I need lattice vector for k-points used for band-structure calculations in Siesta.
I dont know is it the language barier or just my misunderstanding of Your question but You must distinguish single atom from bulk crystal first. If You are interested in obtaining a lattice vector of the latter, you have to perform some geometry optimatization calculations (and depending on structure (space group) of this crystal maybe a series of SCF calculations vs structural parameters (e.g. a, c/a etc.) for equation of state calculation. If that is the case then find suitable .cif from any free database and start from there.
If on the other hand You want to get the k-vector path for a crystal that you are interested in then use paths that were publicated in this paper https://arxiv.org/abs/1004.2974
Konrad
@Konrad Gruszka, Thank you, Sir, For your answer, I'm looking for Lattice vector for a single atom.
Well, if You have only one single atom, then about what lattice are you asking? Lattice is always more than one atom (in fact, infinite number).
If You want to calculate isolated single atom energy inside some periodic simple (cubic) box with lattice parameter a, then to find the 'vacuum size' surrounding Your free atom aka a - vector or alat parameter or just the size of this box, then You should perform full tests of increasing this parameter vs total energy. Then, when this total energy will stop vary with increasing a You can leave this parameter as your new lattice vector.
You can start with 10 bohrs.
Konrad
@Konrad Gruszka,
Sir, I'm new to computational chemistry and don't know most of the terms, from the answer you've provided to me till now I think what you are asking is about the type of lattice and particular atom I'm looking for.
I'm especially interested in getting lattice vector for BCC Lithium(Li) & Potassium(K) atoms. I'll try to work on your suggested method to get lattice vector. Thank you
For Instance:-
LatticeVectors For Fe
0.50000 0.500000 0.500000
0.50000 -0.500000 0.500000
0.50000 0.500000 -0.500000
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