[Wien] Oxidation state of an element in a compound
shamik chakrabarti
shamik15041981 at gmail.com
Sat Mar 30 06:44:33 CET 2024
Thank you Sir, I have understood
On Fri, 29 Mar 2024 at 18:45, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> Ok Sir, thank you so much
>
> On Fri, 29 Mar 2024 at 18:37, Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> 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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>>>>>>>>>>> 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
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> 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
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>>>>>> 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
>>>> 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
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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