
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:42 -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 = 43369
 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: 1917.4 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) = 233.969800810025589   residual = 253.041483116139489
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.315146972608233   residual =  69.546113952018871
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.001191230875321   residual =  83.490074380109476
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.069838864212699   residual =  81.294666644969070
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.959448343199568   residual =  42.669986547068284
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.861299459164385   residual =  25.532649853299237
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.675460527108143   residual =   6.806477301484740
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.025103903057598   residual =   0.055107976993546
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018499144176   residual =   0.000776699800414
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003171849   residual =   0.000006903925497
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001364   residual =   0.000014505484585
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014505484585
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001116   residual =   0.000000151988166
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000020045533
 
 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 | =   0.000000020045533

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000041183


                      CPU [s]        WALL [s]           #

INIT:                   0.220           0.335           6
INPUT:                  0.060           0.131           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.340           0.407           1
RANDOM:                 0.080           0.078           1
DROP:                   0.000           0.000           1
ORTHONORM:              0.000           0.000           1
SORT:                   0.000           0.000           1
HAMILTONIAN:         6096.500        6133.323           1
HAM (INPUT):            0.110           0.442           2
HAM (COMM):             0.010           0.674       19644
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            484.300         493.134       39258
HAM (KIN):              0.050           0.244       19629
HAM (VSC):              1.440           2.367       19628
HAM (VKB):             10.990           7.395       19628
HAM (GATHER):        2071.120        2081.097          33
HAM (DIAG):          1304.010        1312.447          15
HAM (WFN):           2231.190        2242.578       19692
RANGE:                  0.000           0.000           1
OUTPUT:                 5.730           8.394           1
CHECK_NORM:            19.180          19.225           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6122.110        6162.145
 
Application 2755971 resources: utime ~393624s, stime ~668s, Rss ~1816592, inblocks ~155933, outblocks ~2176867
