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giovannipizzi / seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
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How to remap the result from seekpath to the non-standardized cell. #77

Closed DeqiTang closed 4 years ago

DeqiTang commented 4 years ago

Hello, guys! I am trying to implement automatical generation of k path via seekpath to https://gitlab.com/DeqiTang/pymatflow. However, the high symmetry k path generated only works for the standardized crystal structure. Any hints on remap it to non-standadized cell?

giovannipizzi commented 4 years ago

Unfortunately, this is complex. Some partial work could be done (I refer to #16 for this). Some comments in the readme in this branch: https://github.com/giovannipizzi/seekpath/tree/fix_transformation_matrix#id4 In particular, on the fact that the safe approach is to standardise before doing any ab initio calculation (and also at the end of a relax, before doing a final SCF).

There is also paragraph 3.3 in the same file, with some comments of what I was trying to implement (but I didn't have the time to implement it properly yet - mostly the case of triclinic symmetry that requires a specific treatment).

DeqiTang commented 4 years ago

Well, I might first try the standardized cell. Thanks for the information! Good luck with this fantastic program!

giovannipizzi commented 4 years ago

I'm going to close this as a duplicate of #16 - in case we can continue discussion in that issue