[Wien] Oxidation state of an element in a compound
shamik chakrabarti
shamik15041981 at gmail.com
Fri Mar 29 14:15:30 CET 2024
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
>>>>>>>>>> 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
>>>>>>>>> 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
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> 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
>>>>>> 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
>>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> 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
>>>> 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
>>>>
>>>
>>>
>>> --
>>> 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
> 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
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240329/7c425dec/attachment-0001.htm>
More information about the Wien
mailing list