[Pw_forum] Pw_forum Digest, Vol 82, Issue 8

[Thomas Gruber]

Giovanni,

Thanks for the answer. I will give it a try, if you could send me the 
code. I have problem with Bader analysis in one of my systems, because 
it does not cut through the bond of 2 specific atoms, but rather through 
the center of the atoms. A core charge should help.

Regards,

Thomas Gruber

On 05/08/2014 12:00 PM, pw_forum-request at pwscf.org wrote:
> Message: 4
> Date: Wed, 7 May 2014 16:24:25 +0200 (CEST)
> From: Giovanni La Penna<glapenna at iccom.cnr.it>
> Subject: Re: [Pw_forum] all electron charge density cube file for
> 	bader analysis
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:<alpine.LNX.2.00.1405061432020.3336 at biurca.iccom>
> Content-Type: text/plain; charset="iso-8859-15"
>
>
> Thomas,
>
>    In the past, I filled a small set of cubes within
> the cores in the valence charge density CUBE
> file made by PP, with the contribution of
> Slater effective core states:
>
> http://dx.doi.org/10.1007/s00214-011-0955-3
>
> But I am sure that now there are much
> more elegant solutions. At that time all
> the PAW stuff was not working properly through
> PP.
> I am quite confident that a uniform spreading
> of the core charge within the same cubes would
> have the same effect within the numerical
> errors of the later charge analysis performed
> in direct space. Maybe, even a single-point
> addition in the cube to which the nucleus
> belongs would give the same result.
> I can send you the barbarian code, if you
> want.
>
> Regards,
>
>            Giovanni La Penna
>
> National research council of Italy (CNR)
> Institute for chemistry of organometallic compounds (ICCOM)
> Sesto Fiorentino (Firenze), Italy
> tel.: +39 0555225264 / skype: giovannilapenna


-- 
TU Bergakademie Freiberg

Dipl. Chem. Thomas Gruber
Institut für Theoretische Physik
Leipziger Str. 23 / OG. 14
D-09599 Freiberg

Tel: +49 3731 39-2006
Email: thomas.gruber at physik.tu-freiberg.de
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