
 BerkeleyGW trunk revision 7012
 BSE/Absorption code, Complex version, run on 26-Apr-2016 at 16:43:19 -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 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: 

 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
 
 **************************************************
 **                                              **
 **                   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)   **
 **                                              **
 **************************************************
 Using the Delaunay interpolation method.

 Running with Semiconductor Screening

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Wire

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

 
 
 Number of k-points in the coarse k-grid: 8
 A 1-D interpolation algorithm will be employed.
 No symmetries used in the fine grid-sampling

 K-grid: 1 1 32
 Highest occupied band (fine grid) = 64
 Valence max    (fine grid) = -3.079628 eV
 Conduction min (fine grid) = -2.478214 eV
 Middle energy  (fine grid) = -2.778921 eV
 Fermi  energy  (fine grid) = -2.778921 eV

 Number of electrons per unit cell (from ifmax) = 128.000000
 Number of electrons per unit cell (from occupations) = 128.000000
 Plasma Frequency = .763356 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 1 calculation - npes <= nk

 Memory available: 3928.6 MB per PE
 Memory required for vcoul: 114.4 MB per PE
 Memory needed to store the effective Ham. and intkernel arrays: .2 MB per PE
 Additional memory needed for evecs and diagonalization: .5 MB per PE
 
 Distribution of kcv blocks among PE ranks:
   - PEs 0 to 31 : 1 blocks
 
 Started reading wavefunctions (WFN_fi) with 32 k-point(s) at 16:43:19.
 [ 16:43:19 |   0% ] k-point  1 / 32.
 [ 16:43:19 |   6% ] k-point  3 / 32, remaining: 1 s.
 [ 16:43:19 |   9% ] k-point  4 / 32, remaining: 1 s.
 [ 16:43:19 |  19% ] k-point  7 / 32, remaining: 1 s.
 [ 16:43:19 |  28% ] k-point 10 / 32, remaining: 1 s.
 [ 16:43:20 |  38% ] k-point 13 / 32, remaining: 1 s.
 [ 16:43:20 |  50% ] k-point 17 / 32, remaining: 1 s.
 [ 16:43:20 |  59% ] k-point 20 / 32, remaining: 0 s.
 [ 16:43:20 |  69% ] k-point 23 / 32, remaining: 0 s.
 [ 16:43:20 |  78% ] k-point 26 / 32, remaining: 0 s.
 [ 16:43:20 |  88% ] k-point 29 / 32, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 16:43:20.
 Elapsed time: 1 s.
 

 Conduction wavefunctions read from file WFN_fi:
  - Number of k-points in irreducible BZ: 32
  - Number of k-points in full BZ: 32

 Lowest-energy transitions (eV):
   (  0.000 ,  0.000 ,    0.016 )    1   1   1   0.601414
   (  0.000 ,  0.000 ,   -0.016 )   32   1   1   0.601414
   (  0.000 ,  0.000 ,    0.016 )    1   1   2   0.602718
   (  0.000 ,  0.000 ,   -0.016 )   32   1   2   0.602718
   (  0.000 ,  0.000 ,    0.047 )    2   1   1   0.754734

 More job parameters:
 - Crystal volume (bohr): 3.533E+05
 - Broadening (eV): .150
 - Number of valence bands: 3
 - Number of cond. bands: 4
 - Number of spins: 1
 - Number of eigenvalues to be computed: 384

 Highest occupied band (shifted fine grid) = 64
 Polarization vector :   0.00000  0.00000  1.00000  Length = 0.78851

 No symmetries used in the shifted-grid sampling

 
 Started reading wavefunctions (WFN_fi) with 32 k-point(s) at 16:43:20.
 [ 16:43:20 |   0% ] k-point  1 / 32.
 [ 16:43:20 |   6% ] k-point  3 / 32, remaining: 0 s.
 [ 16:43:20 |   9% ] k-point  4 / 32, remaining: 0 s.
 [ 16:43:20 |  19% ] k-point  7 / 32, remaining: 0 s.
 [ 16:43:20 |  28% ] k-point 10 / 32, remaining: 0 s.
 [ 16:43:20 |  38% ] k-point 13 / 32, remaining: 0 s.
 [ 16:43:20 |  50% ] k-point 17 / 32, remaining: 0 s.
 [ 16:43:21 |  59% ] k-point 20 / 32, remaining: 0 s.
 [ 16:43:21 |  69% ] k-point 23 / 32, remaining: 0 s.
 [ 16:43:21 |  78% ] k-point 26 / 32, remaining: 0 s.
 [ 16:43:21 |  88% ] k-point 29 / 32, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 16:43:21.
 Elapsed time: 0 s.
 

 Valence wavefunctions read from file WFN_fi:
  - Number of k-points in irreducible BZ: 32
  - Number of k-points in full BZ: 32

 Reading quasiparticle energy corrections from eqp_co.dat

      band   k-point      spin      Elda (eV)       Eqp (eV)
        61         1         1       -3.49042       -3.49245
        62         1         1       -3.48954       -3.49115
        63         1         1       -3.07686       -3.01915
        64         1         1       -3.07549       -3.01783
        65         1         1       -2.49311       -0.76892
        66         1         1       -2.09143       -0.33471
        67         1         1       -2.09018       -0.33475
        68         1         1       -1.94002       -0.27708
        69         1         1       -1.93612       -0.27175
        61         2         1       -4.20694       -4.35665
        62         2         1       -4.20575       -4.35527
        63         2         1       -3.43429       -3.47468
        64         2         1       -3.43299       -3.47403
        65         2         1       -1.83037       -0.01997
        66         2         1       -1.42627        0.43151
        67         2         1       -1.42420        0.43088
        68         2         1       -1.41136        0.32441
        69         2         1       -1.41116        0.32477
        61         3         1       -4.88574       -5.23900
        62         3         1       -4.88554       -5.23889
        63         3         1       -4.16261       -4.36673
        64         3         1       -4.16200       -4.36564
        65         3         1       -0.86403        0.96828
        66         3         1       -0.86329        0.96995
        67         3         1       -0.67289        1.30830
        68         3         1       -0.23019        1.81061
        69         3         1       -0.23015        1.81252
        61         4         1       -4.96095       -5.31007
        62         4         1       -4.96064       -5.30888
        63         4         1       -4.72873       -5.06852
        64         4         1       -4.72832       -5.06819
        65         4         1       -0.49319        1.39468
        66         4         1       -0.49304        1.39606
        67         4         1       -0.21117        1.71166
        68         4         1       -0.20886        1.71423
        69         4         1        0.44607        2.58095
        61         5         1       -5.69354       -6.16310
        62         5         1       -5.69268       -6.16334
        63         5         1       -4.65872       -4.99217
        64         5         1       -4.65746       -4.99141
        65         5         1       -0.67421        1.18734
        66         5         1       -0.67338        1.18664
        67         5         1        0.53791        2.56014
        68         5         1        0.53871        2.55816
        69         5         1        0.53885        2.55868
        61         6         1       -4.96095       -5.31016
        62         6         1       -4.96064       -5.30896
        63         6         1       -4.72873       -5.06848
        64         6         1       -4.72832       -5.06815
        65         6         1       -0.49319        1.39464
        66         6         1       -0.49304        1.39602
        67         6         1       -0.21117        1.71173
        68         6         1       -0.20886        1.71430
        69         6         1        0.44607        2.58103
        61         7         1       -4.88574       -5.23893
        62         7         1       -4.88554       -5.23883
        63         7         1       -4.16261       -4.36679
        64         7         1       -4.16200       -4.36570
        65         7         1       -0.86403        0.96834
        66         7         1       -0.86329        0.97001
        67         7         1       -0.67289        1.30841
        68         7         1       -0.23019        1.81073
        69         7         1       -0.23015        1.81264
        61         8         1       -4.20694       -4.35676
        62         8         1       -4.20575       -4.35537
        63         8         1       -3.43429       -3.47469
        64         8         1       -3.43299       -3.47404
        65         8         1       -1.83037       -0.01984
        66         8         1       -1.42627        0.43164
        67         8         1       -1.42420        0.43100
        68         8         1       -1.41136        0.32443
        69         8         1       -1.41116        0.32480
 
 Highest occupied band (coarse grid) = 64
 Valence max    (coarse grid) = -3.017825 eV
 Conduction min (coarse grid) = -.768923 eV
 Middle energy  (coarse grid) = -1.893374 eV
 Fermi  energy  (coarse grid) = -1.893374 eV


 Reading quasiparticle energy corrections from eqp_co.dat
 No symmetries used in the coarse-grid sampling

 
 Started reading wavefunctions (WFN_co) with 8 k-point(s) at 16:43:21.
 [ 16:43:21 |   0% ] k-point 1 / 8.
 [ 16:43:21 |  13% ] k-point 2 / 8.
 [ 16:43:21 |  25% ] k-point 3 / 8, remaining: 0 s.
 [ 16:43:21 |  38% ] k-point 4 / 8, remaining: 0 s.
 [ 16:43:21 |  50% ] k-point 5 / 8, remaining: 0 s.
 [ 16:43:21 |  63% ] k-point 6 / 8, remaining: 0 s.
 [ 16:43:21 |  75% ] k-point 7 / 8, remaining: 0 s.
 [ 16:43:21 |  88% ] k-point 8 / 8, remaining: 0 s.
 Finished reading wavefunctions (WFN_co) at 16:43:21.
 Elapsed time: 1 s.
 

 Coarse-grid wavefunctions read from file WFN_co:
  - Number of k-points in irreducible BZ: 8
  - Numberof  k-points in full BZ: 8
 
 Started wavefunction interpolation with 1 k-point(s) at 16:43:21.
 [ 16:43:21 |   0% ] k-point 1 / 1.
 Finished wavefunction interpolation at 16:43:22.
 Elapsed time: 0 s.
 
 Max. error in norm of transformation coefficients (1 - \sum_co |d_fi,co|^2):
  - For valence states: 9.995E-01
  - For conduction states: 1.000E+00

WARNING: there are fine/coarse transformation coefficients with 2-norm < 95%.
To improve convergence, you might want to consider:
- recalculating the kernel using the "extended_kernel" flag
- using the "unrestricted_transformation" flag in the input file
- including more bands from the coarse WFN_co file (number_*_bands_coarse)
- using a coarse WFN_co file with a denser k-mesh
 
 Writing matrix elements into vmtxel
 
 Plasma Frequency :    10.3859919366595       eV
 
 Polarization:   0.000000   0.000000   1.000000
 Sum rule (DFT) :   3.813548559410935E-002
 Sum rule (GW)  :   6.514892385666519E-002
 
 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
 - Number of q-points in the full BZ: 8
 - Dielectric cutoff (Ry): 6.00
 - Number of G-vectors for interpolation of epsinv_00(q+G): 244983
 - Maximum value of imaginary part of epsinv: .000000
 - Dielectric constant: 1.002380
 - Max. |q+G|^2 to interp. epsinv (Ry): .93
 - Number of q+G points to interp. epsinv: 19

 Assembling spin-singlet kernel.
 Calculating Coulomb potential v(q) for 32 q-points.
 No k+G sampling uniformity to check, given selected truncation scheme.
 Performing kernel interpolation.
 
 Started interpolating BSE kernel with 4 block(s) at 16:43:24.
 [ 16:43:24 |   0% ] block 1 / 4.
 [ 16:43:24 |  25% ] block 2 / 4.
 [ 16:43:24 |  50% ] block 3 / 4, remaining: 0 s.
 [ 16:43:24 |  75% ] block 4 / 4, remaining: 0 s.
 Finished interpolating BSE kernel at 16:43:24.
 Elapsed time: 0 s.
 

 BLACS processor grid: 5 x 6; BLOCKSIZE = 64
 Number of idle processors: 2

 
 Degree of broken Hermiticity of the BSE Hamiltonian: 0.0001 %
 
 Beginning ScaLAPACK diagonalization. Size: 384
 Done ScaLAPACK diagonalization
 Sharing eigenvectors
 Diagonalization done

 Plasma Frequency :    10.3859919366595       eV

 Polarization:   0.000000   0.000000   1.000000
 Sum rule (BSE) :   4.626819318595621E-002
 
 Writing 384 eigenvectors to file "eigenvectors"
 Length of each vector: 384
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.190           1.236          1
                 (PE 0)        0.190           1.255
                 (max.)        1.200           1.257
 INPUT_Q:        (min.)        0.160           0.405          1
                 (PE 0)        0.160           0.410
                 (max.)        0.420           0.417
 INTWFN:         (min.)        0.400           1.015          1
                 (PE 0)        0.400           1.022
                 (max.)        0.980           1.025
 INTKERNEL:      (min.)        1.390           1.759          1
                 (PE 0)        1.390           1.759
                 (max.)        1.770           1.799
 DIAGONALIZE:    (min.)        0.040           0.086          1
                 (PE 0)        0.050           0.086
                 (max.)        0.090           0.086
 EPSDIAG:        (min.)       -0.000           0.000          1
                 (PE 0)        0.100           0.381
                 (max.)        0.100           0.381
 EPS COMM:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.430           0.421
 ABSORP0:        (min.)       -0.000           0.000          1
                 (PE 0)        0.030           0.037
                 (max.)        0.030           0.037
 VMTXEL:         (min.)        0.070           0.078          1
                 (PE 0)        0.070           0.078
                 (max.)        0.090           0.086
 TRANS MTXEL:    (min.)       -0.000           0.000          1
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.000
 ABSORP:         (min.)       -0.000           0.000          1
                 (PE 0)        0.020           0.020
                 (max.)        0.020           0.020
 WRITE EIG:      (min.)       -0.000           0.001          1
                 (PE 0)       -0.000           0.016
                 (max.)        0.010           0.016
 
 IW Input_co:    (min.)        0.090           0.656          1
                 (PE 0)        0.090           0.656
                 (max.)        0.640           0.662
 IW Interp:      (min.)       -0.000           0.000          2
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.001
 IW Genwf:       (min.)        0.040           0.063          2
                 (PE 0)        0.060           0.064
                 (max.)        0.090           0.082
 IW Gwnwf_Co:    (min.)        0.130           0.160          2
                 (PE 0)        0.150           0.170
                 (max.)        0.180           0.190
 IW Mtxel_t:     (min.)       -0.000           0.012          2
                 (PE 0)        0.010           0.014
                 (max.)        0.030           0.021
 IW Write:       (min.)       -0.000           0.000          1
                 (PE 0)        0.010           0.023
                 (max.)        0.030           0.024
 IW Reduce:      (min.)       -0.000           0.000          1
                 (PE 0)       -0.000           0.000
                 (max.)        0.010           0.000
 
 IK Setup:       (min.)       -0.000           0.000          1
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.000
 IK C-Check:     (min.)        0.010           0.084          1
                 (PE 0)        0.010           0.084
                 (max.)        0.060           0.084
 IK Input:       (min.)       -0.000           0.004         32
                 (PE 0)        0.010           0.004
                 (max.)        0.010           0.004
 IK Inteps:      (min.)       -0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK Vcoul:       (min.)        1.270           1.287          1
                 (PE 0)        1.270           1.287
                 (max.)        1.290           1.287
 IK Cache:       (min.)       -0.000           0.000        128
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.001
 IK Interp:      (min.)       -0.000           0.001        128
                 (PE 0)       -0.000           0.003
                 (max.)        0.010           0.003
 IK Sum:         (min.)       -0.000           0.000        128
                 (PE 0)       -0.000           0.000
                 (max.)        0.000           0.001
 
 TOTAL:          (min.)        2.310           4.688          1
                 (PE 0)        2.310           4.688
                 (max.)        4.510           4.688
