Dear Harsh
How many scf does it take to converge and are you relaxing your structure?
_______________________
Mehdi Shamekhi
MSc student of Electrical Engineering
Department of Electrical Engineering
University of Zanjan, Zanjan, Iran
On Thu, Jun 7, 2018 at 00:41, Harsh Shah wrote: Dear Siesta user,
I am running a file in parallel with around 110 atoms in stampede2
supercomputer and it has been running for quite a some time.
It has been running without giving any error and I think it should not take
that much time.
Is this a problem with MPI or there might be a bug in siesta4?
This is just the possibility which I m stating,it might be due to other issues
also.
I would really appreciate if you could help me out.
With Best Wishes,Harsh
