
 BerkeleyGW trunk revision 7044
 Epsilon code, Complex version, run on 28-Jun-2016 at 21:47:45 -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: 

 Doing q exactly zero

 Running with verbosity level 1 (default).

 We will start a new calculation from scratch.

 Experimental Features:
  - FFTs Optimization Level: 0
  - Frequency groups: 1
  - Use HDF5 Parallel IO: F

 
 We`ll perform a uniform sampling of the full BZ.
 
 Computing the static inverse dielectric matrix

 We are using matrix communication scheme

 We are communicating via MPI

 We are using a truncated Coulomb interaction: Cell Box

 Reading header of WFN
 Highest occupied band (unshifted grid) = 5
 Valence max    (unshifted grid) = -8.555236 eV
 Conduction min (unshifted grid) = -1.640096 eV
 Middle energy  (unshifted grid) = -5.097666 eV
 Fermi  energy  (unshifted grid) = -5.097666 eV


 Calculation parameters:
 - Cutoff of the dielectric matrix (Ry): 10.00
 - Total number of bands in the calculation: 499
 - Number of fully occupied valence bands: 5
 - Number of partially occ. conduction bands: 0
 - Monkhorst-Pack q-grid for epsilon(q): 1 1 1
 
 Running with 1 valence pools
 Number of conduction bands per processor: 21
 Number of valence bands per processor: 5

 Memory available: 2562.0 MB per PE
 Memory required for execution: 35.3 MB per PE
 Memory required for vcoul: 5.6 MB per PE

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

 
 Started reading wavefunctions (WFN) with 499 state(s) at 21:47:45.
 [ 21:47:45 |   0% ] state   1 / 499.
 [ 21:47:45 |   0% ] state   3 / 499, remaining: 1 s.
 [ 21:47:45 |  10% ] state  50 / 499, remaining: 1 s.
 [ 21:47:45 |  20% ] state 100 / 499, remaining: 0 s.
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 [ 21:47:45 |  90% ] state 450 / 499, remaining: 0 s.
 [ 21:47:45 | 100% ] state 499 / 499, remaining: 0 s.
 Finished reading wavefunctions (WFN) at 21:47:45.
 Elapsed time: 0 s.
 
 Initializing eps0mat.h5
 - Screened Coulomb cutoff: 10.000 Ry
 - Total number of bands: 499
 - Number of q-points: 1

 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

 Q0 and |Q0| =  0.000000  0.000000  0.000000  0.000000
 
 Summary of the WFN files:
 - Number of k-points in WFN: 1
 - Number of k-points in the full BZ of WFN: 1

================================================================================
 21:47:45   Dealing with q =  0.000000  0.000000  0.000000                 1 / 1
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 1237
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =   32
 
 Number of k-points in the irreducible BZ(q) (nrk): 1
 
 Started calculation of matrix elements with 5 transition(s) at 21:47:45.
 [ 21:47:45 |   0% ] transition 1 / 5.
 [ 21:47:45 |  20% ] transition 2 / 5.
 [ 21:47:46 |  40% ] transition 3 / 5, remaining: 0 s.
 [ 21:47:46 |  60% ] transition 4 / 5, remaining: 0 s.
 [ 21:47:46 |  80% ] transition 5 / 5, remaining: 0 s.
 Finished calculation of matrix elements at 21:47:46.
 Elapsed time: 1 s.
 
 Preparing simple convergence tests with 494 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 21:47:46.
 [ 21:47:46 |   0% ] processor  1 / 24.
 [ 21:47:46 |   8% ] processor  3 / 24, remaining: 0 s.
 [ 21:47:46 |  17% ] processor  5 / 24, remaining: 0 s.
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 [ 21:47:46 |  67% ] processor 17 / 24, remaining: 0 s.
 [ 21:47:46 |  79% ] processor 20 / 24, remaining: 0 s.
 [ 21:47:46 |  88% ] processor 22 / 24, remaining: 0 s.
 [ 21:47:46 |  96% ] processor 24 / 24, remaining: 0 s.
 Finished building polarizability matrix at 21:47:46.
 Elapsed time: 0 s.
 
 q-pt      1: Head of Epsilon         =    1.000000000000000E+000   0.000000000000000E+000
 q-pt      1: Epsilon(2,2)            =    1.165781078964538E+000   0.000000000000000E+000
 q-pt      1: Head of Epsilon Inverse =    1.000000000000000E+000   1.522406778868515E-047
 q-pt      1: Epsilon Inverse(2,2)    =    9.281178814994264E-001  -9.673116257644110E-019
 
 For q0 points, you should check the symmetry (eps(G,G') = eps*(-G,-G')) by
 using the eps0sym code. Wavefunction convergence, as well as a finite q-shift
 may cause this property of eps(G,G') to be broken.

 Writing dielectric matrix to file
 Ok

 
                              CPU (s)        WALL (s)           #
 
FULLBZ:                         0.010           0.007           1
IRRBZ:                          0.000           0.001           1
SUBGRP:                         0.000           0.000           1
RQSTAR:                         0.000           0.000           1
GMAP:                           0.000           0.001           1
GVEC:                           0.000           0.001           1
INPUT:                          0.410           0.542           1
INPUT_Q:                        0.000           0.000           1
INPUT(Q) I/O                    0.210           0.257         502
INPUT(Q) COMM                   0.040           0.040         502
GENWF:                          0.010           0.023           5
GENWF (VAL):                    0.000           0.010           5
GENWF (COND):                   0.010           0.013           1
GENWF (C-Ekin):                 0.000           0.002           1
GENWF (C-Sort):                 0.000           0.003           1
JOB SETUP:                      0.020           0.014           1
Q LOOP SETUP:                   0.000           0.002           1
INIT CUTOFF:                    0.000           0.001           1
INIT SCALAPACK:                 0.010           0.005           1
INIT ARRAYS:                    0.000           0.001           1
MTXEL:                          1.310           0.675           5
MTXEL (DENOM):                  0.000           0.000         105
MTXEL (FFT):                    1.310           0.675           5
MTXEL EXP(DENOM):               0.000           0.000           0
MTXEL EXP (FFT):                0.000           0.000           0
CHI SUM (TOTAL):                0.350           0.191           1
CHI SUM (COMM):                 0.130           0.060          24
CHI SUM (PREP):                 0.010           0.027          24
CHI SUM (ARRAY ALLOC):          0.000           0.000           0
CHI SUM (ROW):                  0.000           0.000           0
CHI SUM (COLUMN):               0.000           0.000           0
CHI SUM (zGEMM):                0.180           0.094          24
CHI SUM (HT):                   0.000           0.000           0
EPSINV (TOTAL):                 1.050           0.648           1
EPSINV (VCOUL):                 0.520           0.266           1
EPSINV (I/O)                    0.230           0.209           1
EPSINV (INVERT)                 0.290           0.163           1
EPS (I/O) COMM                  0.020           0.014           1
EPS (I/O) IO                    0.070           0.043           1
CONVERGE TESTS:                 0.010           0.003           1
OPT FFT:                        0.000           0.000           0
OPT FFT (INIT):                 0.000           0.000           0
OPT FFT (COMM_FFT):             0.000           0.000           0
OPT FFT (FFT):                  0.000           0.000           0
FFT ZERO                        0.020           0.014         110
FFT PUT                         0.080           0.016         110
FFT PLAN                        0.280           0.141        1085
FFT EXEC                        1.070           0.566        1085
FFT MLTPLY                      0.030           0.020         105
 
TOTAL:                          3.170           2.116
 
 
