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 >
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