[Pw_forum] Access Charge Value
lorenzo.paulatto at impmc.upmc.fr
Fri Jul 28 13:09:12 CEST 2017
No, this quantity does not exist in plane waves simulations. But you can
use projwfc.x to have one of the many possible definitions.
Written on a virtual keyboard with real fingers
On 27 Jul 2017 8:23 a.m., "Rajesh" <creativeidleminds at gmail.com> wrote:
> Dear users
> How can I access value of charge on individual atoms in a system with
> ionic bond character from the pw.x output files?
> Pw_forum mailing list
> Pw_forum at pwscf.org
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