
 BerkeleyGW trunk revision 7237
 Epsilon code, Complex version, run on 13-Mar-2018 at 11:05:12 -0700

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|_______/ \.__./[_]  [__|  \_] \.__./[___]\.__./  \  /   \.____./    \/  \/    
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--------------------------------------------------------------------------------
 Please cite the following papers when using results from BerkeleyGW:

 F. H. da Jornada, J. Deslippe, D. Vigil-Fowler, J. I. Mustafa, T. Rangel,
 F. Bruneval, F. Liu, D. Y. Qiu, D. A. Strubbe, G. Samsonidze, J. Lischner,
 C. Yang, J. B. Neaton, and S. G. Louie, In preparation. (2016)

 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: 4
 Number of threads used for sorting routines: 1

 Compilation flags:
 - Compiler: INTEL
 - Para. flags: MPI, OMP
 - Math  flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5
 - Debug flags: 

 Running with verbosity level 1 (default).

 We will start a new calculation from scratch.

 Experimental Features:
  - FFTs Optimization Level: 0
  - 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 Slab

 Reading header of WFN
 Highest occupied band (unshifted grid) = 4
 Valence max    (unshifted grid) = -2.573330 eV
 Conduction min (unshifted grid) = 1.518111 eV
 Middle energy  (unshifted grid) = -.527610 eV
 Fermi  energy  (unshifted grid) = -.527610 eV

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

 Calculation parameters:
 - Cutoff of the dielectric matrix (Ry): 3.00
 - Total number of bands in the calculation: 14
 - Number of fully occupied valence bands: 4
 - Number of partially occ. conduction bands: 0
 - Monkhorst-Pack q-grid for epsilon(q): 5 5 1
 
 Running with 2 valence pools
 Number of conduction bands per processor: 1
 Number of valence bands per processor: 2

 Memory available: 3839.5 MB per PE
 Memory required for execution: 1.1 MB per PE
 Memory required for vcoul: .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 = 1.046689 Ry

 
 Started reading wavefunctions (WFN) with 98 state(s) at 11:05:13.
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 Finished reading wavefunctions (WFN) at 11:05:13.
 Elapsed time: 0 s.
 
 Initializing eps0mat.h5
 Initializing epsmat.h5
 - Screened Coulomb cutoff: 3.000 Ry
 - Total number of bands: 14
 - Number of q-points: 7

 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  0.001000  0.000000  0.002656
 Q  and |Q|  =  0.000000  0.200000  0.000000  0.306644
 Q  and |Q|  =  0.000000  0.400000  0.000000  0.613288
 Q  and |Q|  =  0.000000  0.600000  0.000000  0.919932
 Q  and |Q|  =  0.000000  0.800000  0.000000  1.226576
 Q  and |Q|  =  0.200000  0.200000  0.000000  0.531123
 Q  and |Q|  =  0.200000  0.400000  0.000000  0.811304

 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 100 state(s) at 11:05:13.
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 Finished reading wavefunctions (WFNq) at 11:05:13.
 Elapsed time: 0 s.
 
 Summary of the WFN files:
 - Number of k-points in WFN: 7
 - Number of k-points in WFNq: 25
 - Number of k-points in the full BZ of WFN: 25

================================================================================
 11:05:13   Dealing with q =  0.001000  0.001000  0.000000                 1 / 7
================================================================================

 This is the special q->0 point.
 Rank of the polarizability matrix (nmtx): 41
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    6
 
 Number of k-points in the irreducible BZ(q) (nrk): 25
 
 Started calculation of matrix elements with 50 transition(s) at 11:05:13.
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 [ 11:05:14 |  98% ] transition 50 / 50, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:14.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:14.
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 Finished building polarizability matrix at 11:05:14.
 Elapsed time: 0 s.
 
 q-pt      1: Head of Epsilon         =    1.045225770333904E+000   1.831013240586735E-019
 q-pt      1: Epsilon(2,2)            =    1.965355839048528E+000  -5.288256511398615E-018
 q-pt      1: Head of Epsilon Inverse =    9.590840049102450E-001  -2.221397735685131E-019
 q-pt      1: Epsilon Inverse(2,2)    =    6.453022473565257E-001  -1.131086873550638E-018
 
 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

================================================================================
 11:05:15   Dealing with q =  0.000000  0.200000  0.000000                 2 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 34
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 15
 
 Started calculation of matrix elements with 30 transition(s) at 11:05:15.
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 [ 11:05:15 |  97% ] transition 30 / 30, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:15.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:15.
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 Finished building polarizability matrix at 11:05:15.
 Elapsed time: 0 s.
 
 q-pt      2: Head of Epsilon         =    2.013901793962451E+000  -1.236991093332245E-018
 q-pt      2: Epsilon(2,2)            =    1.696950969852093E+000   1.209606202033475E-018
 q-pt      2: Head of Epsilon Inverse =    6.636544059202696E-001  -1.989634275358998E-018
 q-pt      2: Epsilon Inverse(2,2)    =    7.324761217571683E-001  -1.300960437405762E-018

 Writing dielectric matrix to file
 Ok

================================================================================
 11:05:15   Dealing with q =  0.000000  0.400000  0.000000                 3 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 32
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 15
 
 Started calculation of matrix elements with 30 transition(s) at 11:05:15.
 [ 11:05:15 |   0% ] transition  1 / 30.
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 [ 11:05:15 |  97% ] transition 30 / 30, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:15.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:15.
 [ 11:05:15 |   0% ] processor  1 / 24.
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 Finished building polarizability matrix at 11:05:15.
 Elapsed time: 0 s.
 
 q-pt      3: Head of Epsilon         =    1.536012508308744E+000   3.075362461807986E-018
 q-pt      3: Epsilon(2,2)            =    1.434416695331382E+000  -8.781335517385776E-019
 q-pt      3: Head of Epsilon Inverse =    7.886746775866866E-001   1.089271214255573E-018
 q-pt      3: Epsilon Inverse(2,2)    =    8.125067009483652E-001   6.421791571566486E-019

 Writing dielectric matrix to file
 Ok

================================================================================
 11:05:16   Dealing with q =  0.000000  0.600000  0.000000                 4 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 32
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 15
 
 Started calculation of matrix elements with 30 transition(s) at 11:05:16.
 [ 11:05:16 |   0% ] transition  1 / 30.
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 [ 11:05:16 |  87% ] transition 27 / 30, remaining: 0 s.
 [ 11:05:16 |  97% ] transition 30 / 30, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:16.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:16.
 [ 11:05:16 |   0% ] processor  1 / 24.
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 Finished building polarizability matrix at 11:05:16.
 Elapsed time: 0 s.
 
 q-pt      4: Head of Epsilon         =    1.536012500045103E+000   1.572949149043993E-018
 q-pt      4: Epsilon(2,2)            =    1.434416690783158E+000   1.557314970661384E-018
 q-pt      4: Head of Epsilon Inverse =    7.886746797871441E-001  -6.780685071789728E-019
 q-pt      4: Epsilon Inverse(2,2)    =    8.125067019273948E-001  -5.892534463975379E-020

 Writing dielectric matrix to file
 Ok

================================================================================
 11:05:16   Dealing with q =  0.000000  0.800000  0.000000                 5 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 34
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 15
 
 Started calculation of matrix elements with 30 transition(s) at 11:05:16.
 [ 11:05:16 |   0% ] transition  1 / 30.
 [ 11:05:16 |   7% ] transition  3 / 30, remaining: 0 s.
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 [ 11:05:16 |  87% ] transition 27 / 30, remaining: 0 s.
 [ 11:05:16 |  97% ] transition 30 / 30, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:16.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:16.
 [ 11:05:16 |   0% ] processor  1 / 24.
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 Finished building polarizability matrix at 11:05:16.
 Elapsed time: 0 s.
 
 q-pt      5: Head of Epsilon         =    2.013901824235070E+000   2.781558350411969E-018
 q-pt      5: Epsilon(2,2)            =    1.696950982882631E+000   1.529189658820729E-018
 q-pt      5: Head of Epsilon Inverse =    6.636544021958516E-001  -1.389880801599267E-018
 q-pt      5: Epsilon Inverse(2,2)    =    7.324761203644270E-001  -1.813447738987652E-019

 Writing dielectric matrix to file
 Ok

================================================================================
 11:05:16   Dealing with q =  0.200000  0.200000  0.000000                 6 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 33
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 25
 
 Started calculation of matrix elements with 50 transition(s) at 11:05:16.
 [ 11:05:16 |   0% ] transition  1 / 50.
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 [ 11:05:16 |  98% ] transition 50 / 50, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:16.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:16.
 [ 11:05:16 |   0% ] processor  1 / 24.
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 Finished building polarizability matrix at 11:05:16.
 Elapsed time: 0 s.
 
 q-pt      6: Head of Epsilon         =    1.640583892250601E+000   5.322911998545645E-018
 q-pt      6: Epsilon(2,2)            =    1.505803746499387E+000  -1.700158940869621E-018
 q-pt      6: Head of Epsilon Inverse =    7.622987179918604E-001  -3.417687789032171E-018
 q-pt      6: Epsilon Inverse(2,2)    =    7.914652846355290E-001  -5.626174416893246E-020

 Writing dielectric matrix to file
 Ok

================================================================================
 11:05:16   Dealing with q =  0.200000  0.400000  0.000000                 7 / 7
================================================================================

 This is a regular non-zero q-point.
 Rank of the polarizability matrix (nmtx): 32
 
 BLACS processor grid:   4 x   6; BLOCKSIZE =    5
 
 Number of k-points in the irreducible BZ(q) (nrk): 25
 
 Started calculation of matrix elements with 50 transition(s) at 11:05:16.
 [ 11:05:16 |   0% ] transition  1 / 50.
 [ 11:05:16 |   4% ] transition  3 / 50, remaining: 0 s.
 [ 11:05:16 |   8% ] transition  5 / 50, remaining: 0 s.
 [ 11:05:16 |  18% ] transition 10 / 50, remaining: 0 s.
 [ 11:05:16 |  28% ] transition 15 / 50, remaining: 0 s.
 [ 11:05:16 |  38% ] transition 20 / 50, remaining: 0 s.
 [ 11:05:16 |  48% ] transition 25 / 50, remaining: 0 s.
 [ 11:05:16 |  58% ] transition 30 / 50, remaining: 0 s.
 [ 11:05:16 |  68% ] transition 35 / 50, remaining: 0 s.
 [ 11:05:16 |  78% ] transition 40 / 50, remaining: 0 s.
 [ 11:05:16 |  88% ] transition 45 / 50, remaining: 0 s.
 [ 11:05:16 |  98% ] transition 50 / 50, remaining: 0 s.
 Finished calculation of matrix elements at 11:05:16.
 Elapsed time: 0 s.
 
 Preparing simple convergence tests with 10 unoccupied bands.
 
 Started building polarizability matrix with 24 processor(s) at 11:05:16.
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 [ 11:05:16 |   8% ] processor  3 / 24, remaining: 0 s.
 [ 11:05:16 |  17% ] processor  5 / 24, remaining: 0 s.
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 [ 11:05:16 |  38% ] processor 10 / 24, remaining: 0 s.
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 [ 11:05:16 |  58% ] processor 15 / 24, remaining: 0 s.
 [ 11:05:16 |  67% ] processor 17 / 24, remaining: 0 s.
 [ 11:05:16 |  79% ] processor 20 / 24, remaining: 0 s.
 [ 11:05:16 |  88% ] processor 22 / 24, remaining: 0 s.
 [ 11:05:16 |  96% ] processor 24 / 24, remaining: 0 s.
 Finished building polarizability matrix at 11:05:16.
 Elapsed time: 0 s.
 
 q-pt      7: Head of Epsilon         =    1.343161797111907E+000  -9.536611728975756E-019
 q-pt      7: Epsilon(2,2)            =    1.343161796637730E+000   5.948259517506451E-018
 q-pt      7: Head of Epsilon Inverse =    8.393998489867887E-001  -3.175568558284625E-019
 q-pt      7: Epsilon Inverse(2,2)    =    8.393998474910788E-001  -4.443949064285304E-018

 Writing dielectric matrix to file
 Ok

 
 Timing information
 
                             CPU (s)        WALL (s)          #
 - Eps (I/O) Comm:
                 (root)        0.080           0.842          7
 - Eps (I/O) IO:
                 (root)        0.030           0.103          7
 - Input I/O:
                 (root)        0.010           0.078        239
 - Input Comm:
                 (root)        0.010           0.009        239
 - Fft Zero:
                 (root)        0.030           0.025        540
 - Fft Put:
                 (root)        0.020           0.014        540
 - Fft Plan:
                 (root)        0.820           0.214        810
 - Fft Exec:
                 (root)        0.160           0.334        810
 - Fft Mltply:
                 (root)        0.090           0.011        270
 - Fft Conjg:
                 (root)        0.030           0.007        270
 - Fft Get:
                 (root)        0.080           0.007        270
 - INPUT:
                 (root)        0.050           1.457          1
 - INPUT_Q:
                 (root)        0.010           0.070          1
 - FULLBZ:
                 (root)       -0.000           0.021          1
 - GVEC:
                 (root)        0.010           0.007          7
 - SUBGRP:
                 (root)        0.000           0.000          7
 - IRRBZ:
                 (root)        0.000           0.013          7
 - GENWF:
                 (root)        0.970           0.441        270
 - MTXEL:
                 (root)        1.460           0.767        270
 - RQSTAR:
                 (root)        0.000           0.003        135
 - GMAP:
                 (root)        0.220           0.024        135
 - EPSINV (TOTAL):
                 (root)        0.000           0.000         14
 - CHI SUM (COMM):
                 (root)        0.050           0.009        168
 - CHI SUM (TOTAL):
                 (root)        0.410           0.257          7
 - GENWF (VAL):
                 (root)        0.790           0.265        270
 - GENWF (COND):
                 (root)        0.140           0.166        135
 - EPSINV (VCOUL):
                 (root)        0.010           0.004          7
 - JOB SETUP:
                 (root)       -0.000           0.067          1
 - Q LOOP SETUP:
                 (root)        0.000           0.001          7
 - INIT CUTOFF:
                 (root)        0.000           0.001          7
 - INIT SCALAPACK:
                 (root)        0.000           0.037          7
 - INIT ARRAYS:
                 (root)        0.010           0.032          7
 - CONVERGE TESTS:
                 (root)       -0.000           0.010          7
 - MTXEL (DENOM):
                 (root)        0.010           0.002        270
 - MTXEL (FFT):
                 (root)        1.450           0.762        270
 - GENWF (Ekin):
                 (root)        0.090           0.021        270
 - GENWF (Sort):
                 (root)        0.630           0.341        270
 - CHI SUM (zGEMM):
                 (root)        0.030           0.149        168
 - CHI SUM (PREP):
                 (root)        0.060           0.036        168
 - CHI SUM (ARRAY ALLOC):
                 (root)        0.020           0.009        168
 - EPSINV (I/O):
                 (root)        0.150           1.095          7
 - EPSINV (INVERT):
                 (root)        0.110           0.410          7
 - CHI SUM (BAR):
                 (root)       -0.000           0.003          7
 - FFT MLTPLY:
                 (root)        0.020           0.012        270
 - TOTAL:
                 (root)        3.710           4.862          1
 
 Job Done
 
