[Pw_forum] bader analysis

[Axel Kohlmeyer]

On Fri, May 31, 2013 at 9:35 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> wrote:
>
> Dear Sakhraoui Taoufik,
>
>   I have used this program to analyse Gaussian CUBE files; the code
> recognises this format automatically.

mind you, that bader analysis results from pseudopotential
calculations have to be treated with great care, since the missing
core electrons punch "holes" in the density that are not present in
all-electron calculations.

axel.


>
>     Greetings from Minsk/Belarus,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
>
> On Fri, 31 May 2013, Sakhrawi Taoufek wrote:
>
>> Dear all,
>> i want to study charge transfer in interface metal/oxide with bader
>> analysis, i looked in the archive of the forum,  found this link
>>
>> http://theory.cm.utexas.edu/vtsttools/bader/
>> but corresponds to vasp code.
>> how can i proceed after generating a cube with pp.x??
>> thinks
>>
>>
>> ====================
>> Sakhraoui Taoufik
>> Phd student, LMCN
>> Monastir, Tunisia
>> ====================
>
>
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--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.