Dear wien2k users,
I am trying to run an mbj calculation for a spinel
compound. It shows ghost-band error in its first cycle. However, either in
GGA or GGA+U the same struct file showed no error and calculation converge
smoothly. I have check the case.scf2 file & it shows,
:WARN : QTL-B value eq. 19.18 in Band of energy -1.72960 ATOM= 38 L=
1
Any response in this regard is greatly awaited.
Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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