The violation of the charge neutrality conditions

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MasoudMS
Posts: 3
Joined: Sun Jun 02, 2019 3:51 pm

The violation of the charge neutrality conditions

Post by MasoudMS » Sat Aug 03, 2019 9:25 pm

Dear users, Hi
I performed a phonon calculation on a full relaxed structure at the Gamma point.
After doing ANADDB, in the output file, the violation of charge neutrality for one displacement and direction is obtained about 0.19 and for most of the directions, the violations are zero or of order 0.002. Is this violation a critical error or I can ignore it?
My input and output files are attached.

Thanks
Masoud
Attachments
ifc.in
input file
(316 Bytes) Downloaded 11 times
ifc.out
output file
(232.56 KiB) Downloaded 8 times

ebousquet
Posts: 313
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: The violation of the charge neutrality conditions

Post by ebousquet » Mon Aug 05, 2019 10:39 am

Dear Masoud,
You have posted this post on another part of the forum, please do not duplicate the posts to help keeping the forum not too "noisy".
Thanks and best wishes,
Eric

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