[Wien] can't get the bandstructure,wrong symmetry in case.outputso
anin
anin1996 at gmail.com
Thu Apr 28 18:15:55 CEST 2005
Dear wien users:
I did a calculation of a supercell with 64 atoms (with spin orbit). The scf
is fine but when i try to plot the bandstructure, it is empty!
I did it like this:
x lapw1 -band
x lapwso
x spaghetti -so
then plot the bandstructure,i got nothing.
btw. there is no case.irrep* files.
I notice the begining of the case.outputso files:
*********** 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
................................
I think this may be the reason, but i dont know what it means, and the
case.error files are all empty.Can anyone give me some suggestion?Thanks
very much!
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