
 BerkeleyGW trunk revision 7007
 Epsilon code, Real version, run on 25-Apr-2016 at 14:23:07 -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 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 no truncation

 Reading header of WFN
WARNING: occupations outside of range [0,1] in wfn
 Highest occupied band (unshifted grid) = 1
 Valence max    (unshifted grid) = -.195220 eV
 Conduction min (unshifted grid) = -.181174 eV
 Middle energy  (unshifted grid) = -.188197 eV
 Fermi  energy  (unshifted grid) = -.188197 eV

 
 Cutoff of the dielectric matrix (Ry): 15.00
 Total number of bands in the calculation: 1
 Number of fully occupied valence bands: 0
 Number of partially occ. conduction bands: 1
 Monkhorst-Pack q-grid for epsilon(q): 32 32 32
 
 Running with 1 valence pools
 Number of conduction bands per processor: 1
 Number of valence bands per processor: 1

 Memory available:    3930.4 MB per PE
 Memory required for execution:   10.5 MB per PE
 Memory required for vcoul:    0.0 MB per PE

 Number of electrons per unit cell (from ifmax) = .973328
 Number of electrons per unit cell (from occupations) = 1.001974
 Plasma Frequency = .438471 Ry

WARNING: Selected number of bands breaks degenerate subspace. Run degeneracy_check.x for allowable numbers.
 
 WARNING: Fractional number of electrons per unit cell (from ifmax).
 WARNING: Fractional number of electrons per unit cell (from occupations).
 WARNING: Discrepancy between number of electron per unit cell from ifmax and from occupations.
 
 Started reading wavefunctions (WFN) with 897 state(s) at 14:23:16.
 [ 14:23:17 |   0% ] state   1 / 897.
 [ 14:23:17 |   0% ] state   3 / 897, remaining: 2 s.
 [ 14:23:17 |  10% ] state  90 / 897, remaining: 0 s.
 [ 14:23:17 |  20% ] state 180 / 897, remaining: 0 s.
 [ 14:23:17 |  30% ] state 270 / 897, remaining: 0 s.
 [ 14:23:17 |  40% ] state 359 / 897, remaining: 0 s.
 [ 14:23:17 |  50% ] state 449 / 897, remaining: 0 s.
 [ 14:23:17 |  60% ] state 539 / 897, remaining: 0 s.
 [ 14:23:17 |  70% ] state 628 / 897, remaining: 0 s.
 [ 14:23:17 |  80% ] state 718 / 897, remaining: 0 s.
 [ 14:23:17 |  90% ] state 808 / 897, remaining: 0 s.
 Finished reading wavefunctions (WFN) at 14:23:17.
 Elapsed time: 0 s.
 
 Initializing eps0mat.h5
 Screened Coulomb cutoff: 15.000 Ry
 Total number of bands: 1
 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  0.031250  0.034779
 
 Number of k-points in the full BZ of WFN (nfk): 32768

================================================================================
 14:23:17   Dealing with q =  0.000000  0.000000  0.031250                 1 / 1
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 249
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   31
 
 Number of k-points in the irreducible BZ(q) (nrk): 8720
 
 Started calculation of matrix elements with 8720 transition(s) at 14:23:19.
 [ 14:23:19 |   0% ] transition    1 / 8720.
 [ 14:23:19 |   0% ] transition    3 / 8720, remaining: 17 s.
 [ 14:23:21 |  10% ] transition  872 / 8720, remaining: 18 s.
 [ 14:23:23 |  20% ] transition 1744 / 8720, remaining: 17 s.
 [ 14:23:25 |  30% ] transition 2616 / 8720, remaining: 15 s.
 [ 14:23:28 |  40% ] transition 3488 / 8720, remaining: 13 s.
 [ 14:23:30 |  50% ] transition 4360 / 8720, remaining: 11 s.
 [ 14:23:33 |  60% ] transition 5232 / 8720, remaining: 9 s.
 [ 14:23:35 |  70% ] transition 6104 / 8720, remaining: 7 s.
 [ 14:23:38 |  80% ] transition 6976 / 8720, remaining: 5 s.
 [ 14:23:41 |  90% ] transition 7848 / 8720, remaining: 2 s.
 [ 14:23:44 | 100% ] transition 8720 / 8720, remaining: 0 s.
 Finished calculation of matrix elements at 14:23:44.
 Elapsed time: 25 s.
 
 Allocating Convergence Arrays of Dim           1
 
 Started building polarizability matrix with 32 processor(s) at 14:23:44.
 [ 14:23:44 |   0% ] processor  1 / 32.
 [ 14:23:44 |   6% ] processor  3 / 32, remaining: 2 s.
 [ 14:23:44 |   9% ] processor  4 / 32, remaining: 2 s.
 [ 14:23:44 |  19% ] processor  7 / 32, remaining: 1 s.
 [ 14:23:45 |  28% ] processor 10 / 32, remaining: 1 s.
 [ 14:23:45 |  38% ] processor 13 / 32, remaining: 1 s.
 [ 14:23:45 |  50% ] processor 17 / 32, remaining: 1 s.
 [ 14:23:45 |  59% ] processor 20 / 32, remaining: 1 s.
 [ 14:23:45 |  69% ] processor 23 / 32, remaining: 1 s.
 [ 14:23:45 |  78% ] processor 26 / 32, remaining: 0 s.
 [ 14:23:46 |  88% ] processor 29 / 32, remaining: 0 s.
 Finished building polarizability matrix at 14:23:46.
 Elapsed time: 2 s.
 
 q-pt      1: Head of Epsilon         =    5.245520163522065E+002
 q-pt      1: Epsilon(2,2)            =    1.001070952743629E+000
 q-pt      1: Head of Epsilon Inverse =    1.933130124032406E-003
 q-pt      1: Epsilon Inverse(2,2)    =    9.999080960282578E-001
 
 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:                         9.290           9.306           1
IRRBZ:                          2.030           2.026           1
SUBGRP:                        -0.000           0.000           1
RQSTAR:                         0.000           0.007        8720
GMAP:                           0.830           0.777        8720
GVEC:                          -0.000           0.000           1
INPUT:                          9.620           9.759           1
INPUT_Q:                       -0.000           0.000           1
INPUT(Q) I/O                    0.010           0.041        2692
INPUT(Q) COMM                   0.270           0.288        2692
GENWF:                         14.650          14.673        8720
GENWF (VAL):                    7.260           7.364        8720
GENWF (COND):                   7.340           7.279        8720
GENWF (C-Ekin):                 0.230           0.202        8720
GENWF (C-Sort):                 4.170           3.918        8720
JOB SETUP:                      0.000           0.009           1
Q LOOP SETUP:                  -0.000           0.000           1
INIT CUTOFF:                   -0.000           0.000           1
INIT SCALAPACK:                -0.000           0.002           1
INIT ARRAYS:                    2.030           2.026           1
MTXEL:                          9.550           9.696        8720
MTXEL (DENOM):                  0.000           0.006        8720
MTXEL (FFT):                    9.550           9.685        8720
MTXEL EXP(DENOM):               0.000           0.000           0
MTXEL EXP (FFT):                0.000           0.000           0
CHI SUM (TOTAL):                1.600           1.636           1
CHI SUM (COMM):                -0.000           0.001          32
CHI SUM (PREP):                 1.390           1.382          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 (dGEMM):                0.210           0.249          32
CHI SUM (HT):                   0.000           0.000           0
EPSINV (TOTAL):                 0.050           0.118           1
EPSINV (VCOUL):                 0.010           0.007           1
EPSINV (I/O)                    0.010           0.028           1
EPSINV (INVERT)                 0.030           0.082           1
EPS (I/O) COMM                  0.010           0.017           1
EPS (I/O) IO                    0.000           0.004           1
CONVERGE TESTS:                -0.000           0.004           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                        0.140           0.261       17440
FFT PUT                         0.170           0.248       17440
FFT PLAN                        2.870           2.812       26160
FFT EXEC                        5.470           5.456       26160
FFT MLTPLY                      0.220           0.230        8720
 
TOTAL:                         38.350          38.799
 
 
