[Wien] Oscillating convergence

[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 <pblaha at 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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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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