Author Topic: Atoms in overlap position  (Read 2450 times)

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Offline Hoon

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Atoms in overlap position
« on: February 15, 2013, 12:06 »
Hello ?!

My material is Li(Mn1/3Co1/3Ni1/3)O2 , and the crystal structure is R-3m (Hexagonal). On the bottom, I placed my atoms such as:

Mn = [ 0.  ,  0.  ,  0.5  ],
Mn = [ 1 ,  0. ,  0.5 ],
Co  = [ 0. ,  1 ,  0.5 ],
Ni = [ 1 ,  1 ,  0.5 ],

but during analysis (e.g. DOS) overlap error caused by the atoms in identical positions occurred as it likes to stick the symmetry arrangement.

My question is how can I place my atoms as I want without any problems ?

Offline Anders Blom

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Re: Atoms in overlap position
« Reply #1 on: February 15, 2013, 22:57 »
You cannot place atoms in equivalent positions. Instead, to simulate such a material, you must make a supercell and replace the Li atoms in the relevant places with transition metal atoms.