Dear All,
I have been trying to calculate the effective mass of silicon from the
curvature of LUMO of the silicon band structure along the Gamma - X
direction. From the curvature, the effective mass is calculated by taking
its inverse and multiplying it with the square of hbar.
I have tried to
int,
> increase the size of the cell until it does not. The number of monolayers
> has nothing to do with the rate of convergence. The vacuum in between pairs
> of monolayers does. Regards — Stefano B
>
>
> On 9 Oct 2018, at 06:34, Sai Pavan Chitta wrote:
>
> Dear Sabike,
&g
Dear Sabike,
In my experience of working with monolayers, I found that the number of
k-points in the k-mesh in z direction aalso affects the convergence. The
energy starts converging the moment I increase the number of k-points in
z-direction. It also makes sense as you are using two monolayers
f the 21
K-points.
Your reply would be helpful.
Regards
Sai Pavan Chitta
Senior Undergraduate
Electrical Engineering
IIT Gandhinagar
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
