Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Optical calculation with RPA gives an error #82

Open
sblisesivdin opened this issue Oct 29, 2024 · 0 comments
Open

Optical calculation with RPA gives an error #82

sblisesivdin opened this issue Oct 29, 2024 · 0 comments
Assignees
Labels
bug Something isn't working

Comments

@sblisesivdin
Copy link
Contributor

sblisesivdin commented Oct 29, 2024

On a Windows 11 with WSL, Ubuntu 24.04 system.
gpaw-tools: Version information: v24.6.2b1
uses GPAW 24.6.0, ASE 3.23.0 and PHONOPY 2.29.1

Optical calculation example with RPA (Si-2atoms-optical) gives an error:

Integral kind: intraband
0.4352874755859375s |----------------------------------------| Time: 0.417s
Plasma frequency:
[[0.08+0.j 0. +0.j 0. -0.j]
[0. +0.j 0.08-0.j 0. -0.j]
[0. -0.j 0. -0.j 0.08+0.j]]
Traceback (most recent call last):
File "/home/bora/gpaw-tools-main/gpawsolve.py", line 1910, in
gpawsolver.opticalcalc()
File "/home/bora/gpaw-tools-main/gpawsolve.py", line 1320, in opticalcalc
df.get_dielectric_function( direction='x',
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/df.py", line 759, in get_dielectric_function
df = self.get_inverse_dielectric_function(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/df.py", line 660, in get_inverse_dielectric_function
return self.calculate_chi0(q_c).inverse_dielectric_function(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/df.py", line 614, in calculate_chi0
self.chi0calc.calculate(q_c), self)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/chi0.py", line 99, in calculate
chi0_opt_ext = self.chi0_opt_ext_calc.calculate(qpd=qpd)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/chi0.py", line 371, in calculate
chi0_drude = self.drude_calc.calculate(self.wd, self.rate)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/chi0_drude.py", line 46, in calculate
self._calculate(chi0_drude)
File "/home/bora/gpawenv/lib/python3.12/site-packages/gpaw/response/chi0_drude.py", line 94, in _calculate
assert chi0_drude.zd.upper_half_plane
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AssertionError

@sblisesivdin sblisesivdin added the bug Something isn't working label Oct 29, 2024
@sblisesivdin sblisesivdin self-assigned this Oct 29, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

1 participant