We want to simulate the effects of defect atoms on the structural, electrical and optical properties in the SiO2 by using WIEN2K.
Please guide me to add the defect atoms in SiO2. Defects density is in the order of 106:1 (SiO2: Defect)
S. Barzilai
You need to build a supercell with 1 mio invividual atoms, remove one of them and relax this system.
I think that you should try to investigate the effect on smaller supercell
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Alberto Rubio Ponce
The most popular is based on the supercell idea. The sizes of the supercell nowadays are hundreds of atoms.
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