abacus-develop
abacus-develop copied to clipboard
Ultrasoft pseudopotential from GBRV not available
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:
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)
- [ ] Verify the issue is not a duplicate.
- [ ] Describe the bug.
- [ ] Steps to reproduce.
- [ ] Expected behavior.
- [ ] Error message.
- [ ] Environment details.
- [ ] Additional context.
- [ ] Assign a priority level (low, medium, high, urgent).
- [ ] Assign the issue to a team member.
- [ ] Label the issue with relevant tags.
- [ ] Identify possible related issues.
- [ ] Create a unit test or automated test to reproduce the bug (if applicable).
- [ ] Fix the bug.
- [ ] Test the fix.
- [ ] Update documentation (if necessary).
- [ ] Close the issue and inform the reporter (if applicable).