Dear Dr Bhamu & Prof. Marks, Thank you for your advice. I will read about activation energy in detail.
Thanks once again, with regards, On Tue, 20 Jul 2021 at 17:12, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Shamik, > > Please check with CI-NEB. Well implemented with Quantum Espresso. > You may need to read some literature as well. > > Regards > Bhamu > > On Tue, Jul 20, 2021, 8:33 PM Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> 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$ >>> >> _______________________________________________ >> 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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