[Wien] Oxidation state of an element in a compound
shamik chakrabarti
shamik15041981 at gmail.com
Fri Mar 29 14:01:06 CET 2024
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
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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:
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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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>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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