[Wien] Structure optimization with TEMP

[shamik chakrabarti]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220621/72ba60c1/attachment.htm>