
 BerkeleyGW trunk revision 7012
 BSE/Kernel code, Complex version, run on 26-Apr-2016 at 16:42:50 -0700

                                                                 ..o.          
                                                                .oxxo.         
                                                               .oxxxxo...      
                                                               oxxxxxxo.       
                                                              .oxxxxxxx.       
                                                              .ooooooxxo..     
                                                              .oooooooxo..     
                                                              .oooooxxo...     
                                                       .........oxooo......    
                                                 ............................  
                                             ................................. 
                                          .................................... 
           .          ..oo. ....  .................................oooxxxxxxxo.
     .............oxxxx@ox@@@x@x.....................o...........ooooooooooxx. 
    .o.........oox@x.oo........xxx@@............ooxxxxo..........ooooxxxxxoxo  
    .x........x@xxo...............o@xxo........oxxx@@@xoooooooooooooooxxxo...  
    .o......ox@@o..................oox@o.....ooxxx@xoooxxxxxxxoooooooooooo.... 
    o..ooooo@@xoooo....ooo...........x@o.....ooxxxxo   .oxxxxxxxxxxooooooo.... 
    . .oooo@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@....ooooox.     .oxx@@@@@xxoo........ 
      .ooooxxxxxxxooooooxooooooooooooooxo...oooooxx.        ..ox@xxxoo.........
      .ooooooxxxx@xoooooooooooooxxoooooooooooxxxxx.            .oxxooooooooxxo.
     .oooooxxxxx@@@xxxxxxxxxxxxxxxxxxxxxxxxoxxxxo.                .oxxxxxxxxo. 
   ....oooxxxxx@@@xo..oxxx@@@@@@xxxxoxxoooooooxx.                  .oxxxoo..   
  .....ooxxxx@@xo.       ........    .ooooooooxxo                              
  ..oooxxxx@@@o                       .oooooooxoo.                             
  ....oxooxxxxx.                       .ooo..oooo.                             
  .....o.ooxxxxxo.                     .oooooooxo.                             
 ......ooooxxxxxxo.                     .ooooooxoo..                           
........ooxxxxxxxo..                     .o....oxoo...                         
.......ooooxxxxxxxo.                     ........oooo.                         
.ooooooo..ooxxxxoooo.                    .........ooo...                       
..oxo...ooooxxxoooo..                    .ooo......oooo...                     
  .ooooo....o.                            .oxxxoo....ooo....                   
    .oooooo...                              ...ooooo...ooo..                   
       ...                                     .oo.......                      
                                               ....ooo...                      
                      __              __                                       
 ______              [  |            [  |                 ._____  _          _ 
|_   _ \              | |  _          | |                /  ___ \| |        | |
  | |_) | .---.  _. _.| | / |  .---.  | | .---.  _    _ / /    \_|\ \  /\  / / 
  |  __'./ /__\\[ /`\_| '' <  / /__\\ | |/ /__\\| \  | | |   _____ \ \/  \/ /  
 _| |__| | \__. | |   | |`\ \ | \___. | || \___. \ \/ / \ \.___| |  \  /\  /   
|_______/ \.__./[_]  [__|  \_] \.__./[___]\.__./  \  /   \.____./    \/  \/    
                                                  / /                          
                                                 /_/                           
--------------------------------------------------------------------------------
 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 32 MPI task(s)
 Using OpenMP. Number of threads per MPI task: 1

 Compilation flags:
 - Compiler: INTEL
 - Para. flags: MPI, OMP
 - Math  flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5
 - Debug flags: 

 Calculating the kernel only for (v,c)->(v',c') transitions.
 
 Running with Semiconductor Screening

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Wire

 Highest occupied band (coarse grid) = 64
 Valence max    (coarse grid) = -3.075492 eV
 Conduction min (coarse grid) = -2.493105 eV
 Middle energy  (coarse grid) = -2.784299 eV
 Fermi  energy  (coarse grid) = -2.784299 eV

 No symmetries used in the coarse grid sampling

 Parallelizing over (k)^2
 We will not reuse wavefunction FFTs.
 Using pools:  nproc = 32  npool = 4  nown = 2  npown = 1                       
                                                  
 Memory available: 3916.8 MB per PE
 Memory required for execution: 84.7 MB per PE
 Extra memory required for vcoul: 64.4 MB per PE
         800  elements per PE
          27  wavefunctions stored per PE
       30782  G-vectors per wavefunction
 Crystal wavefunctions read from file WFN_co.
 Number of k-points in WFN_co: 8
 Number of k-points in the full BZ of WFN_co: 8

 Calculation paremeters:
 - This is a Bethe-Salpeter-equation calculation.
 - Cutoff of the bare Coulomb interaction (Ry): 30.00
 - Cutoff of the screened Coulomb interaction (Ry): 6.00
 - Number of G-vectors up to the bare int. cutoff: 30631
 - Number of G-vectors up to the screened int. cutoff: 2695
 - Number of valence bands: 4
 - Number of conduction bands: 5
 - Number of spins: 1
 
 Epsilon matrix for q->0 read from eps0mat.h5:
 - Number of q-points: 1
 - Dielectric cutoff (Ry): 6.00

 Epsilon matrix for q/=0 read from epsmat.h5:
 - Number of q-points: 7
 - Dielectric cutoff (Ry): 6.00

 Calculating Coulomb potential.
 Note: for G=0: setting q0 =  0.000000  0.000000  0.001000
 
 Started calculation of matrix elements with 2 block(s) at 16:42:54.
 [ 16:42:54 |   0% ] block 1 / 2.
 [ 16:42:59 |  50% ] block 2 / 2.
 Finished calculation of matrix elements at 16:43:05.
 Elapsed time: 12 s.
 
 Expected size of the BSE matrices:
   bsemat.h5:           1.723 MB
 
 
 Frobenius norm of the matrices per spin:
 - Head :  1.938001201004E+0001
 - Wing :  7.357058623709E+0002
 - Body :  1.510664049652E+0003
 - X    :  5.169759866878E+0002
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.150           0.773          1
                 (PE 0)        0.150           0.789
                 (max.)        0.750           0.789
 EPSCOPY:        (min.)        0.290           1.676          1
                 (PE 0)        0.290           1.676
                 (max.)        1.630           1.692
 GENWF:          (min.)        0.100           0.117          2
                 (PE 0)        0.100           0.117
                 (max.)        0.200           0.196
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)       11.420          11.516          2
                 (PE 0)       11.480          11.647
                 (max.)       11.530          11.647
 FULLBZ:         (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.001
 BSEWRITE:       (min.)        0.040           0.202          1
                 (PE 0)        0.040           0.227
                 (max.)        0.270           0.300
 MTXEL Setup:    (min.)        0.010           0.020          4
                 (PE 0)        0.080           0.083
                 (max.)        0.090           0.090
 MTXEL Vcoul:    (min.)       -0.000           0.000          4
                 (PE 0)        0.000           0.003
                 (max.)        0.010           0.003
 MTXEL W:        (min.)        0.010           0.028       5407
                 (PE 0)        0.040           0.031
                 (max.)        0.100           0.063
 MTXEL W-Sum:    (min.)        0.410           0.499       5409
                 (PE 0)        0.410           0.526
                 (max.)        0.700           0.727
 MTXEL FFT Dir:  (min.)        4.260           4.286          2
                 (PE 0)        4.370           4.409
                 (max.)        4.430           4.433
 MTXEL High G:   (min.)        0.010           0.016          2
                 (PE 0)        0.030           0.017
                 (max.)        0.040           0.031
 MTXEL FFT X:    (min.)        4.130           4.142          2
                 (PE 0)        4.260           4.277
                 (max.)        4.300           4.300
 MTXEL BSEX:     (min.)        0.010           0.018          2
                 (PE 0)        0.040           0.023
                 (max.)        0.040           0.024
 MTXEL INDEX:    (min.)       -0.000           0.005          2
                 (PE 0)        0.020           0.006
                 (max.)        0.020           0.008
 MTXEL EPSHEAD:  (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSREAD:  (min.)        0.010           0.050       5604
                 (PE 0)        0.090           0.058
                 (max.)        0.100           0.086
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.010           0.037          2
                 (PE 0)        0.040           0.049
                 (max.)        0.040           0.049
 MTXEL COMM:     (min.)        1.830           1.911         64
                 (PE 0)        2.120           2.163
                 (max.)        2.240           2.236
 BSEWRITE COMM:  (min.)        0.000           0.105          1
                 (PE 0)        0.000           0.130
                 (max.)        0.200           0.203
 BSEWRITE I/O:   (min.)        0.040           0.097          1
                 (PE 0)        0.040           0.097
                 (max.)        0.090           0.097
 MTXEL FFT CC:   (min.)        2.590           2.608          2
                 (PE 0)        2.660           2.682
                 (max.)        2.680           2.687
 MTXEL FFT VV:   (min.)        1.670           1.678          2
                 (PE 0)        1.710           1.727
                 (max.)        1.750           1.746
 MTXEL FIND:     (min.)       -0.000           0.001          2
                 (PE 0)       -0.000           0.002
                 (max.)        0.010           0.004
 MTXEL ALLOC:    (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL FFTBOX:   (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.001
 MTXEL FFT VC:   (min.)        4.130           4.142          2
                 (PE 0)        4.260           4.277
                 (max.)        4.300           4.300
 
 TOTAL:          (min.)       12.710          15.174
                 (PE 0)       12.710          15.174
                 (max.)       14.880          15.175
 
