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vasp2xyzf.py incorrectly assigns stress tensor values to the wrong frames #18

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JXDGH opened this issue Nov 18, 2024 · 0 comments
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@JXDGH
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JXDGH commented Nov 18, 2024

Line 199 of vasp2xyzf.py (found here vasp2xyzf.py) contains "if TOTAL_FRAMES%SKIP == 0:". This seems to cause the stress tensor values of frame "f" to be assigned to frame "f - SKIP" (this only affects the stress; forces and energies are correctly read). Commenting out this line fixes the issue.

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