
 BerkeleyGW trunk revision 6984
 Epsilon code, Real version, run on 15-Apr-2016 at 15:40:06 -0700

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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 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
 Highest occupied band (unshifted grid) = 4
 Valence max    (unshifted grid) = 5.809704 eV
 Conduction min (unshifted grid) = 6.776822 eV
 Middle energy  (unshifted grid) = 6.293263 eV
 Fermi  energy  (unshifted grid) = 6.293263 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: 29
 Number of fully occupied valence bands: 4
 Number of partially occ. conduction bands: 0
 Monkhorst-Pack q-grid for epsilon(q): 5 5 5
 
 Running with 2 valence pools
 Number of conduction bands per processor: 2
 Number of valence bands per processor: 2

 Memory available:    3931.1 MB per PE
 Memory required for execution:    4.2 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 = 1.220148 Ry

 
 Started reading wavefunctions (WFN) with 551 state(s) at 15:40:06.
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 Finished reading wavefunctions (WFN) at 15:40:06.
 Elapsed time: 0 s.
 
 Initializing eps0mat.h5
 Initializing epsmat.h5
 Screened Coulomb cutoff: 10.000 Ry
 Total number of bands: 29
 Number of q-points: 10

 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  0.001000  0.001061
 Q  and |Q|  =  0.000000  0.000000  0.200000  0.212115
 Q  and |Q|  =  0.000000  0.000000  0.400000  0.424231
 Q  and |Q|  =  0.000000  0.200000  0.200000  0.244930
 Q  and |Q|  =  0.000000  0.200000  0.400000  0.406170
 Q  and |Q|  =  0.000000  0.200000  0.600000  0.599953
 Q  and |Q|  =  0.000000  0.200000  0.800000  0.803056
 Q  and |Q|  =  0.000000  0.400000  0.400000  0.489860
 Q  and |Q|  =  0.000000  0.400000  0.600000  0.636346
 Q  and |Q|  =  0.200000  0.400000  0.600000  0.547680
 
 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 440 state(s) at 15:40:06.
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 Finished reading wavefunctions (WFNq) at 15:40:06.
 Elapsed time: 0 s.
 

 Crystal k+q WFs read from WFNq
 Number of k-points in the full BZ of WFN (nfk): 500

================================================================================
 15:40:06   Dealing with q =  0.000000  0.000000  0.001000                1 / 10
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 137
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   17
 
 Number of k-points in the irreducible BZ(q) (nrk): 110
 
 Started calculation of matrix elements with 220 transition(s) at 15:40:06.
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 [ 15:40:07 | 100% ] transition 220 / 220, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:07.
 Elapsed time: 0 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:07.
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 Finished building polarizability matrix at 15:40:07.
 Elapsed time: 0 s.
 
 q-pt      1: Head of Epsilon         =    1.401461616353188E+001
 q-pt      1: Epsilon(2,2)            =    1.769464590111728E+000
 q-pt      1: Head of Epsilon Inverse =    7.959225034268450E-002
 q-pt      1: Epsilon Inverse(2,2)    =    5.972802655836255E-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

================================================================================
 15:40:07   Dealing with q =  0.000000  0.000000  0.200000                2 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 150
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 110
 
 Started calculation of matrix elements with 220 transition(s) at 15:40:07.
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 [ 15:40:08 | 100% ] transition 220 / 220, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:08.
 Elapsed time: 0 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:08.
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 Finished building polarizability matrix at 15:40:08.
 Elapsed time: 0 s.
 
 q-pt      2: Head of Epsilon         =    8.318077654544563E+000
 q-pt      2: Epsilon(2,2)            =    2.155697241021084E+000
 q-pt      2: Head of Epsilon Inverse =    1.364138251107555E-001
 q-pt      2: Epsilon Inverse(2,2)    =    5.106147065750175E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:08   Dealing with q =  0.000000  0.000000  0.400000                3 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 147
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 110
 
 Started calculation of matrix elements with 220 transition(s) at 15:40:08.
 [ 15:40:08 |   0% ] transition   1 / 220.
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 [ 15:40:08 |  90% ] transition 198 / 220, remaining: 0 s.
 [ 15:40:08 | 100% ] transition 220 / 220, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:08.
 Elapsed time: 0 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:08.
 [ 15:40:08 |   0% ] processor  1 / 32.
 [ 15:40:08 |   6% ] processor  3 / 32, remaining: 0 s.
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 Finished building polarizability matrix at 15:40:08.
 Elapsed time: 0 s.
 
 q-pt      3: Head of Epsilon         =    4.351010478801792E+000
 q-pt      3: Epsilon(2,2)            =    2.834353184418319E+000
 q-pt      3: Head of Epsilon Inverse =    2.609425425768824E-001
 q-pt      3: Epsilon Inverse(2,2)    =    3.948761885868223E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:08   Dealing with q =  0.000000  0.200000  0.200000                4 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 149
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 75
 
 Started calculation of matrix elements with 150 transition(s) at 15:40:08.
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 [ 15:40:08 |  99% ] transition 150 / 150, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:08.
 Elapsed time: 0 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:08.
 [ 15:40:08 |   0% ] processor  1 / 32.
 [ 15:40:08 |   6% ] processor  3 / 32, remaining: 0 s.
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 [ 15:40:08 |  88% ] processor 29 / 32, remaining: 0 s.
 Finished building polarizability matrix at 15:40:08.
 Elapsed time: 0 s.
 
 q-pt      4: Head of Epsilon         =    8.124586362185983E+000
 q-pt      4: Epsilon(2,2)            =    2.006142494145744E+000
 q-pt      4: Head of Epsilon Inverse =    1.354628174274156E-001
 q-pt      4: Epsilon Inverse(2,2)    =    5.296222702591292E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:08   Dealing with q =  0.000000  0.200000  0.400000                5 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 145
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 275
 
 Started calculation of matrix elements with 550 transition(s) at 15:40:08.
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 [ 15:40:09 |  90% ] transition 495 / 550, remaining: 0 s.
 [ 15:40:09 | 100% ] transition 550 / 550, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:09.
 Elapsed time: 1 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:09.
 [ 15:40:09 |   0% ] processor  1 / 32.
 [ 15:40:09 |   6% ] processor  3 / 32, remaining: 0 s.
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 [ 15:40:09 |  88% ] processor 29 / 32, remaining: 0 s.
 Finished building polarizability matrix at 15:40:09.
 Elapsed time: 0 s.
 
 q-pt      5: Head of Epsilon         =    5.131681771216374E+000
 q-pt      5: Epsilon(2,2)            =    2.585628367362547E+000
 q-pt      5: Head of Epsilon Inverse =    2.143685595475049E-001
 q-pt      5: Epsilon Inverse(2,2)    =    4.186746584235934E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:09   Dealing with q =  0.000000  0.200000  0.600000                6 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 149
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 275
 
 Started calculation of matrix elements with 550 transition(s) at 15:40:09.
 [ 15:40:09 |   0% ] transition   1 / 550.
 [ 15:40:09 |   0% ] transition   3 / 550, remaining: 1 s.
 [ 15:40:10 |  10% ] transition  55 / 550, remaining: 1 s.
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 [ 15:40:10 |  30% ] transition 165 / 550, remaining: 1 s.
 [ 15:40:10 |  40% ] transition 220 / 550, remaining: 1 s.
 [ 15:40:10 |  50% ] transition 275 / 550, remaining: 0 s.
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 [ 15:40:10 |  70% ] transition 385 / 550, remaining: 0 s.
 [ 15:40:10 |  80% ] transition 440 / 550, remaining: 0 s.
 [ 15:40:10 |  90% ] transition 495 / 550, remaining: 0 s.
 [ 15:40:10 | 100% ] transition 550 / 550, remaining: 0 s.
 Finished calculation of matrix elements at 15:40:10.
 Elapsed time: 1 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:10.
 [ 15:40:10 |   0% ] processor  1 / 32.
 [ 15:40:10 |   6% ] processor  3 / 32, remaining: 0 s.
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 Finished building polarizability matrix at 15:40:10.
 Elapsed time: 0 s.
 
 q-pt      6: Head of Epsilon         =    3.738065394664863E+000
 q-pt      6: Epsilon(2,2)            =    3.271434933642694E+000
 q-pt      6: Head of Epsilon Inverse =    2.940886134410955E-001
 q-pt      6: Epsilon Inverse(2,2)    =    3.341209005373159E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:10   Dealing with q =  0.000000  0.200000  0.800000                7 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 144
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   18
 
 Number of k-points in the irreducible BZ(q) (nrk): 140
 
 Started calculation of matrix elements with 280 transition(s) at 15:40:10.
 [ 15:40:10 |   0% ] transition   1 / 280.
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 Finished calculation of matrix elements at 15:40:11.
 Elapsed time: 1 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:11.
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 Finished building polarizability matrix at 15:40:11.
 Elapsed time: 0 s.
 
 q-pt      7: Head of Epsilon         =    6.011390976270572E+000
 q-pt      7: Epsilon(2,2)            =    2.362566572119829E+000
 q-pt      7: Head of Epsilon Inverse =    1.847698064731963E-001
 q-pt      7: Epsilon Inverse(2,2)    =    4.552012876357133E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:11   Dealing with q =  0.000000  0.400000  0.400000                8 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 141
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   17
 
 Number of k-points in the irreducible BZ(q) (nrk): 75
 
 Started calculation of matrix elements with 150 transition(s) at 15:40:11.
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 Finished calculation of matrix elements at 15:40:11.
 Elapsed time: 0 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:11.
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 Finished building polarizability matrix at 15:40:11.
 Elapsed time: 0 s.
 
 q-pt      8: Head of Epsilon         =    4.148547532833447E+000
 q-pt      8: Epsilon(2,2)            =    2.621890254740635E+000
 q-pt      8: Head of Epsilon Inverse =    2.609949837704468E-001
 q-pt      8: Epsilon Inverse(2,2)    =    4.090891332139305E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:11   Dealing with q =  0.000000  0.400000  0.600000                9 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 134
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   16
 
 Number of k-points in the irreducible BZ(q) (nrk): 140
 
 Started calculation of matrix elements with 280 transition(s) at 15:40:11.
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 Finished calculation of matrix elements at 15:40:12.
 Elapsed time: 1 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:12.
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 Finished building polarizability matrix at 15:40:12.
 Elapsed time: 0 s.
 
 q-pt      9: Head of Epsilon         =    3.149934654019221E+000
 q-pt      9: Epsilon(2,2)            =    3.149934654019221E+000
 q-pt      9: Head of Epsilon Inverse =    3.442494897735964E-001
 q-pt      9: Epsilon Inverse(2,2)    =    3.442494897735964E-001

 Writing dielectric matrix to file
 Ok

================================================================================
 15:40:15   Dealing with q =  0.200000  0.400000  0.600000               10 / 10
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 142
 
 BLACS processor grid:   4 x   8; BLOCKSIZE =   17
 
 Number of k-points in the irreducible BZ(q) (nrk): 250
 
 Started calculation of matrix elements with 500 transition(s) at 15:40:15.
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 Finished calculation of matrix elements at 15:40:16.
 Elapsed time: 1 s.
 
 Allocating Convergence Arrays of Dim          25
 
 Started building polarizability matrix with 32 processor(s) at 15:40:16.
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 Finished building polarizability matrix at 15:40:16.
 Elapsed time: 0 s.
 
 q-pt     10: Head of Epsilon         =    3.810863350714349E+000
 q-pt     10: Epsilon(2,2)            =    2.738761745175228E+000
 q-pt     10: Head of Epsilon Inverse =    2.868123767844060E-001
 q-pt     10: Epsilon Inverse(2,2)    =    3.962931436278888E-001

 Writing dielectric matrix to file
 Ok

 
                              CPU (s)        WALL (s)           #
 
FULLBZ:                         0.010           0.008           1
IRRBZ:                          0.000           0.031          10
SUBGRP:                         0.000           0.000          10
RQSTAR:                         0.010           0.001        1560
GMAP:                           0.090           0.092        1560
GVEC:                           0.010           0.003          10
INPUT:                          0.020           0.323           1
INPUT_Q:                        0.010           0.019           1
INPUT(Q) I/O                   -0.000           0.018        1361
INPUT(Q) COMM                   0.010           0.007        1361
GENWF:                          1.440           1.440        3120
GENWF (VAL):                    0.820           0.753        3120
GENWF (COND):                   0.620           0.681        1560
GENWF (C-Ekin):                 0.020           0.038        1560
GENWF (C-Sort):                 0.500           0.554        1560
JOB SETUP:                     -0.000           0.012           1
Q LOOP SETUP:                   0.000           0.000          10
INIT CUTOFF:                    0.000           0.000          10
INIT SCALAPACK:                 0.000           0.010          10
INIT ARRAYS:                    0.000           0.031          10
MTXEL:                          3.710           3.768        3120
MTXEL (DENOM):                  0.010           0.005        6240
MTXEL (FFT):                    3.710           3.767        3120
MTXEL EXP(DENOM):               0.000           0.000           0
MTXEL EXP (FFT):                0.000           0.000           0
CHI SUM (TOTAL):                0.330           0.352          10
CHI SUM (COMM):                -0.000           0.018         320
CHI SUM (PREP):                 0.290           0.292         320
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):                0.040           0.039         320
CHI SUM (HT):                   0.000           0.000           0
EPSINV (TOTAL):                 0.220           3.543          10
EPSINV (VCOUL):                -0.000           0.001          10
EPSINV (I/O)                    0.090           3.381          10
EPSINV (INVERT)                 0.120           0.160          10
EPS (I/O) COMM                  0.060           0.144          10
EPS (I/O) IO                    0.010           0.236          10
CONVERGE TESTS:                 0.000           0.007          10
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                        0.060           0.052        9360
FFT PUT                         0.060           0.096        9360
FFT PLAN                        1.800           1.726       15600
FFT EXEC                        1.530           1.665       15600
FFT MLTPLY                      0.180           0.098        6240
 
TOTAL:                          5.860           9.654
 
 
