Dear Prof. Delamora, Thank you for your reply. You are right that we should keep Rmt (Li) to 1.66 for both cases. However, my question is whether such a small difference in Rmt of 0.06 would influence total energy in a considerable way?
with regards, On Sun, 26 Jun 2022 at 06:30, delamora <delam...@unam.mx> wrote: > I would assume that if you want to compare these 2 systems in energy then > you need to use the same Rmt in both systems, and it would be with 1.66, > otherwise I assume that in the secont system (after Li extracction) the > spheres will overlap if 1.72 is used. > Now, if you have different # of atoms in each system then I cannot see how > you can compare these systems. > > Pablo > > ------------------------------ > Dear Prof. Blaha, > > In a lithium-based compound, I have Rmt(Li)=1.72 while > after extraction of 1-mole lithium the Rmt of the rest of the Li atoms > becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the > calculation of Li extraction voltage or I may need to fix both of them > either at 1.72 or at 1.66? > > Looking forward to your advice. > > with regards, > > On Sun, 22 May 2022 at 21:35, shamik chakrabarti <shamik15041...@gmail.com> > wrote: > > Thank you, Sir. I understand. > > On Sun, 22 May 2022 at 21:18, Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > > When these are 2 independent calculations, the RMT can differ and the > optimal choice should be taken for each compound. > > If you want to compare total energies (or maybe partial charges), the > RMTs must be identical. > > Am 22.05.2022 um 16:22 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have a basic question regarding Rmt. Whether the > > same element at different compounds can have different Rmt? > > > > Looking forward to hearing from you. > > > > 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 > > -- > -------------------------------------------------------------------------- > 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 > > > > -- > 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 > -- 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