Thank you for the reply!<br><br>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.<br>
<br>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.<br>
<br><div class="gmail_quote">On Tue, May 18, 2010 at 2:40 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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.<br>
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(I'm sorry, I don't catch the meaning of your last sentence.)<div class="im"><br>
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<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
My question is whether the value RMT will effect the magnetism property of a metal system? How to choose the value of RMT?<br>
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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.<br>
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Stefaan</font><div><div></div><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>