Thank you Sir, I have attached my struct file for you. For RMT I used 2.5 for Sb and 2.0 for S, but when I set automatically RMT and cont.. editing the RMT of the two different atoms become same, i.e. 1.43. Also as you have said I lower the core-separation energy to -8.0 Ry and -10.0 Ry, and I got the same leakage (0.074 for Sb and 0.021 for S).
On Monday, October 14, 2013 3:19 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: First guess: Is your struct file correct ??? Sb is a fairly big atom and usually has large distances to its neighbors. What is your RMT of Sb. If you are forced to use a small RMT for "real" reasons, lower the core-separation energy to -8.0 Ry. Still core leakage (must be terrible small spheres ???) When using .lcore, your error information is completely unspecific. Nobody can help, but I doubt very much that it has to do with core-leakage, but the problem might be too large basis set due to unphysically small spheres,..... On 10/14/2013 06:57 AM, Lawal Mohammed wrote: > Dear users and developers, > > I am a new user trying to initialize calculation for a (20 atoms) in > unit cell (a sulfide material) with a Pnma (No.62) spacegroup. My > problem is I got this warning. > WARNING: 0.254 Sb CORE electrons leak out of MT-sphere !!!! > I checked the WIEN2k.outputst for which atom/states the core-leakage > occurs and rerun lstart with lower core-seperation energy. But still the > warning appears, then I try to increase RMT, again the problem persist. > And when I neglect the core-leakage error thinking that the .lcore will > created and directs the scf-cycle to peform a superposition of core > densities, as mentioned in UG. The SCF hangs-up (still hangs-up). > Furthermore, I got this (Error in LAPW2) in the the case.output file. > HELP PLEASE! > Thanks in advance for your response. > MOHAMMED Lawal > Universiti Technologi Malaysia > > > > > _______________________________________________ > 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 WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ 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
_root_WIEN2k_0021_0021.struct
Description: Binary data
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