Since Siesta is a code using periodic boundary conditions any atomic
coordinate translated by a lattice vector is an equivalent system.
You can easily try this yourself by calculating two different structures
with one of them having a single atom displaced by a lattice vector.
Den ons. 6. feb.
Could you please use Siesta 4.0 as that is the latest stable release, see
if that also seg-faults.
If you still see seg-faults you should try and compile siesta/tbtrans with
modified flags for debugging purposes, see here:
https://answers.launchpad.net/siesta/+faq/2779
Den ons. 6. feb. 2019 kl.
Dear Nick :
Thank you for your help.
Ren-hui Zheng
发件人：Nick Papior
发送日期：2019-02-06 05:15:20
收件人：siesta-l
主题：Re: [SIESTA-L] openmp
In the Siesta 4.1 manual there is a clear description (Sec. 2.3.2) on how to
utilize hybrid MPI+OpenMP using OpenMPI.
For your
