[Wien] Oxidation state of an element in a compound

[Laurence Marks]

Look at the bond valence sum numbers produced by nn. They are are accurate
as anything else if you have done proper minimisations of positions. For
instance, put the below in a file which you make executable and run it. If
positions have not changed just the last line with $file changed to you
directory.


#!/bin/bash
a=`pwd`
file=${a##*/}
echo -2 1.D-5, 20 > Bond_in.tmp
x nn < Bond_in.tmp > /dev/null
rm Bond_in.tmp
#setrmt $file > /dev/null
grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Mar 28, 2024, 03:15 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>         Is there any way to know the present oxidation state of an element
> in a compound by using wien2k?
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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