[Wien] scf no ghostband,x lapw2 ghost?
Chur Allen
anin1996 at hotmail.com
Thu Mar 24 04:53:18 CET 2005
Dear wien users:
I did a calculation with well convengence.I noticed that there seemed no
ghostband:
the case.scf2 files:
QTL-B VALUE .EQ. 3.25782 in Band of energy 0.32888
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
However, in order to see the DOS, I ran x lapw2 -so -qtl, there seemed
ghostband:
QTL-B VALUE .EQ. 989.78183 in Band of energy 2.87483
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
What is that mean? Why it will happen? My first calculation is reasonable ?
Best regards.
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