[Wien] [WIEN]a problem on "x irrep -so"
Jiang Jun
czjiangjun at hpsv.pku.edu.cn
Tue Aug 1 16:51:04 CEST 2006
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
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