[Wien] [WIEN]a problem on "x irrep -so"
Jiang Jun
czjiangjun at hpsv.pku.edu.cn
Thu Aug 3 17:52:26 CEST 2006
> Why would you run CsCl spin-polarized ?????
In fact,I just want to test the function of this program irrep and see how it
to deal with the double-valued space groups.
> Did you use init_so and take into account the reduced symmetry in a
> spinpolarized + so calculation ?
Yeah,I followed the UG,init_so and took into acount the reduced symmetry.
By the way,program symmetso had the space groups from O_h-P221(m-3m) to D_4h-
P123(4/mmm) correctly.
----
Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
Welcome to Rarelab BBS (http://bbs.chem.pku.edu.cn)
More information about the Wien
mailing list