Re: [Wien] Structure optimization with TEMP
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 wrote: > Thank you so much Prof. Tran, I got it. > > With regards, > > On Tue, Jun 21, 2022, 18:41 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, 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 ___ 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
Re: [Wien] Structure optimization with TEMP
Thank you so much Prof. Tran, I got it. With regards, On Tue, Jun 21, 2022, 18:41 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, 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 > ___ 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
Re: [Wien] Structure optimization with TEMP
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, 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
Re: [Wien] Structure optimization with TEMP
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, 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
Re: [Wien] Structure optimization with TEMP
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
[Wien] Structure optimization with TEMP
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
