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.t...@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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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