[gpaw-users] How to setup Pr0.7Ca0.3MnO3

[Duy Le]

On Wed, Jan 19, 2011 at 6:03 PM, Yuelin Li <ylli at aps.anl.gov> wrote:
> Duy,
>
> thanks. If this is the way to do it, we will probably need a fairly large
> number of different structures with the ratio and average over them for the
> results.
Yes, it is so true. Though about the large unit cell, but did not
think about the average over all possible confirguration
> I did read paper that actually generate a Pr0.7Ca.3 pseudo atom, wonder what
> is you experts' take on it ...
I would like to learn it. Generating potential for atoms is a hard
job, for pseudo atoms must be harder.

Sorry I don't have any further idea :)
>
> Yuelin
>
>
> On 1/19/2011 15:24, Duy Le wrote:
>
> I have not dealt with this situation before but my quick thought is to
> make a cell containing 7 Pr and 3 Ca.
>
> If there is no distortion in the structure, you can start with CaMnO3
> then multiply this structure with (2,5,1) or something similar to make
> it become Ca10Mn10O30, then replace 7 Ca with 7Pr.
>
> Anyway, there should be available document somewhere that describes
> the structure of this material, you can also build unit cell from the
> description.
>
> Best,
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Jan 19, 2011 at 3:41 PM, Yuelin Li <ylli at aps.anl.gov> wrote:
>
> I am starting to setup the cell up, but do not know exactly how to
> handle the decimals. Wonder if anyone has already undergone the trouble
> doing this. Thanks.
>
> Yuelin
>
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