How to calculate the dielectric function along the x and y directions separately

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Bill Ash

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Jun 4, 2025, 5:04:03 AMJun 4
to BerkeleyGW Help
Dear BGW developers,
I used qe-bgw to calculate the absorption coefficients of single-layer CrSBr along the x and y directions. I have already calculated the absorption_eh.dat file, but this file does not specify which direction the dielectric function is along. The following is my input file.

epsilon.inp
epsilon_cutoff           8.0
number_bands             200
cell_slab_truncation
frequency_dependence 0
degeneracy_check_override
begin qpoints
  0.001000000 0.000000000 0.000000000 1.0 1
  0.000000000 0.111111111 0.000000000 1.0 0
  0.000000000 0.222222222 0.000000000 1.0 0
  0.000000000 0.333333333 0.000000000 1.0 0
  0.000000000 0.444444444 0.000000000 1.0 0
  0.000000000 0.555555556 0.000000000 1.0 0
  0.000000000 0.666666667 0.000000000 1.0 0
  0.000000000 0.777777778 0.000000000 1.0 0
  0.000000000 0.888888889 0.000000000 1.0 0
  0.111111111 0.000000000 0.000000000 1.0 0
  0.111111111 0.111111111 0.000000000 1.0 0
  0.111111111 0.222222222 0.000000000 1.0 0
  0.111111111 0.333333333 0.000000000 1.0 0
  0.111111111 0.444444444 0.000000000 1.0 0
  0.111111111 0.555555556 0.000000000 1.0 0
  0.111111111 0.666666667 0.000000000 1.0 0
  0.111111111 0.777777778 0.000000000 1.0 0
  0.111111111 0.888888889 0.000000000 1.0 0
  0.222222222 0.000000000 0.000000000 1.0 0
  0.222222222 0.111111111 0.000000000 1.0 0
  0.222222222 0.222222222 0.000000000 1.0 0
  0.222222222 0.333333333 0.000000000 1.0 0
  0.222222222 0.444444444 0.000000000 1.0 0
  0.222222222 0.555555556 0.000000000 1.0 0
  0.222222222 0.666666667 0.000000000 1.0 0
  0.222222222 0.777777778 0.000000000 1.0 0
  0.222222222 0.888888889 0.000000000 1.0 0
  0.333333333 0.000000000 0.000000000 1.0 0
  0.333333333 0.111111111 0.000000000 1.0 0
  0.333333333 0.222222222 0.000000000 1.0 0
  0.333333333 0.333333333 0.000000000 1.0 0
  0.333333333 0.444444444 0.000000000 1.0 0
  0.333333333 0.555555556 0.000000000 1.0 0
  0.333333333 0.666666667 0.000000000 1.0 0
  0.333333333 0.777777778 0.000000000 1.0 0
  0.333333333 0.888888889 0.000000000 1.0 0
  0.444444444 0.000000000 0.000000000 1.0 0
  0.444444444 0.111111111 0.000000000 1.0 0
  0.444444444 0.222222222 0.000000000 1.0 0
  0.444444444 0.333333333 0.000000000 1.0 0
  0.444444444 0.444444444 0.000000000 1.0 0
  0.444444444 0.555555556 0.000000000 1.0 0
  0.444444444 0.666666667 0.000000000 1.0 0
  0.444444444 0.777777778 0.000000000 1.0 0
  0.444444444 0.888888889 0.000000000 1.0 0
  0.555555556 0.000000000 0.000000000 1.0 0
  0.555555556 0.111111111 0.000000000 1.0 0
  0.555555556 0.222222222 0.000000000 1.0 0
  0.555555556 0.333333333 0.000000000 1.0 0
  0.555555556 0.444444444 0.000000000 1.0 0
  0.555555556 0.555555556 0.000000000 1.0 0
  0.555555556 0.666666667 0.000000000 1.0 0
  0.555555556 0.777777778 0.000000000 1.0 0
  0.555555556 0.888888889 0.000000000 1.0 0
  0.666666667 0.000000000 0.000000000 1.0 0
  0.666666667 0.111111111 0.000000000 1.0 0
  0.666666667 0.222222222 0.000000000 1.0 0
  0.666666667 0.333333333 0.000000000 1.0 0
  0.666666667 0.444444444 0.000000000 1.0 0
  0.666666667 0.555555556 0.000000000 1.0 0
  0.666666667 0.666666667 0.000000000 1.0 0
  0.666666667 0.777777778 0.000000000 1.0 0
  0.666666667 0.888888889 0.000000000 1.0 0
  0.777777778 0.000000000 0.000000000 1.0 0
  0.777777778 0.111111111 0.000000000 1.0 0
  0.777777778 0.222222222 0.000000000 1.0 0
  0.777777778 0.333333333 0.000000000 1.0 0
  0.777777778 0.444444444 0.000000000 1.0 0
  0.777777778 0.555555556 0.000000000 1.0 0
  0.777777778 0.666666667 0.000000000 1.0 0
  0.777777778 0.777777778 0.000000000 1.0 0
  0.777777778 0.888888889 0.000000000 1.0 0
  0.888888889 0.000000000 0.000000000 1.0 0
  0.888888889 0.111111111 0.000000000 1.0 0
  0.888888889 0.222222222 0.000000000 1.0 0
  0.888888889 0.333333333 0.000000000 1.0 0
  0.888888889 0.444444444 0.000000000 1.0 0
  0.888888889 0.555555556 0.000000000 1.0 0
  0.888888889 0.666666667 0.000000000 1.0 0
  0.888888889 0.777777778 0.000000000 1.0 0
  0.888888889 0.888888889 0.000000000 1.0 0
end

sigma.inp:
screened_coulomb_cutoff  8.0
number_bands            450
band_index_min   23
band_index_max   34
screening_semiconductor
degeneracy_check_override
dont_use_vxcdat
cell_slab_truncation
exact_static_ch 1
begin kpoints
  0.000000000 0.000000000 0.000000000 1.0
  0.000000000 0.111111111 0.000000000 1.0
  0.000000000 0.222222222 0.000000000 1.0
  0.000000000 0.333333333 0.000000000 1.0
  0.000000000 0.444444444 0.000000000 1.0
  0.000000000 0.555555556 0.000000000 1.0
  0.000000000 0.666666667 0.000000000 1.0
  0.000000000 0.777777778 0.000000000 1.0
  0.000000000 0.888888889 0.000000000 1.0
  0.111111111 0.000000000 0.000000000 1.0
  0.111111111 0.111111111 0.000000000 1.0
  0.111111111 0.222222222 0.000000000 1.0
  0.111111111 0.333333333 0.000000000 1.0
  0.111111111 0.444444444 0.000000000 1.0
  0.111111111 0.555555556 0.000000000 1.0
  0.111111111 0.666666667 0.000000000 1.0
  0.111111111 0.777777778 0.000000000 1.0
  0.111111111 0.888888889 0.000000000 1.0
  0.222222222 0.000000000 0.000000000 1.0
  0.222222222 0.111111111 0.000000000 1.0
  0.222222222 0.222222222 0.000000000 1.0
  0.222222222 0.333333333 0.000000000 1.0
  0.222222222 0.444444444 0.000000000 1.0
  0.222222222 0.555555556 0.000000000 1.0
  0.222222222 0.666666667 0.000000000 1.0
  0.222222222 0.777777778 0.000000000 1.0
  0.222222222 0.888888889 0.000000000 1.0
  0.333333333 0.000000000 0.000000000 1.0
  0.333333333 0.111111111 0.000000000 1.0
  0.333333333 0.222222222 0.000000000 1.0
  0.333333333 0.333333333 0.000000000 1.0
  0.333333333 0.444444444 0.000000000 1.0
  0.333333333 0.555555556 0.000000000 1.0
  0.333333333 0.666666667 0.000000000 1.0
  0.333333333 0.777777778 0.000000000 1.0
  0.333333333 0.888888889 0.000000000 1.0
  0.444444444 0.000000000 0.000000000 1.0
  0.444444444 0.111111111 0.000000000 1.0
  0.444444444 0.222222222 0.000000000 1.0
  0.444444444 0.333333333 0.000000000 1.0
  0.444444444 0.444444444 0.000000000 1.0
  0.444444444 0.555555556 0.000000000 1.0
  0.444444444 0.666666667 0.000000000 1.0
  0.444444444 0.777777778 0.000000000 1.0
  0.444444444 0.888888889 0.000000000 1.0
  0.555555556 0.000000000 0.000000000 1.0
  0.555555556 0.111111111 0.000000000 1.0
  0.555555556 0.222222222 0.000000000 1.0
  0.555555556 0.333333333 0.000000000 1.0
  0.555555556 0.444444444 0.000000000 1.0
  0.555555556 0.555555556 0.000000000 1.0
  0.555555556 0.666666667 0.000000000 1.0
  0.555555556 0.777777778 0.000000000 1.0
  0.555555556 0.888888889 0.000000000 1.0
  0.666666667 0.000000000 0.000000000 1.0
  0.666666667 0.111111111 0.000000000 1.0
  0.666666667 0.222222222 0.000000000 1.0
  0.666666667 0.333333333 0.000000000 1.0
  0.666666667 0.444444444 0.000000000 1.0
  0.666666667 0.555555556 0.000000000 1.0
  0.666666667 0.666666667 0.000000000 1.0
  0.666666667 0.777777778 0.000000000 1.0
  0.666666667 0.888888889 0.000000000 1.0
  0.777777778 0.000000000 0.000000000 1.0
  0.777777778 0.111111111 0.000000000 1.0
  0.777777778 0.222222222 0.000000000 1.0
  0.777777778 0.333333333 0.000000000 1.0
  0.777777778 0.444444444 0.000000000 1.0
  0.777777778 0.555555556 0.000000000 1.0
  0.777777778 0.666666667 0.000000000 1.0
  0.777777778 0.777777778 0.000000000 1.0
  0.777777778 0.888888889 0.000000000 1.0
  0.888888889 0.000000000 0.000000000 1.0
  0.888888889 0.111111111 0.000000000 1.0
  0.888888889 0.222222222 0.000000000 1.0
  0.888888889 0.333333333 0.000000000 1.0
  0.888888889 0.444444444 0.000000000 1.0
  0.888888889 0.555555556 0.000000000 1.0
  0.888888889 0.666666667 0.000000000 1.0
  0.888888889 0.777777778 0.000000000 1.0
  0.888888889 0.888888889 0.000000000 1.0
end

kernel.inp
number_val_bands 2
number_cond_bands 2
cell_slab_truncation
use_symmetries_coarse_grid
low_comm
screening_semiconductor

absorption.inp
spinor
diagonalization

number_val_bands_coarse 8
number_val_bands_fine 2
number_cond_bands_coarse 8
number_cond_bands_fine 2

no_symmetries_fine_grid
no_symmetries_shifted_grid

screening_semiconductor
cell_slab_truncation
use_velocity
gaussian_broadening
energy_resolution 0.02


Looking forward to your reply, thank you!

Zhenglu Li

unread,
Jun 5, 2025, 10:18:38 AMJun 5
to Bill Ash, BerkeleyGW Help
Dear Bill,

Since you used use_velocity in absorption calculation, the light polarization direction is determined by the small q shift in your WFNq.

Best,
Zhenglu

From: Bill Ash <ashbi...@gmail.com>
Sent: Wednesday, June 4, 2025 2:04 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: How to calculate the dielectric function along the x and y directions separately
 
Dear BGW developers, I used qe-bgw to calculate the absorption coefficients of single-layer CrSBr along the x and y directions. I have already calculated the absorption_eh. dat file, but this file does not specify which direction the dielectric
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Bill Ash

unread,
Jun 5, 2025, 11:46:33 PMJun 5
to BerkeleyGW Help, zhen...@usc.edu, Bill Ash
Dear Zhenglu,

If I want to calculate the x(y) direction, do I need to set it up like this in kgrid.inp?

x direction
9 9 1
0.0 0.0 0.0
0.001 0.0 0.0

 3.540000   0.000000   0.000000
 0.000000   4.760000   0.000000
 0.000000   0.000000   20.60790
6
1           0.0000000000       0.5000000000       0.1854500000
1           0.5000000000       0.0000000000       0.0866700000
2           0.0000000000       0.0000000000       0.1647800000
2           0.5000000000       0.5000000000       0.1073500000
3           0.0000000000       0.0000000000       0.0000000000
3           0.5000000000       0.5000000000       0.2721200000
30 30 150
.false.


y direction
9 9 1
0.0 0.0 0.0
0.0 0.001 0.0

 3.540000   0.000000   0.000000
 0.000000   4.760000   0.000000
 0.000000   0.000000   20.60790
6
1           0.0000000000       0.5000000000       0.1854500000
1           0.5000000000       0.0000000000       0.0866700000
2           0.0000000000       0.0000000000       0.1647800000
2           0.5000000000       0.5000000000       0.1073500000
3           0.0000000000       0.0000000000       0.0000000000
3           0.5000000000       0.5000000000       0.2721200000
30 30 150
.false.

Looking forward to your reply, thank you!

Best,
Bill

Zhenglu Li

unread,
Jun 6, 2025, 3:04:37 AMJun 6
to Bill Ash, BerkeleyGW Help
Yes, that is correct for your structure.
From: Bill Ash <ashbi...@gmail.com>
Sent: Thursday, June 5, 2025 8:46 PM
To: BerkeleyGW Help <he...@berkeleygw.org>
Cc: Zhenglu Li <zhen...@usc.edu>; Bill Ash <ashbi...@gmail.com>
Subject: Re: How to calculate the dielectric function along the x and y directions separately
 
Dear Zhenglu, If I want to calculate the x(y) direction, do I need to set it up like this in kgrid. inp? x direction 9 9 1 0. 0 0. 0 0. 0 0. 001 0. 0 0. 0 3. 540000 0. 000000 0. 000000 0. 000000 4. 760000 0. 000000 0. 000000 0. 000000 20. 60790 6 1 0. 0000000000
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