> Hi all,
>
> I've got a (silly, I'd say) question regarding the subroutine reclat. I
> wanted to see the cartesian components of the reciprocal lattice vectors.
> when I take a supercell of graphene with
> lattice vectors along x and y, I get:
>
> reclat: Unit cell vectors (Bohr):
> a1: 64.2734938385 0.0000000000 0.0000000000
> a2: 0.0000000000 9.2770797408 0.0000000000
> a3: 0.0000000000 0.0000000000 32.4697790909
> reclat: Reciprocal lattice vectors, not scaled by 2*pi:
> b1: 0.0977570213 0.0000000000 0.0000000000
> b2: 0.0000000000 0.6772805110 0.0000000000
> b3: 0.0000000000 0.0000000000 0.1935087174
>
> Now, the direct lattice vectors are correct, but I would expect that
> $b_{1x}=2*pi*a_{2y}$; instead $b_{1x}=2*pi*a_{2x}$, and something
> analogous happens for $b_{2y}$. Am I missing something, or is the
> condition
>
> $\vec b_{i} \dot \vec a_{j}$
>
> not obeyed by the subroutine reclat?
Dear Marcos -
Yes it is: each reciprocal vector is orthogonal to
TWO OTHER ones in the direct lattice.
That means for orthorhombic lattices:
each reciprocal one is aligned with its corresponding direct one,
and has its recioprocal length.
Exactly as you have it...
Best regards
Andrei Postnikov
