[Wien] Fe_cubic_229:QTL Error (Part II)

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Fri May 7 13:54:44 CEST 2010


>  2    0.547     0.000 CONT 1
>  2    1.2002    0.001 CONT 1
> 
> With such lines in case.in1 you MUST get ghostbands.

But not with

   2    0.547     0.000 CONT 1
   2    1.2002    0.000 CONT 1

, right? (this helps a lot in order to get a smooth energy-vs-volume 
curve for bcc-Fe, which is rather shaky otherwise)

Stefaan


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