[Wien] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

I am 200% certain that these questions arise because Wien2k is not giving
you the result you think it should. I am 2000% certain it is not converging
because you have made mistakes. You must check that you have a valid
calculation.

On Wed, Oct 6 <shamik15041981 at gmail.com> wrote:

> Dear Wien2k users,
>
>                          I have few questions regarding mixing parameters
> & force optimization
> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
> convergence will come slowly?
>

Do not do this.

(2) Whether it will be accurate?
>

Not a relevant question.

(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?
>

No. If you do not get force convergence with PORT it means that you have
invalid patameter

>
> Any response will be eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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