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General Questions and Answers / 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 ?
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 ?