ASE: Implementing VASP's parser for Machine Learning Force Field Calculations

ASE
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Briefly: it would be incredibly useful to update ASE’s VASP parses in order to allow the reading of the OUTCAR and vasprun.xml files generated in a Machine Learning Force Field (MLFF) calculation.
In a MLFF calculation no information about the electronic occupation etc… is printed out. This causes a problem (I guess in the iterator of the _iread function) that tries to break down the vasprun.xml.
MLFF is implemented in virtually any of the VASP’s routines: sc calculations, MD, relaxations …
It is not super clear to me if the problem would happen also at the OUTCAR level, because it looks like all the important info are drown from the vasprun.xml.

If someone is interested to work upon this problem with me, I would be really interested.

Luigi - PhD University of Vienna

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I managed to make it work using vasp-interactive from ulissigroup on GitHub. Give it a try!

Alessandro - UniVie

2 Likes
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Hi Alessandro,

Did you just install vasp-interactive and it worked as is or did you modify the module a bit to make it work?
I have installed the module but have not succeeded with reading the energy and forces from VASP MLFF.

I would really appreciate it if you could provide more information.

Nam - KIT