[Wien] Oxidation state of an element in a compound

[shamik chakrabarti]

Dear Prof. Marks,

   Thank you so much. I will try it.

with regards,

On Thu, 28 Mar 2024 at 04:29, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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