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
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