[Wien] lsda

[Laurence Marks]

In general, to do this calculation you need to find another code.

If you are an expert in using Wien2k there is a method that might work,
although I doubt that it will converge. You would need to do something like
write a fortran (or C, or C++) routine that will average the density within
the RMT for a given atom, for instance using the files in SRC_clmaddsub as
a guide. Then edit the runsp_lapw script to insert your program.

Since this is not a very physically realistic thing to do I doubt that you
will find many people prepared to help.

On Thu, Apr 21, 2016 at 5:44 PM, ding <dingmingcui at qq.com> wrote:

> Dear WIEN2K users,
> I want to  force everything but  only one atom d states to be
> non-spinpolarized. For example, there are two Fe atoms in a unit cell, and
> I want to keep only one Fe atom to be spinpolarized, while the other to be
> non-spinpolarized. Would anyone tell me how to carry out this calculation?
>
> Thanks and best regards
> Mingcui
>
>


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