[Wien] about famous QTL-B and ghostband problem
Hongjun Xiang
xhongjun at mail.ustc.edu.cn
Thu Oct 26 17:39:24 CEST 2006
Dear wien2k users,
I am using spin orbit and LDA+U to calculate a system with Na+ ions.
The scf finished normally without any such message like
"Check for ghostbands or EIGENVALUES BELOW XX messages" in
case.output2up/dn file.
However, when I calculate the DOS using:
x lapw2 -qtl -up -so
x lapw2 -qtl -dn -so
I found in case.output2up file:
QTL-B VALUE .EQ. 34.42258 in Band of energy 2.31653 ATOM=
2 L= 1
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
My .in1 file for Na looks like:
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
...
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.86 0.005 STOP 1
1 -1.80 0.010 CONT 1
1 0.30 0.000 CONT 1
...
K-VECTORS FROM UNIT:4 -7.8 2.5 emin/emax window
The fermi energy is 0.56930 Ry.
Apparently, the ghostband (if it is) is located in very high energy and is
related to the LO orbital for Na p orbital with energy parameter 0.30.
My questions are:
Is my scf result correct?
Should I change 0.30 to some other high value (such as 1.3 Ry) and
restart scf?
Is this unoccupied LO for Na p orbital necessary?
Or can I ignore this since I am not interested in the DOS with energy
higher than 2 Ry?
Thank you very much.
Best regards,
Hongjun Xiang
=============================================================
H. J. Xiang
Postdoctoral Research Assistant
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
Tel: 001-919-515-8919
http://www4.ncsu.edu/~hxiang/
=============================================================
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