[Wien] Oxidation state of an element in a compound
Laurence Marks
laurence.marks at gmail.com
Fri Mar 29 14:07:34 CET 2024
With PBE lattice parameters are often about 1% too large, so the second
number is a rescaling based upon that. To go further you need to read and
teach yourself what an oxidation state and BVS really is.
--
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, 21:04 Laurence Marks <laurence.marks at gmail.com> wrote:
> 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
>>>>>>>>> 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
>>>>>>>
>>>>>>
>>>>>>
>>>>>> --
>>>>>> 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:
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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
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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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