[Wien] Oscillating convergence

[Peter Blaha]

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 <pblaha at theochem.tuwien.ac.at 
> <mailto: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
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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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-- 
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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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