If your present calculation "diverged", I'd restore the GGA+U calculation.
Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
Dear Prof. Blaha,
By grid to 0.01, I mean the mixing parameter in
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
0.05 as alpha from the scratch?
Looking forward to your reply.
with regards,
On Wed, 12 Jan 2022 at 13:38, Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I'm not too surprised. In HSE there is not only a dependency on the
density (which is "mixed") but also on the wave functions. This HF
potential due to them is "mixed" with 100 %.
Maybe it helps when using a small alpha at the beginning (0.05 instead
of 0.25) for the amount of HF (case.inhf), later on increase it when
reasonably converged.
PS: I would probably not play with PRATT (except you can clearly
decrease :DIS significantly without oszillations) and I don't know what
you mean with: "grid to 0.01" ???
Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
> I have started a simulation of ABCO4 oxide
> material with 64 atomic unit cell using HSE06. However, the energy &
> charge convergence is oscillating between 0.08-0.008 and 0.5 -
0.2 for
> around 100 cycles. The same structure was converged using GGA+U.
I have
> used 1 k-point & also change the grid to 0.01 & used PRATT for
several
> cycles now. What could be the remedy?
>
> (1) Is it that we need to use more than 1 k-point for convergence
> (2) There is something wrong with the structure (However the same
> structure is converged with GGA+U)
>
> Looking forward to hearing from you.
>
> 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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