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Ultrasoft pseudopotential from GBRV not available

Open FurinaWai77 opened this issue 1 year ago • 2 comments

Describe the bug

When ABACUS runs cell-relax with an ultrasoft pseudopotential (USPP) from GBRV, it stops and yields "Ultra Soft Pseudopotential not available yet." I'm not sure it's because ABACUS doesn't support USPP, or there's problem in that PP file. ABACUS could complete the calculation using NCPP.

Expected behavior

ABACUS should complete the cell-relax calculation

To Reproduce

Simply run any ABACUS program but use USPP from GBRV. I used the element Rh. Here's the USPP file and my inputs:

rh_pbe_v1.4.uspp.F.zip

Environment

OS: WSL2 Ubuntu 22.04 Compiler: gcc 11.4.0 ABACUS: v3.6.2

Additional Context

No response

Task list for Issue attackers (only for developers)

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FurinaWai77 avatar May 07 '24 09:05 FurinaWai77