Thank you for the reply! When the RMT is set to be smaller and keep the value of RMT*KMAX the same, there will be more plane waves in Wien. On the other hand, VASP is package using a plan wave basis, so I think the results of the two package will be almost the same when the RMT set to be smaller.
And I did the calculations of the same system FeZn35 with spin and no spin. The result shows that the total energy of no-spin is -128273.80637250 Ry and that of spin is -128273.83372717 Ry. The former is smaller, about 0.03 Ry. On Tue, May 18, 2010 at 2:40 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > I note that the value RMT = 2.25 in my calculation FeZn35 and the value is >> generated automatically according the structure parameters of the system. In >> my opinion, the limitation of the value is zero, in my opinion, the >> calculation equates to VASP in this case. >> > > (I'm sorry, I don't catch the meaning of your last sentence.) > > > My question is whether the value RMT will effect the magnetism property of >> a metal system? How to choose the value of RMT? >> > > The value of RMT should not affect the type of result you get (i.e. whether > you find a magnetic or nonmagnetic solution). Small changes in RMT will > changes to some extent the value of the spin moment reported in :MMIxxx, > because the latter is the spin moment *within* the muffin tin sphere. > However, this is only an apparent change. Roughly spoken, you get the same > charge and spin densities, irrespective of the value of RMT. Only the > portion of the total spin moment (:MMTOT) which you assign to a particular > atom (:MMIxxx) is different. > > Stefaan > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100519/8667806a/attachment.htm>