hi, LDA and GGA will give different total energies. how much is the energy difference ? s.auluck
> Hi, all > > > > I have produced a pseudopotential (psp) for Uranium atom within LDA and > GGA using the Atom code. When I do calculations with a Uranium atom using > the two pseudopotentials, there is a big differences in the total energy > of the single atom, so I think the psp I have produced is wrong, but I do > not know what is the problem and how to fix it. > > The input file for producing the psp is appended. Any comment or > suggestion is appreciated. > > > > Fei Mao > > Beijing Normal University > > > ....................................................................... 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.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ....................................................................... ~
