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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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