F, B, C(orthorhombic) lattices => conventional reciprocal vectors are
used in case.klist_band
H, R, P lattices => primitive reciprocal vectors are used in case.klist_band
C(monoclinic) lattices => xcrysden and the WIEN2k documentation
(usersguide, code notes) say primitive reciprocal vectors are used.
However, I believe that conventional reciprocal vectors are actually
used in case.klist_band [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06205.html
].
Spacegroup 225 is an F lattice, so conventional reciprocal vectors are
used as mentioned.
On 6/8/2015 8:47 AM, t...@theochem.tuwien.ac.at wrote:
The k-points in case.klist(_band) are written in terms of
reciprocal-conventional vector.
On Mon, 8 Jun 2015, nju...@sina.com wrote:
Dear all
I was use wien2k to calculate the band structure, and I have several
problems.
one is that the klist of band is in the unit of reciprocal-conventional
vector or reciprocal-primitive vector?
for example: the 225th group X point is (0,0.5,0.5) in
reciprocal-primitive
but is (0,0,1) in reciprocal-conventional vector.
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