[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...
--------------------------------------------------------
This mail sent through http://www.uni-kassel.de/www-mail
More information about the Wien
mailing list