
 BerkeleyGW trunk revision 6943
 BSE/Kernel code, Complex version, run on 05-Apr-2016 at 13:24:09 -0700

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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)
--------------------------------------------------------------------------------

 Running MPI version (parallel)
 Running with 2 MPI task(s)

 Compilation flags:
 - Compiler: GNU
 - Para. flags: MPI
 - Math  flags: USESCALAPACK, USEFFTW3
 - Debug flags: 

 Calculating the kernel only for (v,c)->(v',c') transitions.

 Running with Semiconductor Screening

 We are communicating via MPI

 We are using no truncation

 Highest occupied band (coarse grid) = 4
 Valence max    (coarse grid) = 5.551619 eV
 Conduction min (coarse grid) = 6.066319 eV
 Middle energy  (coarse grid) = 5.808969 eV
 Fermi  energy  (coarse grid) = 5.808969 eV

 Using symmetries to expand the coarse grid sampling

 Parallelizing over (k)^2
 We will not reuse wavefunction FFTs.
 Using pools:  nproc = 2  npool = 1  nown = 8  npown = 4                                                                         
 Memory available: 219.6 MB per PE
 Memory required for execution: 1.6 MB per PE
 Extra memory required for vcoul: 0.0 MB per PE
        8192  elements per PE
          24  wavefunctions stored per PE
         169  G-vectors per wavefunction
 Crystal wavefunctions read from unit WFN_co

 nrk = 3

 nfk = 8  ksz =   0.289573

 Bethe-Salpeter Calculation

 Cutoff of the bare Coulomb interaction (Ry): 10.00
 Cutoff of the screened Coulomb interaction (Ry): 10.00
 Number of G-vectors up to the bare int. cutoff: 169
 Number of G-vectors up to the screened int. cutoff: 169
 Number of valence bands: 4
 Number of conduction bands: 4
 Number of spins: 1


 Epsilon matrix for q->0 read from eps0mat
 nrq0 = 1  gmax =    10.000000

 Head of epsilon inverse :  (  4.4505165079404711E-002, -9.9018151534027710E-019)


 Epsilon matrix for q/=0 read from epsmat
 nrq = 2  gmax =    10.000000
 nfq = 8  qsz =   0.289573


 Calculating Vcoul

 For G=0: setting q0 =  0.001000  0.000000  0.000000


 Started calculation of matrix elements with 32 block(s) at 13:24:09.
 [ 13:24:09 |   0% ] block  1 / 32.

WARNING: at least one vector from the epsilon G-space could not be mapped to 
 the WFN G-space. This means that either:
 (1) The WFN cutoff is too small (most likely and dangerous); or
 (2) The cutoff of the dielectric matrix is simply huge.
 Consider using the gsphere.py utility to figure out the cause of this warning.

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 Finished calculation of matrix elements at 13:24:10.
 Elapsed time: 0 s.

 Expected size of the BSE matrices:
   bsexmat:           0.282 MB
   bsedmat:           0.847 MB


 Started writing out BSE matrices with 512 records(s) at 13:24:10.
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 Finished writing out BSE matrices at 13:24:10.
 Elapsed time: 0 s.


 Frobenius norm of the matrices per spin:
 - Head :  1.818053600581E+0001
 - Wing :  2.865881688378E+0000
 - Body :  2.339626528941E+0001
 - X    :  2.455418984544E+0001


                            CPU (s)        WALL (s)          #

 INPUT:          (min.)        0.002           0.005          1
                 (PE 0)        0.002           0.005
                 (max.)        0.002           0.005
 EPSCOPY:        (min.)        0.004           0.004          1
                 (PE 0)        0.004           0.004
                 (max.)        0.004           0.004
 GENWF:          (min.)        0.006           0.004         32
                 (PE 0)        0.006           0.010
                 (max.)        0.007           0.010
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)        0.351           0.349         32
                 (PE 0)        0.351           0.349
                 (max.)        0.351           0.354
 FULLBZ:         (min.)        0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 BSEWRITE:       (min.)        0.007           0.006          1
                 (PE 0)        0.007           0.006
                 (max.)        0.007           0.007
 MTXEL Setup:    (min.)        0.000           0.001         64
                 (PE 0)        0.000           0.001
                 (max.)        0.013           0.013
 MTXEL Vcoul:    (min.)        0.000           0.000         64
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL W:        (min.)        0.006           0.003       4720
                 (PE 0)        0.006           0.008
                 (max.)        0.007           0.008
 MTXEL W-Sum:    (min.)        0.023           0.021       4752
                 (PE 0)        0.023           0.021
                 (max.)        0.023           0.024
 MTXEL FFT Dir:  (min.)        0.132           0.131         32
                 (PE 0)        0.146           0.147
                 (max.)        0.146           0.147
 MTXEL High G:   (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.001
 MTXEL FFT X:    (min.)        0.128           0.126         32
                 (PE 0)        0.142           0.139
                 (max.)        0.142           0.139
 MTXEL BSEX:     (min.)        0.001           0.002         32
                 (PE 0)        0.001           0.002
                 (max.)        0.001           0.005
 MTXEL INDEX:    (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.001
                 (max.)        0.000           0.001
 MTXEL EPSHEAD:  (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSREAD:  (min.)        0.005           0.005       5408
                 (PE 0)        0.005           0.005
                 (max.)        0.005           0.010
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.002           0.001         32
                 (PE 0)        0.002           0.001
                 (max.)        0.002           0.004
 MTXEL COMM:     (min.)        0.014           0.012         64
                 (PE 0)        0.014           0.012
                 (max.)        0.028           0.024
 BSEWRITE COMM:  (min.)        0.001           0.000        512
                 (PE 0)        0.001           0.000
                 (max.)        0.004           0.004
 BSEWRITE I/O:   (min.)        0.000           0.000        512
                 (PE 0)        0.002           0.003
                 (max.)        0.002           0.003
 MTXEL FFT CC:   (min.)        0.068           0.068         32
                 (PE 0)        0.075           0.076
                 (max.)        0.075           0.076
 MTXEL FFT VV:   (min.)        0.064           0.063         32
                 (PE 0)        0.071           0.071
                 (max.)        0.071           0.071
 MTXEL FIND:     (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL ALLOC:    (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL FFTBOX:   (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL FFT VC:   (min.)        0.128           0.126         32
                 (PE 0)        0.142           0.139
                 (max.)        0.142           0.139

 TOTAL:          (min.)        0.371           0.375
                 (PE 0)        0.371           0.375
                 (max.)        0.371           0.375

