[Wien] About super cell calculations

J.H. Mokkath, FB18 mokkath at uni-kassel.de
Tue Jun 17 19:12:19 CEST 2008



Hello Wien2k users,

I have a simple doubt regarding the supercell calculations. I did creat a simple
Fe molecule. After that I would like to create a supercell with one Fe atom is
replaced with Rh atom. My qeustion is at what step I could change one Fe atom
into Rh atom.

Any help would be appreciated.

Regards,
Mokkath...

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