[Wien] Oxidation state of an element in a compound
Laurence Marks
laurence.marks at gmail.com
Fri Mar 29 14:04:27 CET 2024
Please use the computer behind your eyes.
https://en.wikipedia.org/wiki/Bond_valence_method
--
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, 21:01 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> The outputs are:
> 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
> AlSnSe2_E_SCAN.outputnn: Bond-Valence Sums are calculated for current
> lattice parameters
> AlSnSe2_E_SCAN.outputnn- and rescaled ones by 1 %. (You can put scaling
> into .latcalib)
> --
> AlSnSe2_E_SCAN.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum
> 1.44 1.57
> AlSnSe2_E_SCAN.outputnn-
> --
> AlSnSe2_E_SCAN.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum
> 1.59 1.72
> AlSnSe2_E_SCAN.outputnn-
> --
> AlSnSe2_E_SCAN.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum
> 1.75 1.88
> AlSnSe2_E_SCAN.outputnn-
> --
> setrmt.outputnn: Bond-Valence Sums are calculated for current lattice
> parameters
> setrmt.outputnn- and rescaled ones by 1 %. (You can put scaling into
> .latcalib)
> --
> setrmt.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44
> 1.57
> setrmt.outputnn-
> --
> setrmt.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59
> 1.72
> setrmt.outputnn-
> --
> setrmt.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75
> 1.88
> setrmt.outputnn-
>
> On Fri, 29 Mar 2024 at 18:27, Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> 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
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>>>>>>>>
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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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>>
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>
>
> --
> 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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