As Martin Kroeker said, you have a positional error and "x patchsymm" thinks that your z-position should be 0.83333333 (i.e. 5/6). I strongly suggest that most beginners check their structures using this utility as it frequently finds small errors.
This may or may not solve the problem. If it does not you need to provide more information about the parameters, e.g. RKMAX, num_k. On Wed, Feb 5, 2014 at 4:29 AM, Muhammad Sajjad <sajja...@gmail.com> wrote: > Dear Peter Bala and other wien2k users > > I am running SCF calculations for Se (structure is attached) with WCGGA and > LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves > exhausted) appear and I try to solve it as suggested in M. list (like > increasing Rkmax,switching to broading method TEMP=0.002, decreasing > kpoints) ut the proplem is still appearing. > > Then I used LSDA and tis time the error arises in LAPW 1 and its statement > is > > Error in LAPW1 > > 'SELECT' - no energy limits found for atom 1 L= 2 > > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > According to UG and M.list suggestions ( decresing Rkmax, switching to > broading method (TEMP=0.02), increasing Gmax values, reducing mixing factor > to 0.1 and switching to PRATT mixing scheme, increasing difference between > Gmax and Gmin) but the same error persists. > > > > Kindly suggest me the possible solution. > > With thanks and regards. > > M. Sajjad -- 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@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
