I have a query regarding volume optimization in wien2k. "Option 1"
optimizes the volume by keeping a:b:c = constant. Now my question is:
in which case this "Option 1" is applicable?...is it only applicable for
cubic symmetry?
You can use it for any crystal. Very often, the total energy will
depends much more on the volume than on the c/a- or b/a-ratio.
The difference between cubic and other crystals is that for a cubic
crystal it is meaningless to vary anything else than the volume.
Similarly, for a tetragonal crystal you can change the volume and c/a,
but not b/a. For an orthorombic crystal can change volume, c/a, b/a. Etc.
Stefaan
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