[Wien] hexagonal str

[georg at chem.au.dk]

I think you have typed in your structure wrong. A bond length of 1.4 Å between
two 3d-metals seems impossible. I could be wrong about this, but I checked
TiNi3 in the ICSD and you should note that the coordinates of the fourth atom
-1/6 -1/3 1/4
should be entered as
5/6 2/3 1/4
looking at your struct file you have done it wrong

 Best wishes Georg

Quoting "Kulkova S.E." <kulkova at ms.tsc.ru>:

> Dear Wien2k users,
> 
> I'm trying to calculate TiNi3 electronic structure. From Metal Reference book
> 
> I found that it has hexagonal structure with symmetry P63/mmc (struct file is
> 
> attached), lattice parameters a=5.10 A and c=8.30 A, atomic positions were 
> presented too. But with common RMT radii I can't pass through the nn 
> distance. The smaller  RMT (1.35 for Ni and Ti is sufficient for NN) leads to
> 
> the large core leakage (about 0.064 on Ni). Could anyone help me in this 
> situation. Any advices are wellcome.
> 
> Thank you very much in advance.
> Chudinov Dmitry
> 
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
> Magister of Physics
> Russia, Toms

k
> Institute of Strength Physics and Materials Science, SB RAS
> Laboratory of nonequilibrium states theory
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885