[Wien] Structure optimization with TEMP

[shamik chakrabarti]

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
> >>> _______________________________________________
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> >>
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> >
> > --
> >
> > 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
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