[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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