[Wien] Oxidation state of an element in a compound

[Laurence Marks]

Try grep Bond *then -A1

--
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 Fri, Mar 29, 2024, 20:22 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>
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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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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