Problems with VASP OUTCAR in mode --one-in-all

[pierrehirel]

Problems with VASP OUTCAR in mode --one-in-all

[pierrehirel]

Dear Sir,

As stated in the documentation:
https://atomsk.univ-lille.fr/doc/en/format_outcar.html

"Note that the OUTCAR file contains several configurations, only if VASP performed ionic relaxation or molecular dynamics (IBRION≥0). Otherwise, it only contains information about electronic states which Atomsk does not support."

If you used IBRION≥0 in your simulation, and Atomsk cannot read it, then it may be a bug. Please send your OUTCAR file so I can investigate.

If you used IBRION=-1, then your OUTCAR file contains only information about the electronic structure, and it is normal that Atomsk cannot read it. If you wish, you may still convert the CONTCAR file with: "atomsk CONTCAR cfg" (for example).

Best regards

[pierrehirel]

In the absence of response or comment for more than a month, I close this thread.

[kluophysics]

OUTCAR.log
INCAR.log

Sorry for the delayed reply! In order to reduce the size of the outcar file, I only kept first 30 frames of the md run. The INCAR for this md run is also included. Note a suffix .log is appended for github uploading. I'd appreciate if you can look into this matter.

[pierrehirel]

Thanks for the files, I was able to identify the problem. Actually I identified two problems, one that occurred because the keyword "IBRION" appeared in a comment in the OUTCAR file, and another one where the lattice vectors coud not be read.

I have just pushed an updated version. Can you please try the latest version from GitHub and confirm if it fixes your problems?

[pierrehirel]

In the absence of response or comment for more than a month, I close this thread.