[Wien] Oxidation state of an element in a compound

[Laurence Marks]

grep Bond *tnn -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, 20:51 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

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