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Consultation for pydefect #6

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Lamed-git opened this issue Jul 28, 2022 · 0 comments
Open

Consultation for pydefect #6

Lamed-git opened this issue Jul 28, 2022 · 0 comments

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@Lamed-git
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Dear Yu Kumagai:
I'm new to using pydefect and thank you very much for inventing this program to aid in defect calculations. I encountered some problems in the process of using it and hope to get your guidance.

  1. After I calculated all the results according to the tutorial, I got the following error when I used the pydefect bes -d _/ -pbes perfect/perfect_band_edge_state.json command:
    INFO: Parsing data in Ga_Ag1_2 ...

('Similar orbital to the edge are not found.\nEnergy criterion: 0.5\nOrbital criterion: 0.2\nTry to lower the criterion.',)

WARNING: Failing parsing Ga_Ag1_2 ...

Due to the automation of the calculation process I don't quite understand the cause of this problem.
2. Secondly, when I compare the band edge energies, I find that there is only one K point in my eigenvalues.pdf:
image

is this because the density of K points in my KPOINTS is relatively low? My KPOINTS file looks like this:
image

The crystal I'm studying should be direct bandgap, and both VBM and CBM are at the gamma point, I'm not quite sure if this band edge correction is reasonable.
3.I would like to know how to modify the chemical potentials of elements in different environments, such as in the case of Ga-rich and S-rich. Should I manually calculate the corresponding chemical potentials and then modify the rel_chem_pots in the defect_energy_summary.json file?
4. In the Polt defect formation energies section at the end, can I export the data and use another program to plot it?
Sorry to bother you, looking forward to your early reply!Thanks a lot!
Sincerely.
Xin Liu

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