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Published 20 hours ago • verified publisher icon materialsproject

Parsing error in vasprun.xml using Outcar method (Vasp 6)

Open pjf295 opened this issue 4 years ago • 5 comments

The current version of Pymatgen (2022.0.14) does not recognize XANES output from VASP 6.

Proposed Solution: Enable Pymatgen to read VASP 6 XANES output from either the vasprun.xml file or the OUTCAR file. Additionally, consider supporting electron-phonon coupling results.

pjf295 avatar Oct 12 '21 04:10 pjf295

@yang-ruoxi: You've done XAS calculations before, right? Do you think this issue is still relevant?

@janosh

Andrew-S-Rosen avatar Jul 20 '23 04:07 Andrew-S-Rosen

Hi @pjf295, VAPS can't do XANES calculation as far as I know. the IO for XANES in pymatgen is for the code FEFF. Thanks, @arosen93 for keeping track of the issue!

yang-ruoxi avatar Jul 20 '23 16:07 yang-ruoxi

Oops, sorry 'bout that! Of course!

Andrew-S-Rosen avatar Jul 20 '23 16:07 Andrew-S-Rosen

Sorry, let me correct myself here: it appears VASP CAN do XANES from 6.0 onwards. It would be great to read that output in pymatgen. Would you be interested in opening a PR for that @pjf295?

yang-ruoxi avatar Jul 20 '23 16:07 yang-ruoxi

I am interested in this functionality as well. Has there been any progress on it?

nightroxide avatar Mar 18 '24 14:03 nightroxide