[Wien] Question about large RKmax

[안교훈]

Thank you for your helpful comments.
I will try to check them. (i, ii, iii, and PPS)
If there is something special, I will briefly report here.

Thank you again :)
- Kyohn
 -----------------------원본 메세지-----------------------
보낸사람: "Peter Blaha"<pblaha at theochem.tuwien.ac.at>
받는사람: wien at zeus.theochem.tuwien.ac.at
보낸시간: 2017-09-15 00:04:59 GMT +0900 (Asia/Seoul)
제목: Re: [Wien] Question about large RKmax

Hi,

Yes, your graphs make sense to me. On the scale of a tenth of a mRy
convergence can become very difficult, in particular for heavy elements.

I'd believe the RKM=12 results, but beware my final note.
I'm not sure where the oszillation in Etot comes from.

Important for this kind of precision: RKMAX is not the only parameter.
You mentioned BIG spheres: Did you make sure that
i) lvns has been increased and results are converged
ii) there's no problem with linearization energies (maybe add a HDLO,..)
iii) eventually you even need to increase the LM list in case.in2, in
particular when :FIT (in the scf file) is not good.

PPS: Since you have 5d elements, there are 4f semi-core states. For
these spheres I'd put them into the core, as they are so confined an
never leak out. You have to use charge-cutoff instead of E-cutoff in lstart.

Regards
Peter Blaha

On 09/14/2017 03:34 PM, Kyohn Ahn wrote:
> Dear WIEN2k users
>
> I'm sorry.
> In the last mail, the link was broken,,
>
> I have a problem about large RKmax.
> Please see the attached file:
> There are some parts of bandstructure of my system
> with various RKmax values.
>
> In my case only a large RKmax (11~12) shows good results.
> Is there anyone who had similar experiences?
>
> # Details:
> # The smallest Rmt = 2.5 (atomic distances are pretty long) /
> # Heavy elements from Os to Bi line /
>
> My biggest concern, really, is that
> whether the results are in the "numerical linear dependency" problem
> or not. Is there any other method to check the issue?
>
> Thank you for reading this email.
> Any response in this regard will be very helpful for me.
>
> With best regards
>
> - Kyohn
>
>
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--

P.Blaha
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