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nscfcalculation throw an ERROR KILLED BY SIGNAL: 6 (Aborted) in HSE calculation #5135

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xdzhu opened this issue Sep 19, 2024 · 2 comments · Fixed by #5142
Closed
16 tasks

nscfcalculation throw an ERROR KILLED BY SIGNAL: 6 (Aborted) in HSE calculation #5135

xdzhu opened this issue Sep 19, 2024 · 2 comments · Fixed by #5142

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@xdzhu
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xdzhu commented Sep 19, 2024

Describe the bug

Either the latest 3.7.5 or the 3.6.5 version, when I do the nscf calculation after HSE scf, it runs into KILLED BY SIGNAL: 6 (Aborted). After I comment the dft_functional, the NSCF calculation can run but the result is WRONG.

You can check the zip file: hse-nscf-ERROR.zip

When I claim that dft_functional hse, the running result gives an ERROR KILLED BY SIGNAL: 6 (Aborted) like:
4752586500ef5acf518b696d2c169bb

In this case, I check the running log with debug info and it seems broken at this step:
e2d2bfe5364c97b913faaa032e46a49

When I comment the dft_functional line which means set to pbe, the NSCF calculation can run but the result is definitely WRONG:
image

Expected behavior

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To Reproduce

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Environment

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Additional Context

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@maki49
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maki49 commented Sep 19, 2024

... Is the STRU file missing in your zip package?

@xdzhu
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xdzhu commented Sep 19, 2024

... Is the STRU file missing in your zip package?

Here I add the STRU file, you can check this file hse-nscf-ERROR.zip

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