Simply take 20 k points. Then relax... increase to 50 k points relax again. You will not see much change in atom positions.
> Dear Siesta Users > > I have a fairly large system of about 50 atoms of graphene ribbon. I want > to optimize the same in terms of k-points and mesh cutoff. > > But if I relax my system at each k-point, It will cost too much time. > > My question is > > Can I skip the relaxation fr each k point?? > And plot Energies vs kpoint n evaluate optimized k-point?? > > Please help me in this. > > Thank u so much... > > With Regarda > Rajan > -- Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:[email protected] ...............................................:[email protected] http://www.nplindia.org/prof-sushil-auluck http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html http://www.iitk.ac.in/phy/index.php/people/faculty http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck ....................................................................... ~
