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
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