[Wien] help required

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Thu Mar 22 08:46:22 CET 2012

 > can i get the correct results with this or not?

Very likely: no.

> In file case.inorb, i put the value of U and keep allo ther values as
> default.

There should be one line per atom to which you want apply U.

> In file case.indm, i keep all values as default.


Moreover, there is no 'default' value for U. It depends very much on the 
material which you simulate. Look in the literature for examples of 
similar materials, and see which values of U people have used. And to 
make things worse: U depends on the distance from the surface as well...


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