
 BerkeleyGW trunk revision 7042
 BSE/Absorption code, Complex version, run on 28-Jun-2016 at 21:49:31 -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 24 MPI task(s)
 Using OpenMP. Number of threads per MPI task: 2

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

 Running with verbosity level 1 (default).

 Kernel was calculated only for (v,c)->(v',c') transitions.
 This may not be a good idea for metals and narrow-bandgap semiconductors.
 Consider calculating the extended BSE kernel with the 'extended_kernel' flag.
 
 This is a Bethe-Salpeter-equation calculation.
 The restricted fi/co WFN transformation dvv',dcc' will be calculated.
 This is not a good idea for metals and narrow-bandgap semiconductors.
 Consider using the 'unrestricted_transformation' flag.
 
 Using the Tamm-Dancoff approximation.

 Using the momentum operator
 
 Running with Semiconductor Screening

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Box

 Cutoff for Monte-Carlo average of Coulomb potential: 1.000E-012 Ry

 **************************************************
 **                                              **
 **                   WARNING:                   **
 **      THE MOMENTUM OPERATOR IS NOT EXACT      **
 **  ONLY USE IT IF YOU KNOW WHAT YOU ARE DOING  **
 **  OTHERWISE YOU SHOULD USE VELOCITY OPERATOR  **
 **    for details see equations (29) and (30)   **
 **    of Rohlfing & Louie PRB 62, 4927 (2000)   **
 **                                              **
 **************************************************
 
 
 Number of k-points in the coarse k-grid: 1
 No symmetries used in the fine grid-sampling
 K-grid: 1 1 1

 Reading quasiparticle energy corrections from eqp.dat
 Highest occupied band (fine grid) = 5
 Valence max    (fine grid) = -13.479441 eV
 Conduction min (fine grid) = .914568 eV
 Middle energy  (fine grid) = -6.282437 eV
 Fermi  energy  (fine grid) = -6.282437 eV

 Number of electrons per unit cell (from ifmax) = 10.000000
 Number of electrons per unit cell (from occupations) = 10.000000
 Plasma Frequency = .466008 Ry


 Scissors parameters:
 - Valence:    es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000
 - Conduction: es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000
 
 You are doing a class 2 calculation - npes <= nk*nc

 Memory available: 2564.2 MB per PE
 Memory required for vcoul: 5.6 MB per PE
 Memory needed to store the effective Ham. and intkernel arrays: 1.2 MB per PE
 Additional memory needed for evecs and diagonalization: .2 MB per PE
 
 Distribution of kcv blocks among PE ranks:
   - PEs 0 to 7 : 2 blocks
   - PEs 8 to 23 : 1 blocks
 WARNING: kcv-blocks not evenly distributed among PEs.
   This job will not run with optimum load balance.
 
 Started reading wavefunctions (WFN_fi) with 1 k-point(s) at 21:49:31.
 [ 21:49:31 |   0% ] k-point 1 / 1.
 Finished reading wavefunctions (WFN_fi) at 21:49:31.
 Elapsed time: 0 s.
 

 Conduction wavefunctions read from file WFN_fi:
 - Number of k-points in irreducible BZ: 1
 - Number of k-points in full BZ: 1

 Lowest-energy independent-particle transitions:

                k-point                 ik     ic     iv     energy (eV)
   -------------------------------- ------ ------ ------ ---------------
     0.000000   0.000000   0.000000      1      3      1       14.394009
     0.000000   0.000000   0.000000      1      1      1       16.405891
     0.000000   0.000000   0.000000      1      2      1       16.405891
     0.000000   0.000000   0.000000      1      5      1       16.985749
     0.000000   0.000000   0.000000      1      3      2       17.065218

 More job parameters:
 - Crystal volume (bohr): 2.315E+03
 - Broadening (eV): .150
 - Number of valence bands: 5
 - Number of cond. bands: 32
 - Number of spins: 1
 - Number of eigenvalues to be computed: 160


 Reading quasiparticle energy corrections from eqp.dat
 Highest occupied band (shifted fine grid) = 5
 Polarization vector :   0.00000  0.00000  1.00000  Length = 0.47499

 No symmetries used in the shifted-grid sampling
 
 Started reading wavefunctions (WFN_fi) with 1 k-point(s) at 21:49:31.
 [ 21:49:31 |   0% ] k-point 1 / 1.
 Finished reading wavefunctions (WFN_fi) at 21:49:31.
 Elapsed time: 0 s.
 

 Valence wavefunctions read from file WFN_fi:
 - Number of k-points in irreducible BZ: 1
 - Number of k-points in full BZ: 1

 Reading quasiparticle energy corrections from eqp.dat
 Highest occupied band (coarse grid) = 5
 Valence max    (coarse grid) = -13.479441 eV
 Conduction min (coarse grid) = .914568 eV
 Middle energy  (coarse grid) = -6.282437 eV
 Fermi  energy  (coarse grid) = -6.282437 eV

 No symmetries used in the coarse-grid sampling
 
 Started reading wavefunctions (WFN_co) with 1 k-point(s) at 21:49:31.
 [ 21:49:31 |   0% ] k-point 1 / 1.
 Finished reading wavefunctions (WFN_co) at 21:49:31.
 Elapsed time: 0 s.
 

 Coarse-grid wavefunctions read from file WFN_co:
 - Number of k-points in irreducible BZ: 1
 - Number of k-points in full BZ: 1
 Skipping interpolation

 Max. error in norm of transformation coefficients (1 - \sum_co |d_fi,co|^2):
  - For valence states: 0.000E+00
  - For conduction states: 0.000E+00
 Writing matrix elements into vmtxel
 
 Plasma Frequency :    6.34036559372092       eV
 
 Polarization:   0.000000   0.000000   1.000000
 Sum rule (DFT) :   0.538000958296591     
 Sum rule (GW)  :   0.920171969589076     
 

 Epsilon matrix for q->0 read from eps0mat.h5:
 - Number of q-points: 1
 - Dielectric cutoff (Ry): 10.00
 - Maximum value of imaginary part of epsinv: .000000
 - Dielectric constant: 1.000000
 - Max. |q+G|^2 to interp. epsinv (Ry): .34
 - Number of q+G points to interp. epsinv: 1

 Assembling spin-singlet kernel.
 Calculating Coulomb potential v(q) for 1 q-points.
 No k+G sampling uniformity to check, given selected truncation scheme.
 Building interaction kernel.
 
 Started interpolating BSE kernel with 8 block(s) at 21:49:32.
 [ 21:49:32 |   0% ] block 1 / 8.
 [ 21:49:32 |  13% ] block 2 / 8.
 [ 21:49:32 |  25% ] block 3 / 8, remaining: 0 s.
 [ 21:49:32 |  38% ] block 4 / 8, remaining: 0 s.
 [ 21:49:32 |  50% ] block 5 / 8, remaining: 0 s.
 [ 21:49:32 |  63% ] block 6 / 8, remaining: 0 s.
 [ 21:49:32 |  75% ] block 7 / 8, remaining: 0 s.
 [ 21:49:32 |  88% ] block 8 / 8, remaining: 0 s.
 Finished interpolating BSE kernel at 21:49:32.
 Elapsed time: 0 s.
 

 BLACS processor grid: 4 x 6; BLOCKSIZE = 64
 Number of idle processors: 0

 
 Degree of broken Hermiticity of the BSE Hamiltonian: 0.0000 %
 
 Beginning ScaLAPACK diagonalization. Size: 160
 Done ScaLAPACK diagonalization
 Sharing eigenvectors
 Diagonalization done

 Plasma Frequency :    6.34036559372092       eV

 Polarization:   0.000000   0.000000   1.000000
 Sum rule (BSE) :   0.685000299229768     
 
 Writing 160 eigenvectors to file "eigenvectors"
 Length of each vector: 160
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.130           0.103          1
                 (PE 0)        0.260           0.358
                 (max.)        0.260           0.358
 INPUT_Q:        (min.)        0.020           0.067          1
                 (PE 0)        0.020           0.067
                 (max.)        0.420           0.265
 INTWFN:         (min.)        0.060           0.114          1
                 (PE 0)        0.060           0.114
                 (max.)        0.160           0.173
 INTKERNEL:      (min.)        0.430           0.384          1
                 (PE 0)        0.430           0.384
                 (max.)        0.520           0.384
 DIAGONALIZE:    (min.)        0.110           0.082          1
                 (PE 0)        0.110           0.083
                 (max.)        0.150           0.083
 EPSDIAG:        (min.)        0.000           0.000          1
                 (PE 0)        0.020           0.064
                 (max.)        0.020           0.064
 EPS COMM:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.070           0.064
 ABSORP0:        (min.)        0.000           0.000          1
                 (PE 0)        0.060           0.084
                 (max.)        0.060           0.084
 VMTXEL:         (min.)        0.060           0.065          1
                 (PE 0)        0.060           0.074
                 (max.)        0.090           0.081
 TRANS MTXEL:    (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.001
 ABSORP:         (min.)        0.000           0.000          1
                 (PE 0)        0.170           0.089
                 (max.)        0.170           0.089
 WRITE EIG:      (min.)        0.000           0.000          1
                 (PE 0)        0.020           0.017
                 (max.)        0.020           0.017
 
 IW Input_co:    (min.)        0.060           0.101          1
                 (PE 0)        0.060           0.101
                 (max.)        0.160           0.172
 IW Interp:      (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IW Genwf:       (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IW Gwnwf_Co:    (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IW Mtxel_t:     (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IW Write:       (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IW Reduce:      (min.)        0.000           0.000          0
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 
 IK Setup:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.000
 IK C-Check:     (min.)        0.080           0.066          1
                 (PE 0)        0.080           0.066
                 (max.)        0.110           0.067
 IK Input:       (min.)        0.000           0.005          4
                 (PE 0)        0.000           0.005
                 (max.)        0.020           0.008
 IK Inteps:      (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK Vcoul:       (min.)        0.320           0.245          1
                 (PE 0)        0.320           0.245
                 (max.)        0.340           0.245
 IK Cache:       (min.)        0.000           0.000          8
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK Interp:      (min.)        0.000           0.000          8
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK Sum:         (min.)        0.000           0.000          8
                 (PE 0)        0.000           0.001
                 (max.)        0.000           0.001
 
 TOTAL:          (min.)        1.190           1.277          1
                 (PE 0)        1.190           1.277
                 (max.)        1.740           1.277
