At a minimum we need to know the RMTs, maybre more. I suspect that you input the unit cell in Bohr whereas you should have used Angstroms. I expect your RMTs are very small (<1 au) so everything will be wrong
___ Professor Laurence Marks (Laurie) Walter P Murphy Professor Emeritus Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Sep 19, 2023, 21:05 Changhoon Lee via Wien1. < wien@zeus.theochem.tuwien.ac.at> wrote: > Hi, this is Changhoon Lee > > I am a beginner of Wien2K. > I searched for this problem on the mailing list, but it did not help me. > > I made the TiC file like a tutorial. > but 'run SCF' section shows an error. > > > > stop error > > ERROR: NEC01 charge leakage too large > CORE END > LAPW2 END > LAPW1 END > LAPW0 END > > The structure of TiC file is same as in the tutorial. > > a=b=c= 4.328 and Ti, Z= 22. C, Z=6, pos x = y = z = 0.5 > I set RMT 3. at [set automatically RMT and continue editing] > > and Initialize section , I typed just 500 on K-points. > And I clicked "Check Batch values" and I made it > > And then, [run scf] section, it didn't work. > > Can you answer this question? > Or, do you need any more information? > > Best > Changhoon Lee > > > _______________________________________________ > 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 >
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