Dear Prof. Blaha, Thank you Sir. I will try this.
with regards, On Tue, 20 Jul 2021 at 17:19, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No, this energy difference is NOT the activation energy. You need to > find the transition state. > > In the mixer there is a nice option, namely to use a constraint. > With this option you can eg. drive an atom from (X1,y1,z1) to a final > position, with the constraint that eg. the z1 coordinate should increase > to a certain value z2 (corresponding to the final state). x2,y2 will > follow the forces and get optimized (provided the movement along z is > not too fast. > > It works quite well, once you have found the proper parameters driving > the movement via some pseudoforces. > > Please checkout in SRC_mixer the corresponding doku. > > Am 20.07.2021 um 13:26 schrieb shamik chakrabarti: > > 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 > > <mailto: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 <http://www.numis.northwestern.edu> > > > > On Tue, Jul 20, 2021, 06:03 shamik chakrabarti > > <shamik15041...@gmail.com <mailto: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 > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wnXPdfCg$ > > < > 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$ > > < > 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 <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 > > < > 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 > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > 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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