
 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) = 234.109290809313961   residual = 253.197061328482619
   ik =    1   is =  1   idiag =    2   dE(Ry) =  54.216810292411168   residual =  69.608838028403383
   ik =    1   is =  1   idiag =    3   dE(Ry) =  71.086819053031661   residual =  83.513796056781160
   ik =    1   is =  1   idiag =    4   dE(Ry) =  71.933247567534835   residual =  81.429065363145810
   ik =    1   is =  1   idiag =    5   dE(Ry) =  38.905088971976554   residual =  42.601750189611487
   ik =    1   is =  1   idiag =    6   dE(Ry) =  23.791239769313307   residual =  25.434854280825956
   ik =    1   is =  1   idiag =    7   dE(Ry) =   6.622469341424207   residual =   6.692068317523520
   ik =    1   is =  1   idiag =    8   dE(Ry) =   0.023702876447143   residual =   0.051896098096523
   ik =    1   is =  1   idiag =    9   dE(Ry) =   0.000018808021935   residual =   0.000759806812640
   ik =    1   is =  1   idiag =   10   dE(Ry) =   0.000000003198323   residual =   0.000006841596252
   ik =    1   is =  1   idiag =   11   dE(Ry) =   0.000000000001378   residual =   0.000014608792484
   ik =    1   is =  1   idiag =   12   dE(Ry) =********************   residual =********************
   ik =    1   is =  1   idiag =   13   dE(Ry) =   0.000000000000000   residual =   0.000014608792484
   ik =    1   is =  1   idiag =   14   dE(Ry) =   0.000000000001151   residual =   0.000000151715326
   ik =    1   is =  1   idiag =   15   dE(Ry) =   0.000000000000114   residual =   0.000000017971103
 
 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 | =   0.000000017971103

 Writing wavefunctions to file wfn.complex

 Checking orthonormality for ik = 1 is = 1

 Maximum deviation from orthonormality:
    max ( < nk | mk > - delta_nm ) =   0.000000000006823


                      CPU [s]        WALL [s]           #

INIT:                   0.210           0.335           6
INPUT:                  0.060           0.124           1
INPUT_AUX:              0.000           0.000           1
GEN_PW:                 0.380           0.413           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:         6102.180        6128.424           1
HAM (INPUT):            0.090           0.395           2
HAM (COMM):             0.000           0.655       19662
HAM (PLAN):             0.000           0.000           0
HAM (FFT):            493.530         496.517       39294
HAM (KIN):              0.020           0.252       19647
HAM (VSC):              0.950           2.331       19646
HAM (VKB):              2.420           4.277       19646
HAM (GATHER):        2073.630        2080.001          33
HAM (DIAG):          1302.210        1307.275          15
HAM (WFN):           2236.050        2243.230       19710
RANGE:                  0.000           0.000           1
OUTPUT:                 6.150           8.286           1
CHECK_NORM:            19.200          19.233           1
PLOT_ENER:              0.000           0.000           1
PLOT_PROJ:              0.000           0.000           1
PLOT_AMPL:              0.000           0.000           1
 
TOTAL:               6128.260        6156.980
 
Application 2755952 resources: utime ~393293s, stime ~670s, Rss ~1816724, inblocks ~154041, outblocks ~2175507
