[Pw_forum] k_points

[raheleh vaziri]

Dear all,


I have some questions 
about the relation 
between grid (nk1, 
nk2, nk3) and (k1, k2, k3) offset. I am wondering 
if determination of offset depends on the grid or not? 
Also, when the grid is 
even, is the offset certainly odd? 
For example, 
I calculated energy for a system with two kinds of k_points (2 2 5 0 0 0 
and 2 2 5 1 1 1) and I observed  different energy for each of them.
thanks for any help.

Mahkameh Vaziri
 PhD student of physical chemistry
K. N. Toosi university of
Technology, Tehran, Iran 


      
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