[Wien] Query regarding clean_lapw

[fabien.tran at vasp.at]

If the calculation really did not seem to converge (:ENE was oscillating 
or :DIS was staying at some high value for ever) then yes it may be 
better to delete the case.vector files with clean_lapw and regenerate 
case.clmsum in some way (with dstart or with some functional, PBE or 
PBE+U).

I can not remember the details of your system and convergence problems 
(was it a metal?), but this has already happened that I could converge 
only by using PRATT with a very small mixing factor (0.05) in case.inm. 
Using TEMP instead of TETRA in case.in2 may be worth to try.

On 09.06.2022 10:15, shamik chakrabarti wrote:
> Dear Wien2k users & Prof. Tran,
> 
>                                     As I am not getting convergence
> with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using
> your earlier advice. My query is:
> whenever I need to change Alpha, should I need to do clean_lapw every
> time?
> 
> Looking forward to your advice in this regard.
> 
> with regards,
> 
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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