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

[Changhoon Lee]

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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