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Hello,
I was trying to run a vas-wannier90 calculation while I encountered a bug. It generated mmn and eig file but could not generate amn file. I have attached the relevent files here. Any help would be highly appreciated.
Thanks.
Hi,
Thanks for reaching out and reporting this bug. I had a quick look at your calculation and this is indeed a bug that went unnoticed for a very long time. The reason you are seeing this bug is because you are using a k-point mesh that does not include the Gamma point. There is a line of code in the SCDM routine that explicitly requests the Gamma point. Since it does not exist in the list of k-points, the code crashes with a bug message.
I put the bug on the to-do list for the next VASP release. Until then, the workaround is to use a Gamma-centered k-point mesh or to explicitly include the Gamma-point in the KPOINTS file.