[Pw_forum] total charge
kamarajphy89 at gmail.com
Wed Jun 19 12:31:13 CEST 2013
Dear QE users,
presently i am working with BN sheet, for that i want to calculate
1. total charge of the system,
2. charge of each B and N atoms in my system (if i know this, i
will get the answer for the first question) and
3. how much charge is transferred between B and N atoms
its possible to calculate the above parameters with QE? if yes, how can
i calculate? send me any link or examples which used to calculate the
above parameters. i searched in forum, but i did not get the answers.
please provide your suggestions and guidance regarding this.
* Thanks in advance.*
Central Leather Research Institute(CSIR-CLRI),
Adyar, Chennai, India. 600 020.
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