I am a little confused about what should be the correct number of kpoints that I wanna use. I am currently working on a small cluster so picking a high value(even around 10) gives me a memory fault. My first question is how does choosing the k points vary for nanostructures and for bulk.
For our geometry optimization we use a k-points
Automatic generation
0
Monkhorst-pack
1 1 1
0 0 0
And for calcualtion of DOS we have been using 3 3 3
which I think is less. I am currently exploring how the DOS vary for various values of K Points. And the values vary a lot when I take 4 4 4
instead of 3 3 3
. Why is this happening!
1 1 1
for ground state minimization but I am still a little unsure about using1 1 1
for different properties. Mainly for DOS and Linear optical properties. I have also read that increasing the number of KPoints actually gives me wrong results. Is that true ?? $\endgroup$