[QE-users] users Digest, Vol 175, Issue 20

[sally issa]

Hello, 
Do you try with cell_parameters 
Cubic (P) ? 

 1.675751271  0.   0.
0.                    1.675751271  0.
0.        0.        1.675751271
 

Or you want cubic (I)?
Usually the number of k points grid is related to the size of the box you are working with.
In your case you are working with one atom, so you don’t care if you increase or decrease it! 

I have already performed a calculation with vc-relax for Niobium in a centred cubic cell, I used 2 atoms per cell. 
Why do you use only one? 

Sally

> On 20 Feb 2022, at 20:53, Naharin Jannath <naharin.jannath0o0 at gmail.com> wrote:
> 
>  1.675751271