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"<pbl...@theochem.tuwien.ac.at> 받는사람: wien@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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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