[Pw_forum] total charge
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Wed Jun 19 12:59:47 CEST 2013
Dear M.Kamaraj
> 1. total charge of the system
This is the sum of all the (core+valence) electrons, of course...
> 2. charge of each B and N atoms in my system
This is a very different problem, because there is no univocal method to estimate such quantities. The projwfc.x post-processing code provide an
estimate of Lowdin charges, and it could be useful for your purpose. If you want a more "fashionable" method, you may try to use the cross-platform
Bader integrator (which is not part of the QE distribution), which works well only with PAW pseudopotentials.
> 3. how much charge is transferred between B and N atoms
It depends straightforwardly on 2... And the result depends strongly on the partitioning scheme (Lowdin, Mulliken, Bader, ...)
HTH
Giuseppe
On Wednesday 19 June 2013 12:31:13 Kamaraj M wrote:
> Dear QE users,
> presently i am working with BN sheet, for that i want to calculate
> the
> 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.*
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Giuseppe Mattioli
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