Dear Siesta User, I am running a file in parallel with around 769 atoms in stampede2 supercomputer and my file is not converging.
It has been running without giving any error for around 10-12 days and I think it should not take that much time. I ran few other files having 110 atoms and it is giving proper output. I am using: *MD.MaxForceTol 0.025* *MeshCutoff(in Ry) 80* *MaxSCFIterations 2000* *MD.NumCGSteps 5000* *DM.Tolerance 1.d-4* *Is there anything which I should change from above?* *What can be other possibilities do to which the file is not converging?* I would really appreciate if you could help me out. Regards, Harsh Shah
