[Wien] RMT in MnPt3

[Peter Blaha]

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
>
>
>
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-- 

                                       P.Blaha
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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/
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