[Wien] [WIEN]a problem on "x irrep -so"

[Peter Blaha]

Why would you run CsCl spin-polarized ?????
Did you use init_so and take into account the reduced symmetry in a 
spinpolarized + so calculation ?

> Dear all:    For calculation of CsCl with spin-orbit coupling and spin-polarized, I use spin-direction (0,0,1) and keep IPR=1, KPOT=1 in case.inso.
>     After running 'x lapwso -up',I input command 'x Irrep -so -up'.It ended without any error or warning messages.However,I found that for each k-point in CsCl.outputirdoup, it read "X not equal for all elements in the class "in this case C2, C2', and C2" and could give none of the irreducible representation but ?? for each eigenvalue of full of the k-points in the output file.
> Anyway,I could get the correct representations in the outputirdoup file when I run just "x irrep -up/dn" .
> I greatly appreciate all your help!Best wishes!                                               Yours sincerely Jun ----    Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)    Welcome to Rarelab BBS    (http://bbs.chem.pku.edu.cn)
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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