Hi,
I'm not sure what you are going to calculate and if you are sure that
your structure is not periodic along a specific axis (z as per the
image), you can take sufficient vacuum space i.e to increase the
magnitude of that specific vector. It would no longer be periodic in
that direction.
Best
Dear Siesta users and developers,
Thank you for all of your advice. I am using Siesta version 4.1-b3 on Compute
Canada (graham) cluster. I faced the following error at the first of my CG
simulation:
Folding of H and S is implicitly performed
As I read in the archive of mailing list, it is a
I see, I'll check them. Thank you very much.
Andrés Lizano Villalobos
El mar., 26 feb. 2019 15:03, Nick Papior escribió:
> Many of them *should* be very small. There are floating point round-off
> errors which makes it very hard to reproduce exactly the same numbers.
> So you should look at whi
You can't, per see. :)
TranSiesta allows one to remove periodic boundary conditions by adding a
semi-infinite direction where a truly bulk semi-infinite electrode is
placed.
Siesta, however, intrinsically solves the potential in a periodic box.
Den tir. 26. feb. 2019 kl. 22.05 skrev Mina Sedighi
