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The violation of the charge neutrality conditions

PostPosted: Sat Aug 03, 2019 9:25 pm
by MasoudMS
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

Re: The violation of the charge neutrality conditions

PostPosted: Mon Aug 05, 2019 10:39 am
by ebousquet
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