[Wien] Site occupancy in multi-atom cell

[Jorissen Kevin]

Impossible.
You have to specify the exact content of the unit cell, and then wien will calculate its electronic structure from first principles.
THe only thing you can do is generate a supercell, fill it with some configuration, and do a calculation, and repeat that for different configurations.
Or use other software ;-)
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
Verzonden: di 19-10-2004 1:26
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Site occupancy in multi-atom cell



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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