Dear Harsh, I am sorry, your later posts came late. I saw your first post too early. I understood you do not have optimization or convergence problem. Then what type of method do you use? Spin polarize methods take a long time. Do you use different pseudo potential files? Sincerely, Berna Uyanık
10 Haz 2018 09:07 tarihinde "berna uyanık" <[email protected]> yazdı: Dear Harsh, Optimization of the structure can spend long time. You may try molecular dynamics methods for quick optimization. Sincerely, Berna Uyanık 6 Haz 2018 Çar 23:04 tarihinde Harsh Shah <[email protected]> şunu yazdı: > 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 >
