Wien2k will by default always use the smallest possible unit cell.
Eg. for a fcc Cu cell (F -attice), you have only one atom (0,0,0), but if you
want to run this in a simple cubic lattice (P lattice, identical lattice
parameters),
you would have 4 atoms (+(0.5,0.5,0) and permutations).
However,
I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the
file struct should be as below;
You asked for the hexagonal information -- which you got. This does
define the correct lattice, and wien2k can read/understand this, but
cannot work with such a structure file as such. As s
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