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
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