[Wien] Site occupancy in multi-atom cell

Shu Miao shu at its.caltech.edu
Tue Oct 19 01:26:31 CEST 2004


Hello all,
I'm using Wien2K to work on my sample Li(Ni,Co,Mn)1/3O2. The atomic ratio
Ni:Co:Mn=1:1:1, and these 3 particles randomly occupy same
crystallographically equivalent site (for simplicity, let's assume it's
the A-site in perovskite). In some other softwares to simulate the
scattering process, the unit cell can be generated by specifying a
occupany number(1/3 for current case) for each particle when putting it
onto the site. However, I didn't find such a parameter when using
StructGen. Does anyone have experience to bulid such structure with
Wien2K? Is there similar function as the "occupancy number" in Wien2K?

Thanks

Shu Miao




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