[Wien] QTL B error in NiO case

Lyudmila Dobysheva lyuka17 at mail.ru
Sun Apr 16 15:59:02 CEST 2017


10.04.2017 15:41, Dr. K. C. Bhamu wrote:
> I have notices this kind of error " 'l2main' - QTL-B.GT.15., Ghostbands,
> check scf files"
> But for NiO for which data was taken from one of Wien2k exercise.

In the attached struct file the distances between atoms are too large 
(about twice). Mixed Angstrom and a.u.?

Best wishes
   Lyudmila Dobysheva
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