[Wien] spin density

[Rocquefelte]

Yes you can do it using lapw5. Here is a typical case.in5 file:

---------------- top of file: case.in5 --------------------
0 0 0 1 # origin of plot: x,y,z,denominator
1 1 0 1 # x-end of plot
0 0 1 2 # y-end of plot
3 3 3 # x,y,z nshells (of unit cells)
100 100 # nx,ny
RHO SUB
ANG VAL NODEBUG # ANG/ATU, VAL/TOT, DEBUG/NODEBUG
NONORTHO # optional line: ORTHO|NONORTHO
------------------- bottom of file ------------------------


At line 6, put SUB after RHO and you it will do the difference between 
spin-up and down densities.

For more details look at page 120 of the WIEN2k userguide.

Regards

Xavier



On 03/07/2012 04:48 PM, kangbugy at lycos.co.kr wrote:
> dear users.
> I have a simple question.
> I want to draw a spin density plot using Wien2k.
> Can I draw it?
> Is there the method in this program?
> Thank you for your reply, in advance.
> by Aaron J.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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