
 BerkeleyGW branch 1.2.x revision 7090
 BSE/Absorption code, Complex version, run on 04-Nov-2016 at 14:20:55 -0700

                                                                 ..o.          
                                                                .oxxo.         
                                                               .oxxxxo...      
                                                               oxxxxxxo.       
                                                              .oxxxxxxx.       
                                                              .ooooooxxo..     
                                                              .oooooooxo..     
                                                              .oooooxxo...     
                                                       .........oxooo......    
                                                 ............................  
                                             ................................. 
                                          .................................... 
           .          ..oo. ....  .................................oooxxxxxxxo.
     .............oxxxx@ox@@@x@x.....................o...........ooooooooooxx. 
    .o.........oox@x.oo........xxx@@............ooxxxxo..........ooooxxxxxoxo  
    .x........x@xxo...............o@xxo........oxxx@@@xoooooooooooooooxxxo...  
    .o......ox@@o..................oox@o.....ooxxx@xoooxxxxxxxoooooooooooo.... 
    o..ooooo@@xoooo....ooo...........x@o.....ooxxxxo   .oxxxxxxxxxxooooooo.... 
    . .oooo@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@....ooooox.     .oxx@@@@@xxoo........ 
      .ooooxxxxxxxooooooxooooooooooooooxo...oooooxx.        ..ox@xxxoo.........
      .ooooooxxxx@xoooooooooooooxxoooooooooooxxxxx.            .oxxooooooooxxo.
     .oooooxxxxx@@@xxxxxxxxxxxxxxxxxxxxxxxxoxxxxo.                .oxxxxxxxxo. 
   ....oooxxxxx@@@xo..oxxx@@@@@@xxxxoxxoooooooxx.                  .oxxxoo..   
  .....ooxxxx@@xo.       ........    .ooooooooxxo                              
  ..oooxxxx@@@o                       .oooooooxoo.                             
  ....oxooxxxxx.                       .ooo..oooo.                             
  .....o.ooxxxxxo.                     .oooooooxo.                             
 ......ooooxxxxxxo.                     .ooooooxoo..                           
........ooxxxxxxxo..                     .o....oxoo...                         
.......ooooxxxxxxxo.                     ........oooo.                         
.ooooooo..ooxxxxoooo.                    .........ooo...                       
..oxo...ooooxxxoooo..                    .ooo......oooo...                     
  .ooooo....o.                            .oxxxoo....ooo....                   
    .oooooo...                              ...ooooo...ooo..                   
       ...                                     .oo.......                      
                                               ....ooo...                      
                      __              __                                       
 ______              [  |            [  |                 ._____  _          _ 
|_   _ \              | |  _          | |                /  ___ \| |        | |
  | |_) | .---.  _. _.| | / |  .---.  | | .---.  _    _ / /    \_|\ \  /\  / / 
  |  __'./ /__\\[ /`\_| '' <  / /__\\ | |/ /__\\| \  | | |   _____ \ \/  \/ /  
 _| |__| | \__. | |   | |`\ \ | \___. | || \___. \ \/ / \ \.___| |  \  /\  /   
|_______/ \.__./[_]  [__|  \_] \.__./[___]\.__./  \  /   \.____./    \/  \/    
                                                  / /                          
                                                 /_/                           
--------------------------------------------------------------------------------
 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: 

 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!

 The restricted fi/co WFN transformation dvv',dcc' will be calculated.

 Using the velocity operator

 Using the Delaunay interpolation method.

 Running with Semiconductor Screening

 We are communicating via MPI

 We are using no truncation

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


 Number of k-points in the coarse k-grid: 8
 A 3-D interpolation algorithm will be employed.
 No symmetries used in the fine grid-sampling
 K-grid: 4 4 4
 Highest occupied band (fine grid) = 4
 Valence max    (fine grid) = -.354893 eV
 Conduction min (fine grid) = .311640 eV
 Middle energy  (fine grid) = -.021627 eV
 Fermi  energy  (fine grid) = -.021627 eV

 Number of electrons per unit cell (from ifmax) = 8.000000
 Number of electrons per unit cell (from occupations) = 8.000000
 Plasma Frequency = 1.148512 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: 991.3 MB per PE
 Memory required for vcoul: 114.4 MB per PE
 Memory needed to store the effective Ham. and intkernel arrays: 8.1 MB per PE
 Additional memory needed for evecs and diagonalization: 33.2 MB per PE

 Distribution of kcv blocks among PE ranks:
   - PEs 0 to 1 : 32 blocks

 Started reading wavefunctions (WFN_fi) with 64 k-point(s) at 14:20:55.
 [ 14:20:55 |   0% ] k-point  1 / 64.
 [ 14:20:55 |   3% ] k-point  3 / 64, remaining: 0 s.
 [ 14:20:55 |   9% ] k-point  7 / 64, remaining: 0 s.
 [ 14:20:55 |  19% ] k-point 13 / 64, remaining: 0 s.
 [ 14:20:55 |  30% ] k-point 20 / 64, remaining: 0 s.
 [ 14:20:55 |  39% ] k-point 26 / 64, remaining: 0 s.
 [ 14:20:55 |  50% ] k-point 33 / 64, remaining: 0 s.
 [ 14:20:55 |  59% ] k-point 39 / 64, remaining: 0 s.
 [ 14:20:55 |  69% ] k-point 45 / 64, remaining: 0 s.
 [ 14:20:55 |  80% ] k-point 52 / 64, remaining: 0 s.
 [ 14:20:55 |  89% ] k-point 58 / 64, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 14:20:55.
 Elapsed time: 0 s.


 Conduction wavefunctions read from file WFN_fi:
 - Number of k-points in irreducible BZ: 64
 - Number of k-points in full BZ: 64

 Lowest-energy independent-particle transitions:

                k-point                 ik     ic     iv     energy (eV)
   -------------------------------- ------ ------ ------ ---------------
     0.000000   0.000000   0.000000      1      1      1        0.666533
     0.000000   0.000000   0.000000      1      1      2        0.666533
     0.000000   0.000000   0.000000      1      1      3        0.666533
     0.000000   0.500000   0.000000      9      1      1        1.943574
     0.000000   0.000000   0.500000      3      1      1        1.943574

 More job parameters:
 - Crystal volume (bohr): 1.951E+04
 - Broadening (eV): .150
 - Number of valence bands: 4
 - Number of cond. bands: 4
 - Number of spins: 1
 - Number of eigenvalues to be computed: 1024

 Highest occupied band (shifted fine grid) = 4
 Shift vector :   0.00100  0.00000  0.00000  Length = 0.00102

 No symmetries used in the shifted-grid sampling

 Started reading wavefunctions (WFNq_fi) with 64 k-point(s) at 14:20:55.
 [ 14:20:55 |   0% ] k-point  1 / 64.
 [ 14:20:55 |   3% ] k-point  3 / 64, remaining: 0 s.
 [ 14:20:55 |   9% ] k-point  7 / 64, remaining: 0 s.
 [ 14:20:55 |  19% ] k-point 13 / 64, remaining: 0 s.
 [ 14:20:55 |  30% ] k-point 20 / 64, remaining: 0 s.
 [ 14:20:55 |  39% ] k-point 26 / 64, remaining: 0 s.
 [ 14:20:55 |  50% ] k-point 33 / 64, remaining: 0 s.
 [ 14:20:55 |  59% ] k-point 39 / 64, remaining: 0 s.
 [ 14:20:55 |  69% ] k-point 45 / 64, remaining: 0 s.
 [ 14:20:55 |  80% ] k-point 52 / 64, remaining: 0 s.
 [ 14:20:55 |  89% ] k-point 58 / 64, remaining: 0 s.
 Finished reading wavefunctions (WFNq_fi) at 14:20:55.
 Elapsed time: 0 s.


 Valence wavefunctions read from file WFNq_fi:
 - Number of k-points in irreducible BZ: 64
 - Number of k-points in full BZ: 64

 Reading quasiparticle energy corrections from eqp_co.dat
 Highest occupied band (coarse grid) = 4
 Valence max    (coarse grid) = 1.201280 eV
 Conduction min (coarse grid) = 2.654397 eV
 Middle energy  (coarse grid) = 1.927839 eV
 Fermi  energy  (coarse grid) = 1.927839 eV


 Reading quasiparticle energy corrections from eqp_co.dat
 Using symmetries to expand the coarse-grid sampling

 Started reading wavefunctions (WFN_co) with 3 k-point(s) at 14:20:55.
 [ 14:20:55 |   0% ] k-point 1 / 3.
 [ 14:20:55 |  33% ] k-point 2 / 3.
 [ 14:20:55 |  67% ] k-point 3 / 3, remaining: 0 s.
 Finished reading wavefunctions (WFN_co) at 14:20:55.
 Elapsed time: 0 s.


 Coarse-grid wavefunctions read from file WFN_co:
 - Number of k-points in irreducible BZ: 3
 - Number of k-points in full BZ: 8

 Started wavefunction interpolation with 32 k-point(s) at 14:20:55.
 [ 14:20:55 |   0% ] k-point  1 / 32.
 [ 14:20:55 |   6% ] k-point  3 / 32, remaining: 0 s.
 [ 14:20:55 |   9% ] k-point  4 / 32, remaining: 0 s.
 [ 14:20:55 |  19% ] k-point  7 / 32, remaining: 0 s.
 [ 14:20:55 |  28% ] k-point 10 / 32, remaining: 0 s.
 [ 14:20:55 |  38% ] k-point 13 / 32, remaining: 0 s.
 [ 14:20:55 |  50% ] k-point 17 / 32, remaining: 0 s.
 [ 14:20:55 |  59% ] k-point 20 / 32, remaining: 0 s.
 [ 14:20:55 |  69% ] k-point 23 / 32, remaining: 0 s.
 [ 14:20:55 |  78% ] k-point 26 / 32, remaining: 0 s.
 [ 14:20:55 |  88% ] k-point 29 / 32, remaining: 0 s.
 Finished wavefunction interpolation at 14:20:55.
 Elapsed time: 0 s.

 Max. error in norm of transformation coefficients (1 - \sum_co |d_fi,co|^2):
  - For valence states: 4.599E-01
  - For conduction states: 7.812E-01

WARNING: there are fine/coarse transformation coefficients with 2-norm < 50%.
Most likely, you are including the same number of bands in the coarse grid
as in the fine grid, or your coarse k-grid is too coarse. You should always
include more bands in the coarse grid to capture, for instance, band crossings.
To improve convergence, you might want to consider:
- including more bands from the coarse WFN_co file (number_*_bands_coarse)
- decreasing the number of bands from the fine WFN_fi file (number_*_bands_fine)
- using a coarse WFN_co file with a denser k-mesh
- recalculating the kernel using the "extended_kernel" flag (if metal)
- using the "unrestricted_transformation" flag in the input file (if metal)

 Writing matrix elements into vmtxel

 Plasma Frequency :    15.626300564620657       eV

 Polarization:   0.001000   0.000000   0.000000
 Sum rule (DFT) :    1.2032401690188226     
 Sum rule (GW)  :    1.8321058104733996     


 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
 - Number of q-points in the full BZ: 8
 - Dielectric cutoff (Ry): 10.00
 - Number of G-vectors for interpolation of epsinv_00(q+G): 1291
 - Maximum value of imaginary part of epsinv: .000000
 - Dielectric constant: 26.297850
 - Max. |q+G|^2 to interp. epsinv (Ry): 1.56
 - Number of q+G points to interp. epsinv: 65

 Assembling spin-singlet kernel.
 Calculating Coulomb potential v(q) for 64 q-points.
 k+G sampling:   0.040531  0.038213  0.035745 (reciprocal lattice units)
 Performing kernel interpolation.

 Started interpolating BSE kernel with 128 block(s) at 14:20:57.
 [ 14:20:57 |   0% ] block   1 / 128.
 [ 14:20:57 |   2% ] block   3 / 128, remaining: 0 s.
 [ 14:20:57 |   9% ] block  13 / 128, remaining: 0 s.
 [ 14:20:57 |  20% ] block  26 / 128, remaining: 0 s.
 [ 14:20:57 |  30% ] block  39 / 128, remaining: 0 s.
 [ 14:20:57 |  40% ] block  52 / 128, remaining: 0 s.
 [ 14:20:57 |  50% ] block  65 / 128, remaining: 0 s.
 [ 14:20:57 |  59% ] block  77 / 128, remaining: 0 s.
 [ 14:20:57 |  70% ] block  90 / 128, remaining: 0 s.
 [ 14:20:57 |  80% ] block 103 / 128, remaining: 0 s.
 [ 14:20:57 |  90% ] block 116 / 128, remaining: 0 s.
 Finished interpolating BSE kernel at 14:20:58.
 Elapsed time: 0 s.


 BLACS processor grid: 1 x 2; BLOCKSIZE = 64
 Number of idle processors: 0


 Degree of broken Hermiticity of the BSE Hamiltonian: 0.0001 %

 Beginning ScaLAPACK diagonalization. Size: 1024
 Done ScaLAPACK diagonalization
 Sharing eigenvectors
 Diagonalization done

 Plasma Frequency :    15.626300564620657       eV

 Polarization:   0.001000   0.000000   0.000000
 Sum rule (BSE) :    1.5955650145647224     

                             CPU (s)        WALL (s)          #

 INPUT:          (min.)        0.009           0.015          1
                 (PE 0)        0.010           0.015
                 (max.)        0.010           0.015
 INPUT_Q:        (min.)        0.006           0.005          1
                 (PE 0)        0.006           0.005
                 (max.)        0.006           0.005
 INTWFN:         (min.)        0.056           0.056          1
                 (PE 0)        0.057           0.058
                 (max.)        0.057           0.058
 INTKERNEL:      (min.)        2.520           2.529          1
                 (PE 0)        2.521           2.529
                 (max.)        2.521           2.529
 DIAGONALIZE:    (min.)        2.199           2.203          1
                 (PE 0)        2.199           2.203
                 (max.)        2.199           2.203
 EPSDIAG:        (min.)        0.000           0.000          1
                 (PE 0)        0.005           0.005
                 (max.)        0.005           0.005
 EPS COMM:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.005           0.005
 ABSORP0:        (min.)        0.000           0.000          1
                 (PE 0)        0.209           0.210
                 (max.)        0.209           0.210
 VMTXEL:         (min.)        0.007           0.006          1
                 (PE 0)        0.007           0.006
                 (max.)        0.008           0.008
 TRANS MTXEL:    (min.)        0.001           0.001          1
                 (PE 0)        0.001           0.001
                 (max.)        0.001           0.001
 ABSORP:         (min.)        0.000           0.000          1
                 (PE 0)        0.089           0.089
                 (max.)        0.089           0.089
 WRITE EIG:      (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000

 IW Input_co:    (min.)        0.001           0.001          1
                 (PE 0)        0.001           0.002
                 (max.)        0.001           0.002
 IW Interp:      (min.)        0.005           0.005         33
                 (PE 0)        0.005           0.005
                 (max.)        0.005           0.006
 IW Genwf:       (min.)        0.008           0.007        128
                 (PE 0)        0.008           0.009
                 (max.)        0.008           0.009
 IW Gwnwf_Co:    (min.)        0.031           0.034        128
                 (PE 0)        0.031           0.034
                 (max.)        0.032           0.034
 IW Mtxel_t:     (min.)        0.004           0.000        128
                 (PE 0)        0.004           0.000
                 (max.)        0.004           0.002
 IW Write:       (min.)        0.000           0.000          1
                 (PE 0)        0.003           0.003
                 (max.)        0.003           0.003
 IW Reduce:      (min.)        0.000           0.000          1
                 (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.)        0.000           0.000
 IK C-Check:     (min.)        0.002           0.002          1
                 (PE 0)        0.002           0.002
                 (max.)        0.002           0.002
 IK Input:       (min.)        0.002           0.002         32
                 (PE 0)        0.002           0.002
                 (max.)        0.013           0.013
 IK Inteps:      (min.)        0.001           0.001          1
                 (PE 0)        0.001           0.001
                 (max.)        0.002           0.002
 IK Vcoul:       (min.)        2.062           2.071          1
                 (PE 0)        2.063           2.072
                 (max.)        2.063           2.072
 IK Cache:       (min.)        0.008           0.006       8192
                 (PE 0)        0.008           0.006
                 (max.)        0.008           0.011
 IK Interp:      (min.)        0.364           0.367       8192
                 (PE 0)        0.379           0.377
                 (max.)        0.379           0.377
 IK Sum:         (min.)        0.030           0.027       8192
                 (PE 0)        0.031           0.027
                 (max.)        0.031           0.033

 TOTAL:          (min.)        5.114           5.133          1
                 (PE 0)        5.114           5.133
                 (max.)        5.114           5.133
