
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:33 -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 = 43354
 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: 1918.3 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) = 234.039967440431781   residual = 252.977844177844162
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.324417103648528   residual =  69.478755047645919
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.055133390734653   residual =  83.529868417644920
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.705655959208428   residual =  81.313410428274082
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.857282132647029   residual =  42.400343500100490
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.856641848766586   residual =  25.563113694834289
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.631032105547121   residual =   6.709692698615515
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025413958277928   residual =   0.054393296612839
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000020652260886   residual =   0.000761793542142
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003380848   residual =   0.000010776200802
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000089926   residual =   0.000051372122060
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000051372122060
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000014481   residual =   0.000000554451387
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000099   residual =   0.000000018980527
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000099

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000018980527

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000010598


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.329           6
INPUT:                  0.070           0.142           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.423           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:         6116.810        6142.631           1
HAM (INPUT):            0.110           0.321           2
HAM (COMM):             0.000           0.635       19677
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            494.360         501.013       39324
HAM (KIN):              0.040           0.257       19662
HAM (VSC):              1.120           2.508       19661
HAM (VKB):              9.260           7.238       19661
HAM (GATHER):        2077.180        2083.408          33
HAM (DIAG):          1303.710        1308.784          15
HAM (WFN):           2237.740        2244.931       19725
RANGE:                  0.000           0.000           1
OUTPUT:                 6.210           8.341           1
CHECK_NORM:            19.180          19.233           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6142.940        6171.286
 
Application 2755939 resources: utime ~394226s, stime ~672s, Rss ~1816364, inblocks ~152705, outblocks ~2176677
