[Pw_forum] total charge

Kamaraj M 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130619/433a48e8/attachment.html>

More information about the users mailing list