
 BerkeleyGW trunk revision 6943
 Epsilon code, Complex version, run on 04-Jan-2016 at 13:21:46 -0800

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  |  __'./ /__\\[ /`\_| '' <  / /__\\ | |/ /__\\| \  | | |   _____ \ \/  \/ /  
 _| |__| | \__. | |   | |`\ \ | \___. | || \___. \ \/ / \ \.___| |  \  /\  /   
|_______/ \.__./[_]  [__|  \_] \.__./[___]\.__./  \  /   \.____./    \/  \/    
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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 8 MPI task(s)

 Compilation flags:
 - Compiler: GNU
 - Para. flags: MPI
 - Math  flags: USESCALAPACK, USEFFTW3
 - 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
 Highest occupied band (unshifted grid) = 4
 Valence max    (unshifted grid) = -.913392 eV
 Conduction min (unshifted grid) = 1.193065 eV
 Middle energy  (unshifted grid) = .139836 eV
 Fermi  energy  (unshifted grid) = .139836 eV

 Reading header of WFNq
 Highest occupied band (shifted grid) = 4

 Cutoff of the dielectric matrix (Ry): 10.00
 Total number of bands in the calculation: 8
 Number of fully occupied valence bands: 4
 Number of partially occ. conduction bands: 0
 Monkhorst-Pack q-grid for epsilon(q): 2 2 2

 Running with 2 valence pools
 Number of conduction bands per processor: 1
 Number of valence bands per processor: 2

 Memory available:     769.8 MB per PE
 Memory required for execution:    0.7 MB per PE
 Memory required for vcoul:    0.0 MB per PE

 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


 Started reading wavefunctions (WFN) with 32 state(s) at 13:21:46.
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 Finished reading wavefunctions (WFN) at 13:21:46.
 Elapsed time: 0 s.

 Screened Coulomb cutoff: 10.000 Ry
 Total number of bands: 8
 Number of q-points: 3

 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| =  0.001000  0.000000  0.000000  0.001019
 Q  and |Q|  =  0.000000  0.000000  0.500000  0.509324
 Q  and |Q|  =  0.000000  0.500000  0.500000  0.588117

 You have a slightly shifted q0 vector and a semiconductor.
 So reading from WFNq.
 Reading header of WFNq
 Highest occupied band (shifted grid) = 4

 Started reading wavefunctions (WFNq) with 40 state(s) at 13:21:46.
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 Finished reading wavefunctions (WFNq) at 13:21:46.
 Elapsed time: 0 s.


 Crystal k+q WFs read from WFNq
 Number of k-points in the full BZ of WFN (nfk): 32

================================================================================
 13:21:46   Dealing with q =  0.001000  0.000000  0.000000                 1 / 3
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 169

 BLACS processor grid:   2 x   4; BLOCKSIZE =   32

 WARNING: ScaLAPACK layout is not well load-balanced.
 Max number of elements owned by one task is:       6144.
 Number of k-points in the irreducible BZ(q) (nrk): 10

 Started calculation of matrix elements with 20 transition(s) at 13:21:46.
 [ 13:21:46 |   0% ] transition  1 / 20.
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 [ 13:21:46 |  95% ] transition 20 / 20, remaining: 0 s.
 Finished calculation of matrix elements at 13:21:46.
 Elapsed time: 0 s.

 Allocating Convergence Arrays of Dim           4

 Started building polarizability matrix with 8 processor(s) at 13:21:46.
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 [ 13:21:46 |  88% ] processor 8 / 8, remaining: 0 s.
 Finished building polarizability matrix at 13:21:46.
 Elapsed time: 0 s.

 q-pt      1: Head of Epsilon         =    2.943615485281095E+001   3.824084362617401E-017
 q-pt      1: Epsilon(2,2)            =    1.328224434105603E+000  -1.149658677735539E-018
 q-pt      1: Head of Epsilon Inverse =    3.818728704569563E-002  -5.336307567702092E-020
 q-pt      1: Epsilon Inverse(2,2)    =    7.757261390627543E-001  -4.878909776184770E-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

 Started writing matrix with 169 column(s) at 13:21:46.
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 Finished writing matrix at 13:21:46.
 Elapsed time: 0 s.

 Ok

================================================================================
 13:21:46   Dealing with q =  0.000000  0.000000  0.500000                 2 / 3
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 168

 BLACS processor grid:   2 x   4; BLOCKSIZE =   32

 WARNING: ScaLAPACK layout is not well load-balanced.
 Max number of elements owned by one task is:       6144.
 Number of k-points in the irreducible BZ(q) (nrk): 10

 Started calculation of matrix elements with 20 transition(s) at 13:21:46.
 [ 13:21:46 |   0% ] transition  1 / 20.
 [ 13:21:46 |   5% ] transition  2 / 20.
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 [ 13:21:46 |  95% ] transition 20 / 20, remaining: 0 s.
 Finished calculation of matrix elements at 13:21:46.
 Elapsed time: 0 s.

 Allocating Convergence Arrays of Dim           4

 Started building polarizability matrix with 8 processor(s) at 13:21:46.
 [ 13:21:46 |   0% ] processor 1 / 8.
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 [ 13:21:46 |  88% ] processor 8 / 8, remaining: 0 s.
 Finished building polarizability matrix at 13:21:46.
 Elapsed time: 0 s.

 q-pt      2: Head of Epsilon         =    2.659338121362304E+000  -4.464271451585677E-017
 q-pt      2: Epsilon(2,2)            =    2.659338142215870E+000  -7.878126091033548E-018
 q-pt      2: Head of Epsilon Inverse =    4.254011889699800E-001   6.071532165918825E-018
 q-pt      2: Epsilon Inverse(2,2)    =    4.254011859545789E-001   4.011548038196366E-018

 Writing dielectric matrix to file

 Started writing matrix with 168 column(s) at 13:21:46.
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 [ 13:21:46 |   1% ] column   3 / 168, remaining: 0 s.
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 Finished writing matrix at 13:21:46.
 Elapsed time: 0 s.

 Ok

================================================================================
 13:21:46   Dealing with q =  0.000000  0.500000  0.500000                 3 / 3
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 150

 BLACS processor grid:   2 x   4; BLOCKSIZE =   32

 WARNING: ScaLAPACK layout is not well load-balanced.
 Max number of elements owned by one task is:       4644.
 Number of k-points in the irreducible BZ(q) (nrk): 6

 Started calculation of matrix elements with 12 transition(s) at 13:21:46.
 [ 13:21:46 |   0% ] transition  1 / 12.
 [ 13:21:46 |   8% ] transition  2 / 12.
 [ 13:21:46 |  17% ] transition  3 / 12, remaining: 0 s.
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 [ 13:21:46 |  83% ] transition 11 / 12, remaining: 0 s.
 [ 13:21:46 |  92% ] transition 12 / 12, remaining: 0 s.
 Finished calculation of matrix elements at 13:21:46.
 Elapsed time: 0 s.

 Allocating Convergence Arrays of Dim           4

 Started building polarizability matrix with 8 processor(s) at 13:21:46.
 [ 13:21:46 |   0% ] processor 1 / 8.
 [ 13:21:46 |  13% ] processor 2 / 8.
 [ 13:21:46 |  25% ] processor 3 / 8, remaining: 0 s.
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 [ 13:21:46 |  75% ] processor 7 / 8, remaining: 0 s.
 [ 13:21:46 |  88% ] processor 8 / 8, remaining: 0 s.
 Finished building polarizability matrix at 13:21:46.
 Elapsed time: 0 s.

 q-pt      3: Head of Epsilon         =    2.508924780834283E+000   3.077393004309980E-020
 q-pt      3: Epsilon(2,2)            =    2.508924780834283E+000  -5.108472387154566E-018
 q-pt      3: Head of Epsilon Inverse =    4.338806656312481E-001  -8.502703803066423E-019
 q-pt      3: Epsilon Inverse(2,2)    =    4.338806656312482E-001   3.203863833574318E-019

 Writing dielectric matrix to file

 Started writing matrix with 150 column(s) at 13:21:46.
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 [ 13:21:46 |  99% ] column 150 / 150, remaining: 0 s.
 Finished writing matrix at 13:21:46.
 Elapsed time: 0 s.

 Ok


                              CPU (s)        WALL (s)           #

FULLBZ:                         0.000           0.000           1
IRRBZ:                          0.000           0.000           3
SUBGRP:                         0.000           0.000           3
RQSTAR:                         0.000           0.000          26
GMAP:                           0.003           0.003          26
GVEC:                           0.000           0.000           3
INPUT:                          0.009           0.018           1
INPUT_Q:                        0.002           0.002           1
INPUT(Q) I/O                    0.001           0.002         142
INPUT(Q) COMM                   0.001           0.002         142
GENWF:                          0.010           0.011          52
GENWF (VAL):                    0.005           0.007          52
GENWF (COND):                   0.005           0.004          26
GENWF (C-Ekin):                 0.000           0.001          26
GENWF (C-Sort):                 0.003           0.003          26
JOB SETUP:                      0.001           0.001           1
Q LOOP SETUP:                   0.000           0.000           3
INIT CUTOFF:                    0.000           0.000           3
INIT SCALAPACK:                 0.002           0.003           3
INIT ARRAYS:                    0.000           0.000           3
MTXEL:                          0.023           0.024          52
MTXEL (DENOM):                  0.000           0.000          52
MTXEL (FFT):                    0.023           0.024          52
MTXEL EXP(DENOM):               0.000           0.000           0
MTXEL EXP (FFT):                0.000           0.000           0
CHI SUM (TOTAL):                0.016           0.016           3
CHI SUM (COMM):                 0.003           0.007          24
CHI SUM (PREP):                 0.002           0.000          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):                0.010           0.007          24
CHI SUM (HT):                   0.000           0.000           0
EPSINV (TOTAL):                 0.054           0.073           3
EPSINV (VCOUL):                 0.000           0.000           3
EPSINV (I/O)                    0.027           0.036           3
EPSINV (INVERT)                 0.024           0.036           3
EPS (I/O) COMM                  0.000           0.000           0
EPS (I/O) IO                    0.000           0.000           0
CONVERGE TESTS:                 0.000           0.000           3
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                        0.001           0.000         104
FFT PUT                         0.001           0.001         104
FFT PLAN                        0.013           0.019         156
FFT EXEC                        0.005           0.003         156
FFT MLTPLY                      0.001           0.000          52

TOTAL:                          0.125           0.155


