Re: [Wien] [ERROR: NEC01 charge leakage too large]

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

[Wien] [ERROR: NEC01 charge leakage too large]

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