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<div class="moz-cite-prefix">Dear Gulcin,<br>
<br>
as already commented on by Axel the decomposition of the
charge density in atomic contributions is a quite qualitative
operation and no particular emphasis to any such decomposition
should be given. <br>
<br>
In QE this can be done looking to atomic-wfc projected density
of states (integrated up to the Fermi energy), see projwfc.x code
and/or by Bader decomposition. One can extract the total charge
density with the pp.x code and then there is a separate code
computing Bader charge (look at
<a class="moz-txt-link-freetext" href="http://theory.cm.utexas.edu/bader/">http://theory.cm.utexas.edu/bader/</a>)<br>
<br>
To my knowledge in QE Hirshfeld decomposition is not
implemented. It is certainly possible to write a post processing
code to extract this information but ... that would be just
another, arbitrary, way of making this decomposition and no one
had a strong motivation to do that. <br>
If you are interested in implementing it yourself and
contribute this post-processing tool to the community it would be
welcome. I would then look at 1) the pp.x code to see from where
and how the scf charge density is extracted 2) the potinit.f90 and
atomic_rho.f90 routines in PW/src where the superposition of
atomic charges for the initial guess of the potential is built.
Combining these info it should be possible to compute Hirshfeld
charges.<br>
<br>
If you are interested in charge transfer the following recent
paper could be of interest<br>
<br>
Title: Rigorous Definition of Oxidation States of Ions in Solids<br>
Author(s): Jiang Lai; Levchenko Sergey V.; Rappe Andrew M.<br>
Source: PHYSICAL REVIEW LETTERS Volume: 108 Issue: 16
Article Number: 166403 <br>
DOI: 10.1103/PhysRevLett.108.166403 Published: APR 19 2012<br>
<br>
best,<br>
stefano<br>
<br>
On 07/31/2012 09:37 PM, Gulcin Kucukdalyan wrote:<br>
</div>
<blockquote
cite="mid:CAOwUK0CiKBTPgcrn1E=A1qFKwg67YFxNANWhODRE75MSbRnBug@mail.gmail.com"
type="cite">
<pre wrap="">Hi All,
I want to calculate Hirshfeld on each carbon and lithium for
graphene-lithium system to be able to analyze the charge transfer from
lithium to graphene.
Can someone please explain to me how can i do it by using quantum-espresso?
Thanks,
Gulcin
</pre>
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