[Wien] INPUTS in wien2k

[Laurence Marks]

At a fundamental level, in a DFT code such as Wien2k one cannot fix the
electron occupancy the way you are suggesting. In DFT the lowest energy
occupied states are filled.

To fix occupancies you need to use some other orbital-based code where this
is probably possible.

On Mon, Feb 15, 2016 at 9:56 AM, sandeep <sndp.chettri at gmail.com> wrote:

> Dear users
> I want to use in the input data file for BaMF3 type system calculation in
> two comparative studies:
> (1) for configuration 5s25p66s2 for Ba instead and
> (2)  configuration 6s2 Ba again
>
> Kindly suggest how to realise such inputs or basis sets either directly or
> through RMTK MAX and Gmax etc.
> Thank you
>



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