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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
The text was updated successfully, but these errors were encountered:
sblisesivdin
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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
The text was updated successfully, but these errors were encountered: