Unfortunately I haven't got the SRC_RMTCheck in my WIEN2k install dir, maybe because I use 8.3 version. Could you please send it to me or publish on the WIEN2k web site?
Thanks, Maxim 21.04.2011 21:39, Laurence Marks ?????: > No, SRC_RMTCheck (search for RMTCheck). If you cannot find it, let me > know -- I have to teach in a few minutes... > > 2011/4/21 Maxim Rakitin<rms85 at physics.susu.ac.ru>: >> 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> >>> 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>: >>>> 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> >>>>> 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 >>>>> web: http://www.susu.ac.ru >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> 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 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 >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> 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 >>> Chair, Commission on Electron Crystallography of IUCR >>> 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 >>> 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 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 >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > >