[Wien] Problem to generate the original structure file

[swarup saha]

Dear  sir,
            Thank you very much for this great and quick suggession . I run
lapw successfully
 without any problem.

        With best wishes,
                                  SWARUP SAHA



On 5/15/07, Michael Fischer <dommiguel at gmx.de> wrote:
>
> Hi,
>
> I suspect that this is a problem of origin choice: There are two possible
> settings for space group 227 (see www.cryst.ehu.es -> WYCKPOS ->
> ITA-settings).
> For WIEN2k, you always need to use origin choice 2 (inversion centre at
> the origin). However, you use the structure setting in origin choice 1.
> Therefore, you need to add +3/8, +3/8, +3/8 to the fractional coordinates of
> all atoms. With that, you get the correct multiplicity and reasonable
> NN-distances, as far as I can see from a quick try.
>
> Good luck, greetings
> Michael
> --
> Psssst! Schon vom neuen GMX MultiMessenger gehört?
> Der kanns mit allen: http://www.gmx.net/de/go/multimessenger
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