.130        2243.172       19735
RANGE:                  0.000           0.000           1
OUTPUT:                 5.710           8.505           1
CHECK_NORM:            19.110          19.176           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6130.120        6167.481
 
Application 2755968 resources: utime ~393979s, stime ~668s, Rss ~1816600, inblocks ~156586, outblocks ~2176769
