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nomad-coe / electronic-parsers

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Corrupted elements in VASP #187

Closed ndaelman-hu closed 10 months ago

ndaelman-hu commented 10 months ago

It has been found that vasprun.xml incorrectly prints<c>r </c>, instead of <c>Zr</c>. This has been found for vasp.5.4.4.18Apr17-6-g9f103f2a35, though the extent of this formatting error is as yet unknown.

The big question is: should we be able to cope with this error? The answer will depend on the size of this formatting error.

ndaelman-hu commented 10 months ago

@ladinesa Would like your opinion here.

For an example of the corrupted data, I refer to @schumannj

ladinesa commented 10 months ago

I am not sure how rhe parsing would fail. I have to run it myself.

schumannj commented 10 months ago

sorry @ladinesa, seems not to be a general problem with vasp, rather a typo in one of the POTCARs, that translated into the vasprun file

ndaelman-hu commented 10 months ago

Fun fact: the vasprun.xml uses the VRHFIN tag in the POTCAR. Not sure yet how OUTCAR does it, but it seems way more robust.