[Wien] After SCF total energy warning

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Sun Sep 12 14:28:18 CEST 2010


> after a first SCF cycle I inspected the .scf file and found the warning:
> -----------------------------------------------------------------------
> QTL-B VALUE .EQ. 2.54381 in Band of energy -0.94774 ATOM= 2 L= 0
> Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
> -in1new


This is likely to be harmless. Only if the QTL-B value becomes larger 
(say >5 ?), it is worth caring about this.

Stefaan


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