[Wien] RMT in MnPt3

Tomas Kana kana at seznam.cz
Tue Dec 14 11:41:41 CET 2010


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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