[Wien] Oscillating convergence

[Peter Blaha]

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
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