[Wien] How to generate the C19 structure (alpha-Sm)?
Claudio Cazorla Silva
c.silva at ucl.ac.uk
Mon Dec 17 14:01:05 CET 2007
Dear wien2k users,
I want to calculate some of the properties of Y in the C19 (alpha-Sm)
phase, however,
I'm finding some problems in generating the structure file with the
Structgen program.
The primitive vectors of this lattice coincide with the rhombohedral
ones, making c = 9*((2/3)**1.2),
and the basis vectors are three: b1 = (0,0,0), b2 = (0,0,2/9) and b3 =
(0,0,-2/9), in cartesian coordinates.
The group symmetry corresponding to this structure is 166 R3_m.
I choose three inequivalent atoms, for the basis vectors, and option "R"
in the StructGen interface, however,
when latter I initialize the calculations the correct group symmetry is
not recognized and the C2/m is proposed instead.
Could any of you help with this? Many thanks in advance.
Dr. C. Cazorla Silva
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