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,
Thank you so much Prof. Tran, I got it.
With regards,
On Tue, Jun 21, 2022, 18:41 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
>
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
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
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
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
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