
 BerkeleyGW trunk revision 7008
 BSE/Absorption code, Complex version, run on 25-Apr-2016 at 18:47:22 -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.
 
 Bethe-Salpeter 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
 
 Using the Delaunay interpolation method.

 Running with Metal 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-12 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: 32
 A 1-D interpolation algorithm will be employed.
 No symmetries used in the fine grid-sampling

 kgrid:   1   1 128
 Highest occupied band (fine grid) = 40
 Valence max    (fine grid) = -.607434 eV
 Conduction min (fine grid) = -.539533 eV
 Middle energy  (fine grid) = -.573484 eV
 Fermi  energy  (fine grid) = -.573484 eV

 Number of electrons per unit cell (from ifmax) = 80.000000
 Number of electrons per unit cell (from occupations) = 80.000000
 Plasma Frequency = 1.056920 Ry


 Scissors parameters
 Valence:    es =   0.1500 eV, e0 =   0.0000 eV, edel =   0.0000
 Conduction: es =   0.1500 eV, e0 =   0.0000 eV, edel =   0.0000
 
 You are doing a class 1 calculation - npes <= nk

 Memory available:    3926.0 MB per PE
 Memory required for vcoul:  114.4 MB per PE
 Memory needed to store the effective Hamiltonian and intkernel
        arrays:    2.4 MB per PE
 Additional memory needed for eigenvectors and diagonalization:    9.3 MB per PE
 
 Distribution of kcv blocks among PE ranks:
   - PEs 0 to 31 : 4 blocks
 
 Started reading wavefunctions (WFN_fi) with 128 k-point(s) at 18:47:22.
 [ 18:47:22 |   0% ] k-point   1 / 128.
 [ 18:47:22 |   2% ] k-point   3 / 128, remaining: 3 s.
 [ 18:47:22 |   9% ] k-point  13 / 128, remaining: 3 s.
 [ 18:47:23 |  20% ] k-point  26 / 128, remaining: 2 s.
 [ 18:47:23 |  30% ] k-point  39 / 128, remaining: 2 s.
 [ 18:47:23 |  40% ] k-point  52 / 128, remaining: 2 s.
 [ 18:47:24 |  50% ] k-point  65 / 128, remaining: 1 s.
 [ 18:47:24 |  59% ] k-point  77 / 128, remaining: 1 s.
 [ 18:47:24 |  70% ] k-point  90 / 128, remaining: 1 s.
 [ 18:47:24 |  80% ] k-point 103 / 128, remaining: 1 s.
 [ 18:47:25 |  90% ] k-point 116 / 128, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 18:47:25.
 Elapsed time: 3 s.
 

 Conduction wavefunctions read from file WFN_fi
  - Number k-points in irreducible BZ:      128
  - Number k-points in full BZ:      128
  - Effective k-point radius:     0.050465 Bohr^-1
 
  Lowest energy transitions (eV):
   (  0.000 ,  0.000 ,   -0.309 )   89   1   1   0.067901
   (  0.000 ,  0.000 ,    0.309 )   40   1   1   0.067901
   (  0.000 ,  0.000 ,    0.316 )   41   1   1   0.131161
   (  0.000 ,  0.000 ,   -0.316 )   88   1   1   0.131161
   (  0.000 ,  0.000 ,    0.301 )   39   1   1   0.260935
  
 More Job Parameters: 
 Crystal volume =            460771.38962900155457 a.u.
 Number of valence bands =            4
 Number of cond. bands   =            4
 Number of spins   =            1
 Broadening:  0.0200 eV
 Number of eigenvalues to be computed =         2048
  
 Highest occupied band (shifted fine grid) = 40
 Polarization vector :   0.00000  0.00000  1.00000  Length = 1.36043

 No symmetries used in the shifted-grid sampling

 
 Started reading wavefunctions (WFN_fi) with 128 k-point(s) at 18:47:25.
 [ 18:47:25 |   0% ] k-point   1 / 128.
 [ 18:47:25 |   2% ] k-point   3 / 128, remaining: 1 s.
 [ 18:47:25 |   9% ] k-point  13 / 128, remaining: 1 s.
 [ 18:47:25 |  20% ] k-point  26 / 128, remaining: 1 s.
 [ 18:47:25 |  30% ] k-point  39 / 128, remaining: 1 s.
 [ 18:47:25 |  40% ] k-point  52 / 128, remaining: 1 s.
 [ 18:47:26 |  50% ] k-point  65 / 128, remaining: 1 s.
 [ 18:47:26 |  59% ] k-point  77 / 128, remaining: 0 s.
 [ 18:47:26 |  70% ] k-point  90 / 128, remaining: 0 s.
 [ 18:47:26 |  80% ] k-point 103 / 128, remaining: 0 s.
 [ 18:47:26 |  90% ] k-point 116 / 128, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 18:47:26.
 Elapsed time: 1 s.
 

 Valence wavefunctions read from file WFN_fi
  - Number k-points in irreducible BZ:      128
  - Number k-points in full BZ:      128
 Highest occupied band (coarse grid) = 40
 Valence max    (coarse grid) = -.590513 eV
 Conduction min (coarse grid) = -.559624 eV
 Middle energy  (coarse grid) = -.575068 eV
 Fermi  energy  (coarse grid) = -.575068 eV

 No symmetries used in the coarse-grid sampling

 
 Started reading wavefunctions (WFN_co) with 32 k-point(s) at 18:47:26.
 [ 18:47:26 |   0% ] k-point  1 / 32.
 [ 18:47:26 |   6% ] k-point  3 / 32, remaining: 4 s.
 [ 18:47:27 |   9% ] k-point  4 / 32, remaining: 4 s.
 [ 18:47:27 |  19% ] k-point  7 / 32, remaining: 3 s.
 [ 18:47:27 |  28% ] k-point 10 / 32, remaining: 3 s.
 [ 18:47:28 |  38% ] k-point 13 / 32, remaining: 3 s.
 [ 18:47:28 |  50% ] k-point 17 / 32, remaining: 2 s.
 [ 18:47:29 |  59% ] k-point 20 / 32, remaining: 2 s.
 [ 18:47:29 |  69% ] k-point 23 / 32, remaining: 1 s.
 [ 18:47:29 |  78% ] k-point 26 / 32, remaining: 1 s.
 [ 18:47:30 |  88% ] k-point 29 / 32, remaining: 0 s.
 Finished reading wavefunctions (WFN_co) at 18:47:30.
 Elapsed time: 4 s.
 

 Coarse-grid wavefunctions read from file WFN_co
  - Number k-points in irreducible BZ:       32
  - Number k-points in full BZ:       32
  - Effective k-point radius:     0.080108 Bohr^-1
 
 Started wavefunction interpolation with 4 k-point(s) at 18:47:30.
 [ 18:47:30 |   0% ] k-point 1 / 4.
 [ 18:47:30 |  25% ] k-point 2 / 4.
 [ 18:47:31 |  50% ] k-point 3 / 4, remaining: 0 s.
 [ 18:47:31 |  75% ] k-point 4 / 4, remaining: 0 s.
 Finished wavefunction interpolation at 18:47:31.
 Elapsed time: 1 s.
 
 Max. error in norm of transformation coefficients (1 - \sum_co |d_fi,co|^2):
  - For valence states: 1.000E+00
  - 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 :    14.3801297889831       eV
 
 Polarization:   0.000000   0.000000   1.000000
 Sum rule (DFT) :   7.037682297276185E-002
 Sum rule (GW)  :   7.037682297276185E-002
 

 Epsilon matrix for q->0 read from eps0mat
 nrq0 = 1  gmax =     6.000000

 Epsilon matrix for q/=0 read from epsmat
 nrq = 31  gmax =     6.000000
 nfq = 32  qsz =   0.080108
 ngmax = 226283
 Maximum value of imaginary part of epsinv :   4.556110813942076E-021
 Dielectric constant :     7.341864
 Dielectric matrix tabulated, nq = 79
 emax =     2.776172  qlen =     1.658029
 
 Spin Singlet Kernel

 Calculating v(q) with    128 k-points
 No k+G sampling uniformity to check, given selected truncation scheme.
 minibz wire averaging for q =   0.000   0.000   0.000
 Performing Kernel Interpolation
 
 Started interpolating BSE kernel with 16 block(s) at 18:47:37.
 [ 18:47:37 |   0% ] block  1 / 16.
 [ 18:47:37 |   6% ] block  2 / 16.
 [ 18:47:37 |  13% ] block  3 / 16, remaining: 0 s.
 [ 18:47:37 |  19% ] block  4 / 16, remaining: 0 s.
 [ 18:47:37 |  25% ] block  5 / 16, remaining: 0 s.
 [ 18:47:38 |  38% ] block  7 / 16, remaining: 0 s.
 [ 18:47:38 |  50% ] block  9 / 16, remaining: 0 s.
 [ 18:47:38 |  56% ] block 10 / 16, remaining: 0 s.
 [ 18:47:38 |  69% ] block 12 / 16, remaining: 0 s.
 [ 18:47:38 |  75% ] block 13 / 16, remaining: 0 s.
 [ 18:47:38 |  88% ] block 15 / 16, remaining: 0 s.
 Finished interpolating BSE kernel at 18:47:38.
 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: 0.0000 %
 
 Beginning ScaLAPACK diagonalization. Size: 2048
 Done ScaLAPACK diagonalization
 Sharing eigenvectors
 Diagonalization done
 
 Plasma Frequency :    14.3801297889831       eV
 
 Polarization:   0.000000   0.000000   1.000000
 Sum rule (BSE) :   6.544964914207767E-002
 
 
                             CPU (s)        WALL (s)          #
 
 INPUT:          (min.)        0.500           3.005          1
                 (PE 0)        0.500           3.016
                 (max.)        2.960           3.017
 INPUT_Q:        (min.)        0.480           1.140          1
                 (PE 0)        0.480           1.140
                 (max.)        1.130           1.146
 INTWFN:         (min.)        1.390           5.052          1
                 (PE 0)        1.390           5.064
                 (max.)        4.930           5.064
 INTKERNEL:      (min.)        5.080           5.930          1
                 (PE 0)        5.080           5.930
                 (max.)        6.050           6.073
 DIAGONALIZE:    (min.)        0.660           0.734          1
                 (PE 0)        0.680           0.734
                 (max.)        0.730           0.734
 EPSDIAG:        (min.)       -0.000           0.000          1
                 (PE 0)        0.220           0.971
                 (max.)        0.220           0.971
 EPS COMM:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        1.120           1.114
 ABSORP0:        (min.)       -0.000           0.000          1
                 (PE 0)        0.140           0.141
                 (max.)        0.140           0.141
 VMTXEL:         (min.)        0.250           0.287          1
                 (PE 0)        0.250           0.287
                 (max.)        0.300           0.295
 TRANS MTXEL:    (min.)       -0.000           0.001          1
                 (PE 0)        0.000           0.001
                 (max.)        0.010           0.001
 ABSORP:         (min.)       -0.000           0.000          1
                 (PE 0)        0.090           0.114
                 (max.)        0.090           0.114
 WRITE EIG:      (min.)       -0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 
 IW Input_co:    (min.)        0.430           4.035          1
                 (PE 0)        0.430           4.036
                 (max.)        3.970           4.041
 IW Interp:      (min.)       -0.000           0.000          5
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.001
 IW Genwf:       (min.)        0.180           0.200          8
                 (PE 0)        0.200           0.200
                 (max.)        0.250           0.239
 IW Gwnwf_Co:    (min.)        0.590           0.641          8
                 (PE 0)        0.630           0.666
                 (max.)        0.670           0.687
 IW Mtxel_t:     (min.)        0.010           0.042          8
                 (PE 0)        0.050           0.062
                 (max.)        0.080           0.062
 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          1
                 (PE 0)       -0.000           0.000
                 (max.)        0.010           0.000
 
 IK Setup:       (min.)       -0.000           0.001          1
                 (PE 0)        0.000           0.001
                 (max.)        0.000           0.001
 IK C-Check:     (min.)        0.020           0.060          1
                 (PE 0)        0.020           0.060
                 (max.)        0.050           0.066
 IK Input:       (min.)        0.020           0.037        128
                 (PE 0)        0.020           0.044
                 (max.)        0.060           0.045
 IK Inteps:      (min.)       -0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.010           0.000
 IK Vcoul:       (min.)        4.780           4.810          1
                 (PE 0)        4.780           4.810
                 (max.)        4.810           4.810
 IK Cache:       (min.)       -0.000           0.000       2048
                 (PE 0)        0.000           0.002
                 (max.)        0.010           0.003
 IK Interp:      (min.)        0.010           0.020       2048
                 (PE 0)        0.030           0.025
                 (max.)        0.050           0.036
 IK Sum:         (min.)       -0.000           0.005       2048
                 (PE 0)        0.010           0.012
                 (max.)        0.030           0.017
 
 TOTAL:          (min.)        8.610          16.439          1
                 (PE 0)        8.610          16.439
                 (max.)       16.100          16.439
