Electron localization function (ELF) results in high-pressure liquid Li seems to be way too localized in PBE

[Flying-dragon-boxing]

Details

Compared with a result with the same parameters except for XC, the PBE ELF looks way too localized where there is no cores. Seems to be a numerical issue.

INPUTs.tar.gz

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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[sunliang98]

Thanks for the report. This is due to k-point parallelism. As a temporary workaround, please disable it — the attached ELF result with k-point parallelism turned off confirms that both PBE and SCAN then behave correctly. A proper fix will come later.

[Flying-dragon-boxing]

Thanks!