[Wien] potential well depth

[Peter Blaha]

Now we start to understand what you want.

You have to create manually some distorted structures (corresponding to the
potential well you want to investigate) and calculate E-tot.
Then plot E-tot vs. distortion.

It is your task, to define the distortions (eg. in SrTiO3 it could be a
simple rigid rotation of the octahedra, but that could be done in various ways,
or there could be (additional) tilting, .....

Am 26.02.2015 um 13:45 schrieb Mohammed Abujafar:
> Dear WINE2k developers and users,
> Hi,
> I am concerning about reading the  value of the potential depth well from the DFT results ,for an example SrTiO3 compound in perovskite structure.How can I get it?Your help
> is highly appreciated.Thanks a lot in advance.
> With best regards
> Mohammed
>
>
> On Wednesday, February 25, 2015 8:09 AM, Mohammed Abujafar <mabujafar at yahoo.com> wrote:
>
>
> Dear developers and Wien2k users,,
> Hi,
> Do you have an idea about implementing the potential well depth in eV   and width with certain number of unit cells.
> Thank you very much in advance
> With best regards
> Mohammed
>
>
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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