Dear prof. Blaha, Thank you for your reply. My RKmax is 8.8. Tomas Kana You did not mention what your RKmax value is. This is more important than the RMTs. Of course, by changing RMTs for Mn you also change the effective RKmax for Pt.
In general smaller RMTs (down to 2.0 for Mn) yield more accurate results, provided that you are converged with the number of PWs (RKMAX), because you reduce linearization errors,... An exception would be Pt, if you include spin-orbit coupling. Since this is added only inside the spheres, the Pt RMT should not be too small. Am 14.12.2010 11:41, schrieb Tomas Kana : > Dear Wien2k users, > I wonder what values of RMT radii for Mn are still safe > for Mn in MnPt3 (AuCu3 structure), > space group 2221_Pm-3m, lattice constant 7.356703 bohr. > I need 7 % volume reduction and my w2web interface suggest > RMT 2.40 for both Pt and Mn. I wonder if this is good choice. > In the mailing list, I have found RMT radii for Mn between 1.85 to 2.2 bohr. > I enclose the energy-volume curves for RMT Pt 2.50 and Mn 2.10 bohr and a set of RMTs > for Pt 2.40 and for Mn 2.10, 2.20, 2.30 and 2.40 bohr. > They show that energy-volume curve for MnPt3 with RMT for Mn 2.40 differs from > the others. I thinks there is no problem for RMT 2.40 for Pt. But would you recommend > RMT for Mn 2.10, 2.20 or 2.30 bohr? > Thank you very much Tomas > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien