[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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