[Wien] Problem with Energy Separation in LAPW2

[Peter Blaha]

Please check case.output2

D.A. Tompsett schrieb:
> Dear All,
> 
> I am trying to run a supercell calculation of transition metals in a 
> Laves AB2 type phase. The supercell contains 96 atoms and one atom of 
> type B doped onto the site of an A atom.
> 
> My calculation is repeatedly failing in LAPW2 and the stderr shows a 
> QTL-B error. My case.scf2 looks like:

> Can anyone suggest to me how I might fix this problem or where I should 
> look to solve it?
> 
> Many thanks,
> David Tompsett.
> 

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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