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Internal error in mkpoints_change.F
Posted: Mon Jul 29, 2024 2:33 pm
by maxime_laniel
Dear VASP team,
I was running a relaxed Elastic constant calculation (2rCij) for Bi2Te3 and encountered this bug. I'm using the 6.4.2 version of VASP.
Thank you for your help.
Re: Internal error in mkpoints_change.F
Posted: Mon Jul 29, 2024 2:43 pm
by manuel_engel1
Hi,
Thanks for posting on the VASP forum. As the error message suggests, this seems to be related to symmetry. However, I need more information in order to assist you with this. Please, provide all relevant input and output files as per our
forum posting guidelines.
Re: Internal error in mkpoints_change.F
Posted: Mon Jul 29, 2024 3:19 pm
by maxime_laniel
This folder contains all the Input and Output files requested in the guidelines. Hope this helps.
Re: Internal error in mkpoints_change.F
Posted: Mon Jul 29, 2024 4:09 pm
by manuel_engel1
Thanks! I quickly ran your example and could reproduce the error. I noticed that the error only occurs for ISIF=3, and that it can be avoided by changing the number of k-points. Unfortunately, I'm not yet sure what is going on. I will look further into the matter. Thank you for the report.