[Wien] Query regarding the k path selection for a supercell

[Anupriya Nyayban]

Dear users and experts,

I have done all the optimizations for 2*2*2 supercells in the case of 1)
ABxC(1-x)X3 and 2) ABxD(1-x)X3. The sgroup program suggests the space group
to be 2-P-1 for both the cases. The lattice parameters and angles for the
case 1) and 2) are (a, b, c different; α = 119.701 ◦ , β = 103.309 ◦ , γ =
90.0 ◦) and (a, b, c different; α=119.701◦, β=103.309◦, γ=90.0◦),
respectively. I have observed while selecting the k path using xcrysden
that the BZ of case 1) and 2) looks like the BZ of primitive orthorhombic
one and the BZ of the triclinic one, respectively. Therefore, the BZ as
seen using xcrysden is not consistent with the BZ offered by the space
group (2-P-1) for the case 1). Is it okay to continue with the BZ found
using xcrysden?

Thank you!!!

-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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