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Tomoki-YAMASHITA / CrySPY

CrySPY is a crystal structure prediction tool written in Python.
https://tomoki-yamashita.github.io/CrySPY_doc
MIT License
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The structures with an element Bk can not be produced. #19

Open gswylq opened 2 years ago

gswylq commented 2 years ago

Hello,

When the Si is replaced by Bk, the QE_Si8_RS example do not run. May the actinides element is absent.

gs.

Tomoki-YAMASHITA commented 2 years ago

@gswylq

I did not know that. It seems that PyXtal or pymatgen can not treat Bk element. If you really need to deal with Bk, you have to make your own script to replace it after structure generation. (eg. Si --> Bk in job_cryspy)

Thank you for your report.