[Wien] choose ISPLIT in structure

[Laurence Marks]

I suggest that you use the options in tetra or qtl to separate your DOS,
don't try and alter the isplit value.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Aug 25, 2016 07:11, "Soumen Bag" <soumenkrbag at gmail.com> wrote:

> Dear Experts,
>
> In my unit cell of Fe3O4 I have two NONEQUIV Fe atom. By default ISPLIT of
> two atom are respectively 2 and 4. I need to see the partial dos of all the
> d orbital, so i changed it manually to 5 for each atom. but when i did
> init_lapw at point of x kgen structure get modified and ISPLIT again
> automatically set back to default value.
>
>
>
> how one would choose the ISPLIT value of all the atoms??
>
>
> Thanks
>
> *Soumen Kumar Bag*
> *Physical Science Dept.*
> *IISC*
>
>
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