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G0W0 Problem #78

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sblisesivdin opened this issue Jan 1, 2024 Discussed in #77 · 0 comments
Open

G0W0 Problem #78

sblisesivdin opened this issue Jan 1, 2024 Discussed in #77 · 0 comments
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@sblisesivdin
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We can remove the GW method from gpaw-tools because some of its features were removed from GPAW, as pointed out at https://wiki.fysik.dtu.dk/gpaw/releasenotes.html#version-22-8-0, and the rest is not mature enough.

Discussed in #77

Originally posted by LAZAARKOUSSAI January 1, 2024
MoS2 example error:


Number of atoms imported from CIF file:3
Spacegroup of CIF file (from SPGlib): Amm2 (38)
Special Points usable for this spacegroup: {'G': array([0., 0., 0.]), 'A': array([0. , 0. , 0.5]), 'H': array([0.33333333, 0.33333333, 0.5 ]), 'K': array([0.33333333, 0.33333333, 0. ]), 'L': array([0.5, 0. , 0.5]), 'M': array([0.5, 0. , 0. ])}
Passing ground state calculation for GW calculation...
Traceback (most recent call last):
File "/home/....../gpaw-tools-main/gpawsolve.py", line 1842, in
gpawsolver.groundcalc()
File "/home/....../gpaw-tools-main/gpawsolve.py", line 383, in groundcalc
gw = G0W0(struct+'-1-Result-Ground.gpw', filename=struct+'-1-', bands=(GW_valence_band_no, GW_conduction_band_no),
File "/home/....../.local/lib/python3.10/site-packages/gpaw/response/g0w0.py", line 1125, in init
super().init(filename=filename,
TypeError: G0W0Calculator.init() got an unexpected keyword argument 'method'

@sblisesivdin sblisesivdin added the bug Something isn't working label Jan 1, 2024
@sblisesivdin sblisesivdin self-assigned this Jan 1, 2024
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