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 >
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