QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Hoon on February 15, 2013, 12:06

Title: Atoms in overlap position
Post by: Hoon on February 15, 2013, 12:06

Hello ?!

My material is Li(Mn_1/3Co_1/3Ni_1/3)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 ?

Title: Re: Atoms in overlap position
Post by: Anders Blom 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.