CELL_OPT convergence issues (energy unstable becomes positive)
Matt W
mattwa... at gmail.com
Wed Jun 7 20:43:38 UTC 2017
I could only guess it is numerics, unless there is something funny with
your system.
Try decreasing EPS_DEFAULT to 10^-12 or 10^-14 ?
Matt
On Wednesday, June 7, 2017 at 4:03:19 PM UTC+1, illida... at gmail.com
wrote:
>
> Hi Everyone,
>
> Any ideas because I'm really stuck on this one?
>
>
>
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