
 BerkeleyGW trunk revision 7008
 Epsilon code, Complex version, run on 25-Apr-2016 at 18:33:37 -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: 

 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 Wire

 Reading header of WFN
 Highest occupied band (unshifted grid) = 40
 Valence max    (unshifted grid) = -.757434 eV
 Conduction min (unshifted grid) = -.689533 eV
 Middle energy  (unshifted grid) = -.723484 eV
 Fermi  energy  (unshifted grid) = -.723484 eV

 
 Cutoff of the dielectric matrix (Ry): 6.00
 Total number of bands in the calculation: 44
 Number of fully occupied valence bands: 40
 Number of partially occ. conduction bands: 0
 Monkhorst-Pack q-grid for epsilon(q): 1 1 128
 
 Running with 14 valence pools
 Number of conduction bands per processor: 2
 Number of valence bands per processor: 3

 Memory available:    3925.0 MB per PE
 Memory required for execution:  299.3 MB per PE
 Memory required for vcoul:   64.8 MB per PE

 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

 WARNING: The number of cpus does not divide evenly in the optimal number of pools.
           4 cpus are doing no work

 
 Started reading wavefunctions (WFN) with 5632 state(s) at 18:33:37.
 [ 18:33:37 |   0% ] state    1 / 5632.
 [ 18:33:37 |   0% ] state    3 / 5632, remaining: 11 s.
 [ 18:33:37 |  10% ] state  564 / 5632, remaining: 4 s.
 [ 18:33:38 |  20% ] state 1127 / 5632, remaining: 4 s.
 [ 18:33:38 |  30% ] state 1690 / 5632, remaining: 3 s.
 [ 18:33:39 |  40% ] state 2253 / 5632, remaining: 3 s.
 [ 18:33:39 |  50% ] state 2817 / 5632, remaining: 2 s.
 [ 18:33:40 |  60% ] state 3380 / 5632, remaining: 2 s.
 [ 18:33:40 |  70% ] state 3943 / 5632, remaining: 1 s.
 [ 18:33:41 |  80% ] state 4506 / 5632, remaining: 1 s.
 [ 18:33:41 |  90% ] state 5069 / 5632, remaining: 0 s.
 Finished reading wavefunctions (WFN) at 18:33:42.
 Elapsed time: 5 s.
 
 Initializing eps0mat.h5
 Screened Coulomb cutoff: 6.000 Ry
 Total number of bands: 44
 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  0.007812  0.010628
 
 Number of k-points in the full BZ of WFN (nfk): 128

================================================================================
 18:33:42   Dealing with q =  0.000000  0.000000  0.007812                 1 / 1
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 873
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   32
 
 Number of k-points in the irreducible BZ(q) (nrk): 128
 
 Started calculation of matrix elements with 384 transition(s) at 18:33:42.
 [ 18:33:42 |   0% ] transition   1 / 384.
 [ 18:33:42 |   1% ] transition   3 / 384, remaining: 8 s.
 [ 18:33:43 |  10% ] transition  39 / 384, remaining: 11 s.
 [ 18:33:44 |  20% ] transition  77 / 384, remaining: 10 s.
 [ 18:33:45 |  30% ] transition 116 / 384, remaining: 9 s.
 [ 18:33:47 |  40% ] transition 154 / 384, remaining: 7 s.
 [ 18:33:48 |  50% ] transition 192 / 384, remaining: 6 s.
 [ 18:33:49 |  60% ] transition 231 / 384, remaining: 5 s.
 [ 18:33:50 |  70% ] transition 269 / 384, remaining: 4 s.
 [ 18:33:51 |  80% ] transition 308 / 384, remaining: 2 s.
 [ 18:33:53 |  90% ] transition 346 / 384, remaining: 1 s.
 [ 18:33:54 | 100% ] transition 384 / 384, remaining: 0 s.
 Finished calculation of matrix elements at 18:33:54.
 Elapsed time: 12 s.
 
 Allocating Convergence Arrays of Dim           4
 
 Started building polarizability matrix with 32 processor(s) at 18:33:54.
 [ 18:33:54 |   0% ] processor  1 / 32.
 [ 18:33:54 |   6% ] processor  3 / 32, remaining: 0 s.
 [ 18:33:54 |   9% ] processor  4 / 32, remaining: 0 s.
 [ 18:33:54 |  19% ] processor  7 / 32, remaining: 0 s.
 [ 18:33:54 |  28% ] processor 10 / 32, remaining: 0 s.
 [ 18:33:54 |  38% ] processor 13 / 32, remaining: 0 s.
 [ 18:33:54 |  50% ] processor 17 / 32, remaining: 0 s.
 [ 18:33:54 |  59% ] processor 20 / 32, remaining: 0 s.
 [ 18:33:54 |  69% ] processor 23 / 32, remaining: 0 s.
 [ 18:33:54 |  78% ] processor 26 / 32, remaining: 0 s.
 [ 18:33:54 |  88% ] processor 29 / 32, remaining: 0 s.
 Finished building polarizability matrix at 18:33:54.
 Elapsed time: 0 s.
 
 
 q-pt      1: Head of Epsilon         =    1.892403603946810E+001   0.000000000000000E+000
 q-pt      1: Epsilon(2,2)            =    2.764989630640686E+000   0.000000000000000E+000
 q-pt      1: Head of Epsilon Inverse =    1.362051948274031E-001  -2.448454613156962E-022
 q-pt      1: Epsilon Inverse(2,2)    =    6.099847405265404E-001   6.352747104407253E-022
 
 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:                         0.000           0.000           1
IRRBZ:                          0.000           0.000           1
SUBGRP:                         0.000           0.000           1
RQSTAR:                        -0.000           0.000         128
GMAP:                           0.080           0.101         128
GVEC:                           0.000           0.005           1
INPUT:                          1.580           4.726           1
INPUT_Q:                        0.000           0.000           1
INPUT(Q) I/O                    0.640           2.890        5889
INPUT(Q) COMM                   0.710           0.750        5889
GENWF:                          4.500           4.614         384
GENWF (VAL):                    2.350           2.439         384
GENWF (COND):                   2.150           2.173         128
GENWF (C-Ekin):                 0.270           0.306         128
GENWF (C-Sort):                 1.560           1.550         128
JOB SETUP:                     -0.000           0.006           1
Q LOOP SETUP:                   0.000           0.004           1
INIT CUTOFF:                    0.000           0.000           1
INIT SCALAPACK:                 0.000           0.010           1
INIT ARRAYS:                    0.000           0.000           1
MTXEL:                          6.800           7.410         384
MTXEL (DENOM):                  0.000           0.000         768
MTXEL (FFT):                    6.800           7.410         384
MTXEL EXP(DENOM):               0.000           0.000           0
MTXEL EXP (FFT):                0.000           0.000           0
CHI SUM (TOTAL):                0.330           0.330           1
CHI SUM (COMM):                 0.030           0.019          32
CHI SUM (PREP):                 0.200           0.141          32
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):                0.100           0.167          32
CHI SUM (HT):                   0.000           0.000           0
EPSINV (TOTAL):                 0.150           0.304           1
EPSINV (VCOUL):                 0.080           0.079           1
EPSINV (I/O)                    0.020           0.130           1
EPSINV (INVERT)                 0.050           0.091           1
EPS (I/O) COMM                  0.010           0.019           1
EPS (I/O) IO                    0.010           0.022           1
CONVERGE TESTS:                 0.180           0.186           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                        0.420           0.692        1152
FFT PUT                         0.480           0.476        1152
FFT PLAN                        0.200           0.260        1921
FFT EXEC                        5.290           5.473        1921
FFT MLTPLY                      0.280           0.320         768
 
TOTAL:                         13.690          17.826
 
 
