Dear Amrish: Let's sort things out:1. The energy shift is about constructing your basis functions. There is nothing you need to teston a huge supercell. Make the usual tests on small (minimal; single cell) systemsto be sure that your basis set construction permits you to obtain the reasonable description(of whatever your aims are: lattice parameters, bulk modulus, ...)2. The mesh cutoff, as it seems to me, a priori is not supposed to depend on the supercell size.Again, after you test it on prototype small systems, you can use the same valuefor large supercell.3 my workstation is not so powerful to deal with system like 500 atoms... - then:why use such workstation? Or: why use 500 atoms? Or: why use Siesta?Best regardsAndrei
i am facing problem in my fdf file to take value of some parameters like mesh cutt off and energy shift parameters. my workstation is not so powerful to deal with system like 500 atoms so i don't want to waste time while test calculations on these parameters.can any one explain an alternate way to get approximate but the accurate value of mesh cutt off and energy shift for system consisting 500 atoms. -- warm regards amrish sharmaresearch scholarDr. Isha Mudahar grouppunjabi university patialahii all
