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Bug: some cell-relax calculations cannot run normally after mixing_restart with mixing_dmr #3621

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WHUweiqingzhou opened this issue Feb 20, 2024 · 1 comment · Fixed by #3620 or #3659
Closed
16 tasks

Bug: some cell-relax calculations cannot run normally after mixing_restart with mixing_dmr #3621

WHUweiqingzhou opened this issue Feb 20, 2024 · 1 comment · Fixed by #3620 or #3659
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@WHUweiqingzhou
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Bug Report (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT

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Describe the bug

some tests show a bug occurs sometimes if mixing_dmr = 1, the calculations will be stopped after mixing_restart at the second relaxation step.
https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.95-5ad687

Expected behavior

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To Reproduce

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@WHUweiqingzhou WHUweiqingzhou added the Bug Report (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT label Feb 20, 2024
@WHUweiqingzhou WHUweiqingzhou self-assigned this Feb 20, 2024
@WHUweiqingzhou WHUweiqingzhou mentioned this issue Feb 20, 2024
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@dyzheng dyzheng mentioned this issue Feb 20, 2024
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@WHUweiqingzhou
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add a UnitTest

@WHUweiqingzhou WHUweiqingzhou mentioned this issue Feb 28, 2024
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Bug Report (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
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