Thanks a lot Sir Laurence Marks, Sir,as you advisedto me, i have done already some of these things. i will do all of these as you recommended. in this case, you suggested that may be i didn't put the correct format for these two files.
i am very grateful to you. Highly Regards Arqum Hashmi ________________________________ From: Laurence Marks <L-marks at northwestern.edu> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Thursday, March 22, 2012 5:11 AM Subject: Re: [Wien] plz help required Some programs in Wien2k are flexible about the format of the input files; others are not. Almost certainly you have made a mistake in the format of case.inorb, for instance not enough spaces, not the right number of lines with the "U" or something else. Please read the userguide carefully. Calculating an oxide surface is not so simple, and doing it with LDA+U is more complicated. Some suggestions: a) Do a simple bulk calculation with LDA+U first, so you understand it. For certain you need to find the appropriate unit cell with LDA+U (volume optimization) as this is going to be different from that for LDA/GGA. If you do not have the appropriate parameters in the plane of the surface your results will be wrong, not because Wien2k is wrong but because you did the calculation wrong. b) I strongly recommend that you use a cell with inversion symmetry. In a very few cases (e.g. ZnO) this is not possible, but in general it is. Calculations with inversion symmetry are much faster and can be more accurate. It takes a bit more work to set one up, but it will pay off in the long run. c) For a surface you have to do an optimization of the internal positions -- in general these will be quite different from those in the bulk. I strongly suggest that you work through a simple optimization using the userguide first. For a novice a recommend PORT; for the expert MSR1a. Then transfer what you have learned to the surface and refine first with GGA (PBE, PBEsol, WC), change the in-plane lattice parameters if needed and refine again with LDA+U. d) I hope you have carefully checked the literature to see what the experimental structure is for your oxide. Oxide surfaces can be very complicated and you can end up spending a long time dong a calculation which is not relevant. There are a lot of irrelevant DFT calculations of oxide surfaces in the literature. 2012/3/22 arqum hashmi <arqumhashmi at yahoo.com>: > Dear wien2k users, > > Thanks Sir stefaan for your guidance. > > i calculated oxide material surface calculation with 50 atoms in unit cell. > Now i want to calculate it with LDA+U and this requires two files > case.indmc, case.inorb., i changed my case.inorb and case.indmc file > according to my need. but when i started scf cycle program stops and it > gives this message > > LAPW0 END > >>? stop error > > and when i checked the dayfile, it shows this message > > start ??? (Sun Nov 14 05:09:04 KST 2010) with lapw0 (200/99 to go) > >? ? cycle 1 ??? (Sun Nov 14 05:09:04 KST 2010) ??? (200/99 to go) > >>? lapw0 -p??? (05:09:04) starting parallel lapw0 at Sun Nov 14 05:09:04 KST >> 2010 > -------- .machine0 : processors > running lapw0 in single mode > 331.288u 3.272s 5:34.95 99.8%??? 0+0k 0+194632io 0pf+0w >>? orb -up -p??? (05:14:39) 0.012u 0.004s 0:00.01 100.0%??? 0+0k 0+32io 0pf+0w > >>? stop error > > also when i checked error files, in uporb.error file, it shows this message > > Error in Vorb. > > i cannot understand what is this error and how can i solve this. > > Please guide me, i will be very thankful to you. > > > > Best Regards > Arqum Hashmi > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120322/8c48d298/attachment.htm>
