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I have tested qe with similar parameters, find SG15 pseudopotential also yields crazy results and confusing performance: oncv.log pd04.log dojo.log
May be better inform other users of avoiding using SG15 pseudopotential for at least Al
BugsBugs that only solvable with sufficient knowledge of DFT
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Converted from issue
This discussion was converted from issue #3042 on October 17, 2023 03:19.
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Describe the bug
test report here: https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.40-e290cc
When I was trying to validate change of refactored codes, I find this bug.
Three kinds of pseudopotentials are used:
dojo: scalar relativistic, norm-conserving, from pseudojo, version 0.5
oncv: SG15, provided in tests/PP_ORB
pd04: original set pseudopotential
Expected behavior
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To Reproduce
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Environment
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Additional Context
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