internal error in: wave.F at line: 3025

[rebecca_concalves1]

Hi, I'm getting the following message about a bug. I'm using vasp.6.2.0.

"internal error in: wave.F at line: 3025
internal ERROR 2: GEN_INDEX: 7459 7453
If you are not a developer, you should not encounter this problem.
Please submit a bug report."

Thanks,
Rebecca

[marie-therese.huebsch]

Hi Rebecca,
Thank you for submitting a bug report!
Could you please add the input files, submission script, and the main output files (stdout and OUTCAR in case of a standard DFT calculation)?
We will try to reproduce the issue and then hopefully fix it.

Best regards,
Marie-Therese

[rebecca_concalves1]

Thank you, Marie-Therese. What type of file extension is accepted for me to attach the files? It won't accept ".txt" files.

[marie-therese.huebsch]

Please upload a .zip with all relevant files. Here are the forum guidelines as a reference.

[rebecca_concalves1]

Thank you@

[marie-therese.huebsch]

Hi Rebecca,
Thank you for being so patient!

I need to come back with a couple of follow-up questions: Could you describe what calculation you want to perform? I am a bit puzzled by the INCAR file you provided. On one hand, you are setting IBRION = 3, but then you also set POTIM = 0.000000. Furthermore, could you please explain the meaning of IOPT = 7?

Kind regards,
Marie-Therese

[rebecca_concalves1]

Hi Marie-Therese,

I'm performing a geometry optimization using a force-based optimizer. See the link below.

https://theory.cm.utexas.edu/vtsttools/optimizers.html

[marie-therese.huebsch]

I see, so you are using VSTS tools which is a package wrapped around VASP. Generally, we cannot provide support in debugging tools that use VASP as an engine. However, the error message you have received states that there is an internal error in VASP, so with your help I would like to continue investigating this issue.

Unfortunately, I cannot reproduce the issue with the files you have sent thus far. Could you please try to find out the exact starting conditions that the wrapper parses to VASP when the calculation fails? If you need help to figure that out, I saw that VTST Tools has a forum to ask questions as well.

Sorry this doesn't solve the problem yet.
Marie-Therese