Thank you Laurence and Evgenia, Laurence, do you mean x_lapw script which attached to 2 emails in the mailing list? 1) [Wien] severe bug in x_lapw by Peter Blaha on 22.06.2010 2:03. 2) Re: [Wien] LAPW2 crashed in parallel mode by Peter Blaha on 01.07.2010 16:09.
Thanks a lot for your help. Maxim 21.04.2011 19:57, ??????? ???????? ?????: > Maxim, perhaps, you are interesting in calculation of the formation > energies. > And therefore, I am personally not sure, how is then better (and > correct) to estimate this value when Fe atoms have different RMT's in > one supercell. > As Laurence very well explained, when "you use different RMTs for the > Fe in effect you make them different". > > 2011/4/21 Laurence Marks <L-marks at northwestern.edu > <mailto:L-marks at northwestern.edu>> > > An approximate explanation, but first a caveat: dealing with small > RMT's in Wien2k is not completely trivial. > > In Wien2k you have two different basis sets, a radial grid + orbitals > inside the RMT, plane waves outside. If you use different RMTs for the > Fe in effect you make them different. For instance, try setting up a > Fe cell with two different RMTs (i.e. a supercell), converge it then > do aim. You will find that there has been a small charge transfer > between the Fe's, which will go to zero as you increase RKMAX. > > For your problem, I would go beyond setrmt (which is OK, but not > always optimal) and use a smaller RMT for the C (maybe 1.3) and > increase that for the Fe. You will have to do this by hand. Be careful > about going too small with the C as if you do you will lose core > charge (although .lcore helps); you also need to be careful about > losing core electrons from the Fe. In both cases look in case.outputm > to see how far the core integrals are from integers. Scale RKMAX so > RKMAX/min(RMT) is roughly the same (e.g. 3.5), although you need to > add a bit when you decrease the RMTs. Probably something like 5-6 > should be good for your problem. > > How to chose the "right" RMTs? I don't have any great wisdom, others > might have. I tend to use RMTCheck (look in the mailing list, or I can > ask Peter to add it to the contributed software) and check that the > step in the gradients at the RMT for the different atoms are > comparable. In most cases this gives results similar to setrmt. In > principle you can also do calculations for different values with > RKMAX/min(RMT) fixed and look for the minimum energy -- the few times > I've done this the results are about the same. Another method would be > to try and balance the charge lost in the core integrals, which gives > a similar result. > > 2011/4/21 Maxim Rakitin <rms85 at physics.susu.ac.ru > <mailto:rms85 at physics.susu.ac.ru>>: > > Thank you Evgenia, > > > > I've already seen that link, but I'd like to get information why > it is not > > possible from physical point of view. > > > > Maxim > > > > 21.04.2011 16:53, ??????? ???????? ?????: > > > > Dear Maxim, > > > > identical elements should have identical RMT's. > > This link might help you > http://www.wien2k.at/reg_user/faq/rmt.html . > > > > 2011/4/21 Maxim Rakitin <rms85 at physics.susu.ac.ru > <mailto:rms85 at physics.susu.ac.ru>> > >> > >> Dear WIEN2k community, > >> > >> Is it correct to perform calculations with different Rmt radii > for atoms > >> of one type, e.g. Fe? > >> > >> I need to calculate total energy of a systems containing one > interstitial > >> carbon atom in bcc iron matrix. Carbon has quite large > MT-radius comparing > >> with H atom, so StructGen sets Rmt(Fe) to 1.59 a.u. and Rmt(C) > to 1.41 a.u. > >> for lattice constant 5.394 a.u. In some papers (C. Domain et > al., PRB 69, > >> 144112 (2004)) Rmt(C) is even large than I got (~1.6 a.u.) and > Rmt(Fe) is > >> also much larger (~2.4 a.u.). But if I use the radii from the > article, > >> WIEN2k doesn't allow me to perform further procedures - nn gives me > >> information about overlapping spheres. > >> > >> Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except > of the > >> nearest iron atoms? > >> > >> Thanks in advance for your answers. > >> > >> -- > >> Best regards, > >> Maxim Rakitin > >> South Ural State University > >> Chelyabinsk, Russia > >> email: rms85 at physics.susu.ac.ru <mailto:rms85 at > physics.susu.ac.ru> > >> web: http://www.susu.ac.ru > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > > Evgeniya Kabliman. > > Insitute of Materials Chemistry Vienna University of > Technology > > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > > Tel: +43 1 58801 15674 Fax: +43 1 58801 15698 > > evgeniya at theochem.tuwien.ac.at > <mailto:evgeniya at theochem.tuwien.ac.at> http://www.imc.tuwien.ac.at > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu <http://www.numis.northwestern.edu> > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ <http://www.numis.northwestern.edu/> > Research is to see what everybody else has seen, and to think what > nobody else has thought > Albert Szent-Gyorgi > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > Evgeniya Kabliman. > Insitute of Materials Chemistry Vienna University of Technology > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > Tel: +43 1 58801 15674 Fax: +43 1 58801 15698 > evgeniya at theochem.tuwien.ac.at <mailto:evgeniya at theochem.tuwien.ac.at> > http://www.imc.tuwien.ac.at > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... 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