This may happen due to two atoms getting too close.
Could you check your atomic coordinates at the given MD step?
Den man. 18. feb. 2019 kl. 22.12 skrev Mina Sedighi :
> Dear Siesta users,
>
>
> I perform a parallel relaxation simulation with siesta version 4.1-b3 on
> cluster. I face the followi
Thank you for your reply. It is the first calculation for electrode and
from this step, TSHS file must be produced.
On Tue, Feb 19, 2019 at 12:37 AM Nick Papior wrote:
> Probably the electrode TSHS files are not present in the directory.
> Please ensure you follow the correct steps of a transies
Hi,
It's difficult to pinpoint the problem without looking at the input
(.fdf) file as well as no information regarding the compilers.
Are you using (Diag.ParallelOverK true.)? You might want to try
(Diag.DivideAndConquer .true.).
Are you using an updated version of the scalapack?
Best,
E
