Dear Prof. Marks, I am replying to all of your comments as below;
On Tue, 19 Oct 2021 at 12:50, Laurence Marks <laurence.ma...@gmail.com> wrote: > To what extent does the existing literature indicate that, for your > compound, positions change with full hybrids? > I have used HSE06 for a structure having experimental lattice parameters & coordinates, however, it showed large forces > 200 mRy/au for some atoms. > > To what extent is it relevant for you to use a full hybrid? Of course in > some cases they are bad! > I have simulated redox potential with both GGA+U & HSE06 for an experimental structure. With HSE06 we are getting redox potential close to experimental values. > > To what extent do properties you might want to know (such as band gaps) > depend upon minor lattice parameter changes? > My main concern is the redox potential which obviously depends on & can be found accurately with groud state configuration > > How accurate is the experimental data you are comparing to? > There are several expt. literature which indicates the same expt. voltage for the oxide material > > Have you searched the non-W2k literature? > Yes. In literature, it has been described that we can achieve accurate redox potential by using HSE06. The link for the same is: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.92.115118 > > Have you searched the list? > Yes, but have not get any useful information.. > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what > nobody else has thought" Albert Szent-Györgyi > > On Tue, Oct 19, 2021, 1:31 AM shamik chakrabarti <shamik15041...@gmail.com> > wrote: > >> Dear Wien2k users, >> >> As we know that atomic coordinates can not be >> optimized using HSE06, *should we optimize cell shape & coordinates with >> GGA, prior to applying HSE06 and then use HSE06 for further optimization of >> lattice parameters?* >> >> Any response will be eagerly awaited. >> >> Thanks & 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!F9qNuZr_PuUFuFoMB5AyaMlX1wk3oEtp-vDOv0uSs-DmQU3DmB7NyvzwIflYsfDQHZPTRA$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!F9qNuZr_PuUFuFoMB5AyaMlX1wk3oEtp-vDOv0uSs-DmQU3DmB7NyvzwIflYsfDaY1u9jA$ >> > _______________________________________________ > 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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