[Wien] Oxidation state of an element in a compound

[shamik chakrabarti]

Dear Prof. Marks,

    After executing your script I received the followings;

BVSs are calculated for current lattice parameters
Atom   1 equiv  1 Sn         BVS     1.44    1.57
Atom   2 equiv  1 Se         BVS     1.59    1.72
Atom   3 equiv  1 Al         BVS     1.75    1.88

My query what are last two column exhibit? I want to know the oxidation
state of Al...how can I know it?

with regards,

On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


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