Confusion about unit cell/supercell as it relates to k-point sampling
Based on my reading into DFT, the vectors that define the unit cell and the atom positions within the cell taken together make up the supercell. However, this doesn't seem to match with what a SIESTA supercell is: "an integer 3x3 matrix defining a supercell in terms of the unit cell." My questions on this are thus: how do we define the supercell in SIESTA? And, what is meant by SuperCell(ix, i)?
Now, as it relates to k-points, my understanding has always been that the reciprocal-space lattice vectors are defined by the real-space lattice vectors of the unit cell(s). However, it seems that the user defines this reciprocal-space cell via kgrid_Monkhorst
Further, k_Monkhorst_Pack can only be used with the diagon solution method. This makes it seem to me that k-points not used in Transiesta calculations, but this I'm sure is false. Which options then determine the reciprocal-space lattice vectors and k-point sampling density in Transiesta calculations?
Sorry for my confusion - it just seems that what I've read about k-point sampling doesn't quite map to the available options in Siesta/Transiesta.
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