
 BerkeleyGW  trunk  revision 5439

 SAPO  Complex version  Run on  26-Jun-2013  at  22:59:31 -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 = 43420
 ng_l = 5421  ng_g = 346944  ngk_l = 679  ngk_g = 43456
 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: 1918.1 MB per MPI task, 16 MPI tasks per node
 Memory required for execution: 2427.6 MB per MPI task

   ik =    1   is =  1   idiag =    1   dE(Ry) = 234.950830053169398   residual = 253.865169219598243
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.523340777803412   residual =  69.695456954300155
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.093159676221916   residual =  83.422476971976764
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.260519921287298   residual =  81.523928114013216
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.827056777847460   residual =  42.663094994335772
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.850126295801545   residual =  25.542824376935382
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.872040764293416   residual =   6.920194345038332
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.026002003054756   residual =   0.048878471780581
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000017132364121   residual =   0.000703246994228
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000002692822   residual =   0.000012015501255
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000247290   residual =   0.000052408751398
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000052408751397
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000015099   residual =   0.000000577928270
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000121   residual =   0.000000043596135
 
 Maximum number of iterations:
        15  of     100

 Maximum change in eigenvalues (Ry):
    max | delta E_nk | =   0.000000000000121

 Maximum norm of residual vectors (Ry):
    max | R_nk | =   0.000000043596135

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000015794


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.351           6
INPUT:                  0.070           0.130           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.350           0.400           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:         6098.390        6124.433           1
HAM (INPUT):            0.110           0.585           2
HAM (COMM):             0.050           0.642       19578
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            489.080         495.487       39126
HAM (KIN):              0.020           0.263       19563
HAM (VSC):              0.930           2.294       19562
HAM (VKB):              5.790           4.231       19562
HAM (GATHER):        2074.300        2080.449          33
HAM (DIAG):          1298.140        1303.420          15
HAM (WFN):           2236.620        2243.568       19626
RANGE:                  0.000           0.000           1
OUTPUT:                 6.100           9.262           1
CHECK_NORM:            19.240          19.293           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6124.440        6154.099
 
Application 2755933 resources: utime ~393111s, stime ~671s, Rss ~1816824, inblocks ~152679, outblocks ~2178937
