Density Functional Theory, First Principle Calculations, Theoretical Condensed Matter Physics, Material Science, Solid State Physics
No, I think you need to use a dense mesh for kx, ky, and kz, then select the energy value you need.
thanks for your answer but i am still confused. In output files of VASP, we get EIGENVAL file which contains all energies and IBZKPT file which contains all kx,ky and kz points but how can i know that for a specific energy like Ef+20 meV what are the possible combinations/values of kx,ky and kz? Please if possible, explain it in detail.
It seems you misunderstand the meaning of kx,ky,kz, perhaps?
They specifiy how many sampling points you use in the reciprocal lattice. There is no direct connection between the size of the k-mesh and a particular energy value; it is just that when your k-mesh is too coarse, your results will be ot very precise.
Standard books on DFT (like Sholl/Steckel) explain this in some detail.
thank you, Dr. Martin Baeker. actually, i want to plot 3D iso-energy surface at a certain energy (where two bands will cross) and for this, i have to know about all possible values of k's for that energy. do you have any idea about it?
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