aarondesk
commented
2 years ago Jack - feel free to use/modify ASE as needed. I don't really know/use ASE... my students developed the ASE code. Best, Aaron
From: Jack1994 @.> Sent: Friday, December 24, 2021 1:39 PM To: Deskins-group/Other-Files @.> Cc: Subscribed @.***> Subject: [EXT] [Deskins-group/Other-Files] Is it possible to automatically choose the neighbor atom using ASE? (Issue #2)
Dear Mr. Deskins; I am trying to use the BDM method to model polarons, it seems very cumbersome to choose the neighbor atom using P4VASP, so I'd like to ask if it is possible to let ASE choose the neighbor atoms automatically? If so, I'd like to make a improvement of BDM_ASE.py.
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Dear Mr. Deskins; I am trying to use the BDM method to model polarons, it seems very cumbersome to choose the neighbor atom using P4VASP, so I'd like to ask if it is possible to let ASE choose the neighbor atoms automatically? If so, I'd like to make a improvement of BDM_ASE.py.