[Wien] Oxidation state of an element in a compound

[shamik chakrabarti]

Sir,
   I have given the followings;
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/'
grep Bond *then -A1

the output is:
STOP NN ENDS
 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
grep: *then: No such file or directory

Please suggest...

On Fri, 29 Mar 2024 at 18:01, Laurence Marks <laurence.marks at gmail.com>
wrote:

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