[Wien] After SCF total energy warning

2010-09-12 Thread Bartosz Slomski
Dear Users, 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-parame

[Wien] After SCF total energy warning

2010-09-12 Thread Stefaan Cottenier
> 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 / > -in1ne