
 BerkeleyGW branch 1.2.x revision 7090
 BSE/Kernel code, Complex version, run on 04-Nov-2016 at 14:20:24 -0700

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--------------------------------------------------------------------------------
 Please cite the following papers when using results from BerkeleyGW:

 F. H. da Jornada, J. Deslippe, D. Vigil-Fowler, J. I. Mustafa, T. Rangel,
 F. Bruneval, F. Liu, D. Y. Qiu, D. A. Strubbe, G. Samsonidze, J. Lischner,
 C. Yang, J. B. Neaton, and S. G. Louie, In preparation. (2016)

 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, HDF5
 - Debug flags: 

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

 Running with verbosity level 1 (default).

 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: 1030.0 MB per PE
 Memory required for execution: 1.2 MB per PE
 Extra memory required for vcoul: .0 MB per PE
        8192  elements per PE
          24  wavefunctions stored per PE
         169  G-vectors per wavefunction

 Crystal wavefunctions read from file WFN_co:
 - Number of k-points in WFN_co: 3
 - Number of k-points in the full BZ of WFN_co: 8

 Calculation parameters:
 - This is a Bethe-Salpeter-equation 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.h5:
 - Number of q-points: 1
 - Dielectric cutoff (Ry): 10.00

 Epsilon matrix for q/=0 read from epsmat.h5:
 - Number of q-points: 2
 - Dielectric cutoff (Ry): 10.00

 Calculating Coulomb potential.
 Note: for G=0: setting q0 =  0.001000  0.000000  0.000000

 Started calculation of matrix elements with 32 block(s) at 14:20:24.
 [ 14:20:24 |   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.

 [ 14:20:24 |   6% ] block  3 / 32, remaining: 1 s.
 [ 14:20:24 |   9% ] block  4 / 32, remaining: 0 s.
 [ 14:20:24 |  19% ] block  7 / 32, remaining: 0 s.
 [ 14:20:24 |  28% ] block 10 / 32, remaining: 0 s.
 [ 14:20:24 |  38% ] block 13 / 32, remaining: 0 s.
 [ 14:20:24 |  50% ] block 17 / 32, remaining: 0 s.
 [ 14:20:24 |  59% ] block 20 / 32, remaining: 0 s.
 [ 14:20:24 |  69% ] block 23 / 32, remaining: 0 s.
 [ 14:20:24 |  78% ] block 26 / 32, remaining: 0 s.
 [ 14:20:24 |  88% ] block 29 / 32, remaining: 0 s.
 Finished calculation of matrix elements at 14:20:24.
 Elapsed time: 0 s.

 Expected size of the BSE matrices:
   bsemat.h5: 1.129 MB


 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.)        0.003           0.008          1
                 (PE 0)        0.003           0.008
                 (max.)        0.003           0.008
 EPSCOPY:        (min.)        0.030           0.030          1
                 (PE 0)        0.030           0.030
                 (max.)        0.030           0.030
 GENWF:          (min.)        0.007           0.010         32
                 (PE 0)        0.007           0.010
                 (max.)        0.008           0.010
 EXCWF:          (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL:          (min.)        0.415           0.417         32
                 (PE 0)        0.416           0.417
                 (max.)        0.416           0.417
 FULLBZ:         (min.)        0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 BSEWRITE:       (min.)        0.010           0.011          1
                 (PE 0)        0.010           0.011
                 (max.)        0.011           0.011
 MTXEL Setup:    (min.)        0.000           0.001         64
                 (PE 0)        0.000           0.001
                 (max.)        0.016           0.018
 MTXEL Vcoul:    (min.)        0.000           0.000         64
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL W:        (min.)        0.007           0.006       4720
                 (PE 0)        0.007           0.006
                 (max.)        0.007           0.009
 MTXEL W-Sum:    (min.)        0.028           0.017       4752
                 (PE 0)        0.028           0.024
                 (max.)        0.028           0.024
 MTXEL FFT Dir:  (min.)        0.148           0.148         32
                 (PE 0)        0.172           0.170
                 (max.)        0.172           0.170
 MTXEL High G:   (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL FFT X:    (min.)        0.146           0.147         32
                 (PE 0)        0.161           0.160
                 (max.)        0.161           0.160
 MTXEL BSEX:     (min.)        0.002           0.003         32
                 (PE 0)        0.003           0.005
                 (max.)        0.003           0.005
 MTXEL INDEX:    (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSHEAD:  (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL EPSREAD:  (min.)        0.006           0.006       5408
                 (PE 0)        0.006           0.006
                 (max.)        0.006           0.007
 MTXEL EPSOPEN:  (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL G SUM:    (min.)        0.004           0.002         32
                 (PE 0)        0.004           0.002
                 (max.)        0.004           0.005
 MTXEL COMM:     (min.)        0.022           0.031         64
                 (PE 0)        0.022           0.031
                 (max.)        0.042           0.052
 BSEWRITE COMM:  (min.)        0.006           0.007          1
                 (PE 0)        0.006           0.007
                 (max.)        0.007           0.007
 BSEWRITE I/O:   (min.)        0.004           0.003          1
                 (PE 0)        0.004           0.003
                 (max.)        0.004           0.003
 MTXEL FFT CC:   (min.)        0.075           0.075         32
                 (PE 0)        0.088           0.087
                 (max.)        0.088           0.087
 MTXEL FFT VV:   (min.)        0.072           0.072         32
                 (PE 0)        0.083           0.083
                 (max.)        0.083           0.083
 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           0.001
 MTXEL FFTBOX:   (min.)        0.000           0.000         32
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 MTXEL FFT VC:   (min.)        0.146           0.147         32
                 (PE 0)        0.161           0.160
                 (max.)        0.161           0.160

 TOTAL:          (min.)        0.468           0.478
                 (PE 0)        0.468           0.478
                 (max.)        0.469           0.478

