[Wien] hexagonal structure problem in StructGen

ARIN CHURCH anin1996 at gmail.com
Tue Jan 16 10:16:59 CET 2007


Dear wien users,
I have a structure which is hexagonal with spacegroup R-3C(167). However,
when I input structure in StructGen,
I found it generate struct according to R-3C rhombohedral axes, for example,
the wyckoff position of (x, 0, 1/4)
should be 18e and (x, y, z) be 36f in hexagonal axes, but it just generates
12f positions.  then I can't get the proper struct.
How to deal with this? Is it a bug of wien2k? Thanks in advance.(my wien2k
version is wien2k_06.3)






Arin
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