Thank you Sir. I understand.
With regards,
On Sun, Jun 26, 2022, 22:46 delamora wrote:
> I do not know if it would be large, but to compare them you need to use
> compatible systems, and that includes Rmt
>
> Pablo
> --
>
> Dear Prof. Delamora,
>
>
I do not know if it would be large, but to compare them you need to use
compatible systems, and that includes Rmt
Pablo
Dear Prof. Delamora,
Thank you for your reply. You are right that we should keep
Rmt (Li) to 1.66 for both cases.
Dear Prof. Peter Blaha,
Thank you very much for your accurate and informative reply.
> As stated in the UG, for an integration of the spin density in the
>atomic basins you should use:
>x aim -dn
>Of course, the inaim file must contain the integration directives.
>You do not need to run x
Dear Prof. Delamora,
Thank you for your reply. You are right that we should
keep Rmt (Li) to 1.66 for both cases. However, my question is whether such
a small difference in Rmt of 0.06 would influence total energy in a
considerable way?
with regards,
On Sun, 26 Jun 2022 at
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