[Wien] Is there any effect on the calculation results for different substitution sites?

panzhijun2002 panzhijun2002 at sjtu.edu.cn
Tue Nov 23 03:46:08 CET 2004


Hi,all users of WIEN2k:
   Firstly, I construct a supercell(2*2*2) for CoSi.Then substitute one Si atom with one Al atom.I want to konw whether the different substitution site of Al atom has effect on the calculation results such as total energy, DOS,and bandstructure.Anybody has experience about this issue? Thank you in advance.

               Pan Zhijun 


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