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
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