The violation of the charge neutrality conditions
Posted: 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
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