
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:41 -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 = 43333
 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) = 234.103382549784357   residual = 253.008454911415896
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.252841720397527   residual =  69.657125294912461
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.057786712398098   residual =  83.589472562696514
   ik =    1   is =  1   idiag =    4   dE(Ry) =  72.259082950251937   residual =  81.746899687697734
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.805850463182409   residual =  42.615958349166625
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.837174289452648   residual =  25.423064511873619
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.643842192452183   residual =   6.774503273022914
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.024510074108485   residual =   0.055194592869079
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000020744794455   residual =   0.000822210854469
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003684463   residual =   0.000007283334399
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001634   residual =   0.000015942416790
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000015942416790
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001336   residual =   0.000000161786259
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000128   residual =   0.000000016556207
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000128

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000016556207

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000041032


                      CPU [s]        WALL [s]           #

INIT:                   0.200           0.346           6
INPUT:                  0.070           0.126           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.370           0.413           1
RANDOM:                 0.070           0.077           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6103.570        6139.992           1
HAM (INPUT):            0.110           0.806           2
HAM (COMM):             0.010           0.645       19702
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            488.810         497.649       39374
HAM (KIN):              0.030           0.252       19687
HAM (VSC):              1.390           2.473       19686
HAM (VKB):             11.520           7.879       19686
HAM (GATHER):        2071.980        2081.394          33
HAM (DIAG):          1304.000        1312.330          15
HAM (WFN):           2232.390        2243.399       19750
RANGE:                  0.000           0.000           1
OUTPUT:                 5.750           8.358           1
CHECK_NORM:            19.170          19.235           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6129.200        6168.655
 
Application 2755970 resources: utime ~394039s, stime ~669s, Rss ~1816496, inblocks ~155412, outblocks ~2175230
