[Wien] Structure optimization with TEMP

[shamik chakrabarti]

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 <shamik15041981 at gmail.com>
wrote:

> Thank you so much Prof. Tran, I got it.
>
> With regards,
>
> On Tue, Jun 21, 2022, 18:41 <fabien.tran at 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.tran at 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 at 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 at 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 at 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 at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220727/85fd74da/attachment.htm>