> 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
