
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:36 -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) = 233.820479088697482   residual = 252.880655389041806
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.510880947263047   residual =  69.595165756874280
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.036513849626061   residual =  83.313738447057062
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.645550237941507   residual =  81.748137059851757
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.938254082620901   residual =  42.643025344705237
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.814228762860722   residual =  25.384408373456921
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.448150797017277   residual =   6.546571750539278
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023096953697953   residual =   0.055659587523167
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000021128776737   residual =   0.000783544059159
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003450609   residual =   0.000007261778296
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001393   residual =   0.000014954463483
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014954463483
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001208   residual =   0.000000156391787
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000022191669
 
 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 | =   0.000000022191669

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000049825


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.335           6
INPUT:                  0.050           0.126           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.340           0.404           1
RANDOM:                 0.080           0.076           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6102.070        6130.629           1
HAM (INPUT):            0.100           2.077           2
HAM (COMM):             0.000           0.671       19644
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            487.170         493.394       39258
HAM (KIN):              0.020           0.261       19629
HAM (VSC):              1.090           2.543       19628
HAM (VKB):              8.680           7.195       19628
HAM (GATHER):        2076.150        2082.661          33
HAM (DIAG):          1299.040        1304.473          15
HAM (WFN):           2236.500        2243.798       19692
RANGE:                  0.000           0.000           1
OUTPUT:                 6.010           8.309           1
CHECK_NORM:            19.190          19.215           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6127.960        6159.192
 
Application 2755951 resources: utime ~393433s, stime ~672s, Rss ~1816296, inblocks ~154015, outblocks ~2175572
