[Wien] WRONG SYMMETRY in spin-orbit calculation

Chur Allen anin1996 at hotmail.com
Tue May 10 10:53:59 CEST 2005


Dear wien2k users:
   I am doing a calculation with spin orbit. After the SCF, I noticed that 
in case.outputso files,for some atoms there is WRONG SYMMETRY warning ,for 
example:

*********** spin-orbit calculation **************
  non-spin polarized case
LMAX=           4  S-O eigenvectors and eigenvalues
Emin=  -7.0000 Emax=   3.0000
WRONG SYMMETRY
atom  3 det   0.00000
WRONG SYMMETRY
atom  4 det   0.00000
WRONG SYMMETRY
atom  6 det   0.00000
................................

I dont know what it means and whether my result is correct.Can anyone give 
me some hints or tell me where i make the msitake?
I appreciate your help!

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