Thank you Chris! So what do the keywords in .inp files like cas and pbs do? Are they used in ferromagnetic calculation?
jinghui -----Original Message----- From: Christopher Rowan [mailto:chriskro...@gmail.com] Sent: 2010年6月19日 1:51 To: siesta-l@uam.es Subject: Re: [SIESTA-L] do we need spin-polarized pseudopotential No. The pseudopotential is designed to be transferable to all types of systems. Chris On 17 June 2010 20:36, He Jinghui <g0800...@nus.edu.sg> wrote: > Dear All: > > Do we need spin-polarized pseudo potential if we set the spin-polarized as > true in our calculation? > > jinghui
