How create band structure in P1 symmetry
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Dear QMQDCHEM,
The calculation of a band structure is not bound by the underlying symmetry of the system (speaking of 3D bulk). The key ingredient is the path in the Brillouin zone of the reciprocal space (which depends on the reciprocal lattice, which further is univocally defined by the direct lattice). In other words, a good path needs to be identified, and there are several ways of doing so.
One can consult standard databases, such as the Bilbao Crystallographic Server (http://webbdcrista2.ehu.es/cryst/get_kvec.html) or use automagic tools like SeeK-path (https://seekpath.materialscloud.io). The format of the INPUT file otherwise remains the same for all space groups.
Hope this helps!
Cheers,
Aleks -
Hi,
Let me just add that of course in P1 there are no special high-symmetry points to guide you in the definition of the path, so you need to be a little creative. For instance, you can start from Gamma (0 0 0) and go to the edge of the FBZ along the b1 reciprocal lattice (1/2 0 0), to then go to (1/2 1/2 0), then to (0 1/2 0) then back to Gamma (0 0 0) and then to the edge along the b3 reciprocal lattice (0 0 1/2). Or something else!
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