Incorrect Enforcement on Born Effective Charges in Charged Cells

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
junyong_kang1
Newbie
Newbie
Posts: 1
Joined: Mon May 13, 2024 9:30 am

Incorrect Enforcement on Born Effective Charges in Charged Cells

#1 Post by junyong_kang1 » Sun Mar 22, 2026 6:28 am

In VASP 6.4.3 and with ISYM = 2, the code appears to strictly enforce the Acoustic Sum Rule (ASR) by shifting the sum of Born Effective Charges to exactly zero, which is physically incorrect for charged cells.


henrique_miranda
Global Moderator
Global Moderator
Posts: 582
Joined: Mon Nov 04, 2019 12:41 pm
Contact:

Re: Incorrect Enforcement on Born Effective Charges in Charged Cells

#2 Post by henrique_miranda » Mon Mar 23, 2026 1:20 pm

Thank you for reporting this issue.
I will look into it and implement a patch.


Post Reply