No, very very no! Please look up what activation energy is. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu
On Tue, Jul 20, 2021, 06:26 shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Laurence, > > Thank you for your response. If I know the initial & > final step & if we just check the difference in energy of those two steps, > whether the difference in energy can be taken as activation energy? > > with regards, > > On Tue, 20 Jul 2021 at 16:51, Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> If you can isolate the transition state, e.g. by symmetry, then you can >> do it directly. Otherwise there is no NEB currently in Wien2k. >> >> _____ >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Györgyi >> www.numis.northwestern.edu >> >> On Tue, Jul 20, 2021, 06:03 shamik chakrabarti <shamik15041...@gmail.com> >> wrote: >> >>> Dear Wien2k users, >>> >>> Is it possible to compute the activation energy of >>> hopping of Li/Na in an electrode material by using wien2k? >>> >>> Any response will be appreciated. >>> >>> 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 >>> >>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wnXPdfCg$ >>> SEARCH the MAILING-LIST at: >>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wSHLR63g$ >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19Ryisd69Q$> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19RvTUXigw$> >> > > > -- > 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 > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19Ryisd69Q$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19RvTUXigw$ >
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