Dear all,
while learning how QE works, i'm trying to relax ion positions at the [100]
surface
of FCC Aluminum.
Looking at Exercise 4 of day1, QE workshop (2012),
i made an input file to relax ion position (starting from ideal) while keeping
2 layers fixed in the "bulk" (asymmetric slab model
Hi Denis,
not sure anything looks wrong, a part that your smearing is quite small,
and you might want to test that and the k-points used.
In any case, you could try to leave all atoms free to relax, and study
interlayer relaxations as a function of thickness, and see how the outer
interlayer r
Dear Prof. Marzari,
Thanks for your reply. I will use the sampling you suggested.
With regards to "right/wrong", after some literature review i would say the
results are rather correct.
The interlayer distance change during surface relaxation
could indeed be non-monotonous, as was shown, for
On 07/05/2013 15:59, Denis Davydov wrote:
> Dear Prof. Marzari,
>
> Thanks for your reply. I will use the sampling you suggested.
>
> With regards to "right/wrong", after some literature review i would say the
> results are rather correct.
> The interlayer distance change during surface relaxatio
