Thank you so much Prof. Tran, I got it. With regards,
On Tue, Jun 21, 2022, 18:41 <fabien.t...@vasp.at> wrote: > Yes, this should be the most simple procedure to follow: first optimize > the geometry with PBE and then use HSE06 with TEMP. > > Besides, with PBE you can check what is the influence of using TETRA or > TEMP on the final property that you want to calculate. > > On 21.06.2022 14:39, shamik chakrabarti wrote: > > Dear Dr. Bhamu & Prof. Tran > > > > I am getting convergence as long as I am using > > spin polarization with TETRA is case.in2c. However, with the optimized > > structure (as obtained using SP & TETRA) when I apply HSE06 I am not > > getting convergence & I need to shift to TEMP. Whether these will give > > the correct solution: (1) str optimization with TETRA & (2) apply TEMP > > while using HSE06 for simulation of total energy. > > > > with regards, > > > > On Tue, 21 Jun 2022 at 17:54, <fabien.t...@vasp.at> wrote: > > > >> For a metal the total energies obtained with TETRA and TEMP will be > >> different. > >> > >> If there is no way to achieve convergence with TETRA, then all > >> calculations should be done with TEMP. > >> > >> On 21.06.2022 14:11, shamik chakrabarti wrote: > >>> Dear Wien2k users, > >>> > >>> We know the total energy/unit cell will be > >>> different for two cases with TETRA or TEMP. However, a converged > >>> structure obtained using TETRA will be same as obtained with TEMP > >> or > >>> different? > >>> > >>> 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 > >> _______________________________________________ > >> 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 > _______________________________________________ > 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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