Dear Prof. Tran, I am working on lithiation in Graphene. I have a 2D Brillouin Zone. I have used TEMP for both Graphene & lithiated Graphene. My query is to calculate the lithiation voltage whether I need to use TEMP for Li also?
with regards, On Tue, 21 Jun 2022 at 18:50, shamik chakrabarti <shamik15041...@gmail.com> wrote: > 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 >> > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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