Dear wien users,
is it possible to consider for s.o.f.'s 1 and mixed occupancy in struct
file? I create a struct-file out of a cif-file, which contains the position
x=0.32445 y=0.25 z=0.49864 shared by 0.728 Cu1 and 0.272 Sn1, but wien2k does
not accept this.
Thanking you in anticipation,
Dear Julia,
As all DFT code Wien2k can only work on a clearly defined atomic
structure in the 3D space. As a consequence, each crystallographic sites
are fully occupied.
When a partial occupancy is observed experimentally, one solution
consists to create a supercell (which will be lower in
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