Thank you Sir, I have understood On Fri, 29 Mar 2024 at 18:45, shamik chakrabarti <[email protected]> wrote:
> Ok Sir, thank you so much > > On Fri, 29 Mar 2024 at 18:37, Laurence Marks <[email protected]> > 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 <[email protected]> >> 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 <[email protected]> >>> 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 <[email protected]> >>>> 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 < >>>>> [email protected]> 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 < >>>>>> [email protected]> 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 < >>>>>>> [email protected]> 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 < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> Dear Prof. Marks, >>>>>>>>> >>>>>>>>> Thank you so much. I will try it. >>>>>>>>> >>>>>>>>> with regards, >>>>>>>>> >>>>>>>>> On Thu, 28 Mar 2024 at 04:29, Laurence Marks < >>>>>>>>> [email protected]> 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 < >>>>>>>>>> [email protected]> 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 >>>>>>>>>>> [email protected] >>>>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>>>>> SEARCH the MAILING-LIST at: >>>>>>>>>>> http://www.mail-archive.com/[email protected]/index.html >>>>>>>>>>> >>>>>>>>>> _______________________________________________ >>>>>>>>>> Wien mailing list >>>>>>>>>> [email protected] >>>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>>>> SEARCH the MAILING-LIST at: >>>>>>>>>> http://www.mail-archive.com/[email protected]/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 >>>>>>>> [email protected] >>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>> SEARCH the MAILING-LIST at: >>>>>>>> http://www.mail-archive.com/[email protected]/index.html >>>>>>>> >>>>>>> _______________________________________________ >>>>>>> Wien mailing list >>>>>>> [email protected] >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> SEARCH the MAILING-LIST at: >>>>>>> http://www.mail-archive.com/[email protected]/index.html >>>>>>> >>>>>> >>>>>> >>>>>> -- >>>>>> Dr. Shamik Chakrabarti >>>>>> Research Fellow >>>>>> Department of Physics >>>>>> Indian Institute of Technology Patna >>>>>> Bihta-801103 >>>>>> Patna >>>>>> Bihar, India >>>>>> _______________________________________________ >>>>>> Wien mailing list >>>>>> [email protected] >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> SEARCH the MAILING-LIST at: >>>>>> http://www.mail-archive.com/[email protected]/index.html >>>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> [email protected] >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>>>> http://www.mail-archive.com/[email protected]/index.html >>>>> >>>> >>>> >>>> -- >>>> Dr. Shamik Chakrabarti >>>> Research Fellow >>>> Department of Physics >>>> Indian Institute of Technology Patna >>>> Bihta-801103 >>>> Patna >>>> Bihar, India >>>> _______________________________________________ >>>> Wien mailing list >>>> [email protected] >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/[email protected]/index.html >>>> >>> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/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
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