Thank you for your kind reply, the total energy of a U atom within LDA is -218.73 eV and the GGA one is -390.85 eV.
> -----原始邮件----- > 发件人: "Sushil Auluck" <[email protected]> > 发送时间: 2012年5月23日 星期三 > 收件人: [email protected] > 抄送: > 主题: Re: [SIESTA-L] Pseudopotential problem > > 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 > ....................................................................... > ~
