Dear HarsH A1- For making a structure you need lattice vectors and atomic position coordinates of your unit cell structure to put in your input fdf file that you can find in the papers or some material structure databases.
A2- You can check it by 3D structure visualization programs like VESTA or *XCrySDen *to see whether the structure is periodic or not A3- After optimize some crucial parameter values like (k-point and Mesh-Cutoff) by set MD.MaxForceTol in your input fdf file you can optimize your structure by MD (Molecular Dynamic) procedure. Best regards, ) On Tue, Nov 14, 2017 at 3:03 AM, Harsh Shah <shah19041...@gmail.com> wrote: > Dear Siesta user, > > I am really new to this siesta software & I am just getting started with > it. > > I had a few basic questions: > 1.Which is the best software to use with siesta for making structures? > 2.How can we define whether the structure is periodic or not and where > to define it? > 3.How to optimize a structure? > > I would really appreciate if you could help me out. > > With Best Wishes, > Harsh >
