
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:37 -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 = 43346
 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) = 234.095254149967786   residual = 253.068947909704605
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.396971539166202   residual =  69.542559404236954
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.863944537235966   residual =  83.332272716900064
   ik =    1   is =  1   idiag =    4   dE(Ry) =  70.709647857797876   residual =  81.130297268851564
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.874789099453082   residual =  42.752455788312062
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.788830083888442   residual =  25.421618067829353
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.597405761822174   residual =   6.677223657665023
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023872242903136   residual =   0.049863443109632
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000017284941876   residual =   0.000733844076844
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000002953968   residual =   0.000006817987874
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001236   residual =   0.000013846543691
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013846543691
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001066   residual =   0.000000144359183
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000025520491
 
 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 | =   0.000000025520491

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000008488


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.341           6
INPUT:                  0.060           0.116           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.390           0.417           1
RANDOM:                 0.080           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6120.010        6145.390           1
HAM (INPUT):            0.110           0.325           2
HAM (COMM):             0.020           0.630       19615
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            498.870         503.780       39200
HAM (KIN):              0.020           0.268       19600
HAM (VSC):              1.190           2.407       19599
HAM (VKB):              5.660           5.859       19599
HAM (GATHER):        2076.100        2082.160          33
HAM (DIAG):          1307.410        1312.433          15
HAM (WFN):           2237.310        2244.016       19663
RANGE:                  0.000           0.000           1
OUTPUT:                 6.100           8.281           1
CHECK_NORM:            19.160          19.217           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6146.010        6173.938
 
Application 2755954 resources: utime ~394361s, stime ~687s, Rss ~1816576, inblocks ~155518, outblocks ~2176033
