[Wien] Structure optimization with TEMP

[fabien.tran at vasp.at]

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:
>>> 
>> 
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> 
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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> Wien mailing list
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