
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:43 -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 = 43359
 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) = 233.955157579597824   residual = 253.074621574337414
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.271944179384889   residual =  69.483410085331272
   ik =    1   is =  1   idiag =    3   dE(Ry) =  70.843888002480867   residual =  83.410979441335300
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.280961615934203   residual =  81.301532471779140
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.886105837035572   residual =  42.450803060118929
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.877725047055861   residual =  25.497773844402904
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.568758701507818   residual =   6.642030819873506
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023148986637158   residual =   0.055560513711326
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000020926002691   residual =   0.000782257822122
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003467861   residual =   0.000007236762364
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001251   residual =   0.000013231395978
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000013231395978
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000000909   residual =   0.000000138292398
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000025147946
 
 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 | =   0.000000025147946

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000064892


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.446           6
INPUT:                  0.050           0.127           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.360           0.427           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:         6089.040        6129.571           1
HAM (INPUT):            0.100           0.372           2
HAM (COMM):             0.010           0.675       19617
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.550         499.059       39204
HAM (KIN):              0.040           0.247       19602
HAM (VSC):              1.000           2.511       19601
HAM (VKB):              7.350           6.805       19601
HAM (GATHER):        2065.640        2077.255          33
HAM (DIAG):          1303.030        1311.827          15
HAM (WFN):           2225.040        2237.803       19665
RANGE:                  0.000           0.000           1
OUTPUT:                 5.740           8.507           1
CHECK_NORM:            19.120          19.178           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6114.590        6158.495
 
Application 2755975 resources: utime ~393404s, stime ~672s, Rss ~1817236, inblocks ~156837, outblocks ~2176832
