Ok Sir, thank you so much On Fri, 29 Mar 2024 at 18:37, Laurence Marks <laurence.ma...@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.ma...@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 <shamik15041...@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.ma...@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 < >>>> shamik15041...@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.ma...@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 < >>>>>> shamik15041...@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 < >>>>>>> shamik15041...@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.ma...@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 < >>>>>>>>> shamik15041...@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@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@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@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@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@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@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@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@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
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