Hey everyone,
my research is related to computational materials field and DFT usage.
my professor told me that if I'm putting Kx for example as 1 (Gamma division), it means the system ignores the periodicity of that direction in the calculations. is this right? if so, what is the explanation?
thank you,
Eitan
We take in general k-point a/c to our need, So for 3D-crystal, it will definitely something 4 4 4, 5 5 5 and anything else...but for 2D-crystal, it will be 4 4 1 or 1 4 4 or 4,1,4 that means the system now periodic only in two directions.
I hope you understand now...
Anjna Devi hey Anaja.
thank you for your answer, but i still dont understand why if i put kpoint as 1, it means no periodicity.. can you explain?
See, if we do 4 4 1 that means system is repeating itself in x,y and along z,there is vacuum, so that system will not repeat along z- direction.
You can check it by opening crystal in P4vasp software and repeat the structure and play with that you Will get your answer.
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