[Wien] Query regarding clean_lapw

[shamik chakrabarti]

Dear Prof. Tran,

                    Yes the system is a metal. Do you think using PRATT
will be reasonable as Prof. Blaha once said that he would not play with the
PRATT mixing?

with regards,

On Sat, 11 Jun 2022 at 00:40, <fabien.tran at vasp.at> wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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