
 BerkeleyGW trunk revision 6943
 BSE/Absorption code, Complex version, run on 05-Apr-2016 at 13:24:10 -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:

 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
 - 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 velocity operator

 Using the Delaunay interpolation method.

 Running with Semiconductor Screening

 We are communicating via MPI

 We are using no truncation


 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

 kgrid:   4   4   4
 Highest occupied band (fine grid) = 4
 Valence max    (fine grid) = 5.551619 eV
 Conduction min (fine grid) = 6.066319 eV
 Middle energy  (fine grid) = 5.808969 eV
 Fermi  energy  (fine grid) = 5.808969 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:     221.1 MB per PE
 Memory required for vcoul:  114.4 MB per PE
 Memory needed to store the effective Hamiltonian and intkernel
        arrays:    8.1 MB per PE
 Additional memory needed for eigenvectors 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 13:24:10.
 [ 13:24:10 |   0% ] k-point  1 / 64.
 [ 13:24:10 |   3% ] k-point  3 / 64, remaining: 0 s.
 [ 13:24:10 |   9% ] k-point  7 / 64, remaining: 0 s.
 [ 13:24:10 |  19% ] k-point 13 / 64, remaining: 0 s.
 [ 13:24:10 |  30% ] k-point 20 / 64, remaining: 0 s.
 [ 13:24:10 |  39% ] k-point 26 / 64, remaining: 0 s.
 [ 13:24:10 |  50% ] k-point 33 / 64, remaining: 0 s.
 [ 13:24:10 |  59% ] k-point 39 / 64, remaining: 0 s.
 [ 13:24:10 |  69% ] k-point 45 / 64, remaining: 0 s.
 [ 13:24:10 |  80% ] k-point 52 / 64, remaining: 0 s.
 [ 13:24:10 |  89% ] k-point 58 / 64, remaining: 0 s.
 Finished reading wavefunctions (WFN_fi) at 13:24:10.
 Elapsed time: 0 s.


 Conduction wavefunctions read from file WFN_fi
  - Number k-points in irreducible BZ:       64
  - Number k-points in full BZ:       64
  - Effective k-point radius:     0.144786 Bohr^-1

  Lowest energy transitions (eV):
   (  0.000 ,  0.000 ,    0.000 )    1   1   1   0.514700
   (  0.000 ,  0.000 ,    0.000 )    1   1   2   0.514700
   (  0.000 ,  0.000 ,    0.000 )    1   1   3   0.514700
   ( -0.500 ,  0.000 ,    0.000 )   33   1   1   2.256979
   ( -0.500 , -0.500 ,   -0.500 )   43   1   1   2.256979
  
 More Job Parameters: 
 Crystal volume =             19510.51705722256156 a.u.
 Number of valence bands =            4
 Number of cond. bands   =            4
 Number of spins   =            1
 Broadening:  0.1500 eV
 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 13:24:10.
 [ 13:24:10 |   0% ] k-point  1 / 64.
 [ 13:24:10 |   3% ] k-point  3 / 64, remaining: 0 s.
 [ 13:24:10 |   9% ] k-point  7 / 64, remaining: 0 s.
 [ 13:24:10 |  19% ] k-point 13 / 64, remaining: 0 s.
 [ 13:24:10 |  30% ] k-point 20 / 64, remaining: 0 s.
 [ 13:24:10 |  39% ] k-point 26 / 64, remaining: 0 s.
 [ 13:24:10 |  50% ] k-point 33 / 64, remaining: 0 s.
 [ 13:24:10 |  59% ] k-point 39 / 64, remaining: 0 s.
 [ 13:24:10 |  69% ] k-point 45 / 64, remaining: 0 s.
 [ 13:24:10 |  80% ] k-point 52 / 64, remaining: 0 s.
 [ 13:24:10 |  89% ] k-point 58 / 64, remaining: 0 s.
 Finished reading wavefunctions (WFNq_fi) at 13:24:10.
 Elapsed time: 0 s.


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

 Reading quasiparticle energy corrections from eqp_co.dat

      band   k-point      spin      Elda (eV)       Eqp (eV)
         1         1         1       -7.52840       -7.65925
         2         1         1        5.55162        6.29006
         3         1         1        5.55162        6.29006
         4         1         1        5.55162        6.29006
         5         1         1        6.06632        7.69506
         6         1         1        9.03180       10.79619
         7         1         1        9.03180       10.79619
         8         1         1        9.03180       10.79619
         1         2         1       -5.79938       -5.80543
         2         2         1       -1.47808       -1.38426
         3         2         1        4.14499        4.78201
         4         2         1        4.14499        4.78201
         5         2         1        6.40197        7.87030
         6         2         1       10.32482       12.01942
         7         2         1       10.32482       12.01942
         8         2         1       13.18213       14.50105
         1         3         1       -4.81346       -4.81140
         2         3         1       -1.58423       -1.51242
         3         3         1        2.48038        2.96338
         4         3         1        2.48038        2.96338
         5         3         1        7.23008        8.35643
         6         3         1        7.30020        8.57246
         7         3         1       15.97954       18.03975
         8         3         1       15.97954       18.03975

 Highest occupied band (coarse grid) = 4
 Valence max    (coarse grid) = 6.290057 eV
 Conduction min (coarse grid) = 7.695058 eV
 Middle energy  (coarse grid) = 6.992557 eV
 Fermi  energy  (coarse grid) = 6.992557 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 13:24:10.
 [ 13:24:10 |   0% ] k-point 1 / 3.
 [ 13:24:10 |  33% ] k-point 2 / 3.
 [ 13:24:10 |  67% ] k-point 3 / 3, remaining: 0 s.
 Finished reading wavefunctions (WFN_co) at 13:24:10.
 Elapsed time: 0 s.


 Coarse-grid wavefunctions read from file WFN_co
  - Number k-points in irreducible BZ:        3
  - Number k-points in full BZ:        8
  - Effective k-point radius:     0.289573 Bohr^-1

 Started wavefunction interpolation with 32 k-point(s) at 13:24:10.
 [ 13:24:10 |   0% ] k-point  1 / 32.
 [ 13:24:10 |   6% ] k-point  3 / 32, remaining: 0 s.
 [ 13:24:10 |   9% ] k-point  4 / 32, remaining: 0 s.
 [ 13:24:10 |  19% ] k-point  7 / 32, remaining: 0 s.
 [ 13:24:10 |  28% ] k-point 10 / 32, remaining: 0 s.
 [ 13:24:10 |  38% ] k-point 13 / 32, remaining: 0 s.
 [ 13:24:10 |  50% ] k-point 17 / 32, remaining: 0 s.
 [ 13:24:10 |  59% ] k-point 20 / 32, remaining: 0 s.
 [ 13:24:10 |  69% ] k-point 23 / 32, remaining: 0 s.
 [ 13:24:10 |  78% ] k-point 26 / 32, remaining: 0 s.
 [ 13:24:10 |  88% ] k-point 29 / 32, remaining: 0 s.
 Finished wavefunction interpolation at 13:24:10.
 Elapsed time: 0 s.

 Max. error in norm of transformation coefficients (1 - \sum_co |d_fi,co|^2):
  - For valence states: 4.714E-01
  - For conduction states: 8.018E-01

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 :    15.626300472489202       eV

 Polarization:   0.001000   0.000000   0.000000
 Sum rule (DFT) :    1.2936249131140416     
 Sum rule (GW)  :    1.7749886932537529     


 Epsilon matrix for q->0 read from eps0mat
 nrq0 = 1  gmax =    10.000000

 Epsilon matrix for q/=0 read from epsmat
 nrq = 2  gmax =    10.000000
 nfq = 8  qsz =   0.289573
 ngmax = 1291
 Maximum value of imaginary part of epsinv :    1.8091640361619326E-018
 Dielectric constant :    22.469302
 Dielectric matrix tabulated, nq = 65
 emax =     1.556466  qlen =     1.176234

 Spin Singlet Kernel

 Calculating v(q) with     64 k-points
 k+G sampling:   0.306186  0.288675  0.270031 (reciprocal lattice units)

 Performing Kernel Interpolation

 Started interpolating BSE kernel with 128 block(s) at 13:24:18.
 [ 13:24:18 |   0% ] block   1 / 128.
 [ 13:24:18 |   2% ] block   3 / 128, remaining: 0 s.
 [ 13:24:18 |   9% ] block  13 / 128, remaining: 0 s.
 [ 13:24:18 |  20% ] block  26 / 128, remaining: 0 s.
 [ 13:24:18 |  30% ] block  39 / 128, remaining: 0 s.
 [ 13:24:18 |  40% ] block  52 / 128, remaining: 0 s.
 [ 13:24:18 |  50% ] block  65 / 128, remaining: 0 s.
 [ 13:24:18 |  59% ] block  77 / 128, remaining: 0 s.
 [ 13:24:18 |  70% ] block  90 / 128, remaining: 0 s.
 [ 13:24:18 |  80% ] block 103 / 128, remaining: 0 s.
 [ 13:24:18 |  90% ] block 116 / 128, remaining: 0 s.
 Finished interpolating BSE kernel at 13:24:18.
 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 :    15.626300472489202       eV

 Polarization:   0.001000   0.000000   0.000000
 Sum rule (BSE) :    1.5001432750441839     


                            CPU (s)        WALL (s)          #

 INPUT:          (min.)        0.007           0.011          1
                 (PE 0)        0.008           0.011
                 (max.)        0.008           0.011
 INPUT_Q:        (min.)        0.005           0.005          1
                 (PE 0)        0.005           0.005
                 (max.)        0.005           0.005
 INTWFN:         (min.)        0.045           0.045          1
                 (PE 0)        0.046           0.046
                 (max.)        0.046           0.046
 INTKERNEL:      (min.)        8.040           8.047          1
                 (PE 0)        8.040           8.047
                 (max.)        8.211           8.218
 DIAGONALIZE:    (min.)        1.657           0.969          1
                 (PE 0)        1.667           0.969
                 (max.)        1.667           0.969
 EPSDIAG:        (min.)        0.000           0.000          1
                 (PE 0)        0.003           0.003
                 (max.)        0.003           0.003
 EPS COMM:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.174           0.174
 ABSORP0:        (min.)        0.000           0.000          1
                 (PE 0)        0.172           0.172
                 (max.)        0.172           0.172
 VMTXEL:         (min.)        0.006           0.006          1
                 (PE 0)        0.006           0.006
                 (max.)        0.007           0.007
 TRANS MTXEL:    (min.)        0.001           0.000          1
                 (PE 0)        0.001           0.000
                 (max.)        0.001           0.000
 ABSORP:         (min.)        0.000           0.000          1
                 (PE 0)        0.081           0.081
                 (max.)        0.081           0.081
 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           0.001
                 (max.)        0.001           0.001
 IW Interp:      (min.)        0.005           0.005         33
                 (PE 0)        0.005           0.005
                 (max.)        0.005           0.005
 IW Genwf:       (min.)        0.006           0.003        128
                 (PE 0)        0.006           0.003
                 (max.)        0.006           0.005
 IW Gwnwf_Co:    (min.)        0.024           0.025        128
                 (PE 0)        0.024           0.026
                 (max.)        0.024           0.026
 IW Mtxel_t:     (min.)        0.004           0.005        128
                 (PE 0)        0.004           0.005
                 (max.)        0.004           0.005
 IW Write:       (min.)        0.000           0.000          1
                 (PE 0)        0.002           0.002
                 (max.)        0.002           0.002
 IW Reduce:      (min.)        0.000           0.001          1
                 (PE 0)        0.000           0.001
                 (max.)        0.000           0.001

 IK Setup:       (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK C-Check:     (min.)        0.000           0.000          1
                 (PE 0)        0.000           0.000
                 (max.)        0.000           0.000
 IK Input:       (min.)        0.003           0.003         32
                 (PE 0)        0.003           0.003
                 (max.)        0.008           0.009
 IK Inteps:      (min.)        0.001           0.001          1
                 (PE 0)        0.001           0.001
                 (max.)        0.001           0.001
 IK Vcoul:       (min.)        7.686           7.693          1
                 (PE 0)        7.686           7.693
                 (max.)        7.686           7.693
 IK Cache:       (min.)        0.007           0.008       8192
                 (PE 0)        0.007           0.008
                 (max.)        0.007           0.011
 IK Interp:      (min.)        0.283           0.280       8192
                 (PE 0)        0.291           0.292
                 (max.)        0.291           0.292
 IK Sum:         (min.)        0.027           0.026       8192
                 (PE 0)        0.027           0.026
                 (max.)        0.027           0.028

 TOTAL:          (min.)       10.022           9.344          1
                 (PE 0)       10.032           9.344
                 (max.)       10.032           9.344
