[Wien] Reg: error in supercell calculation
gsabo at crimson.ua.edu
Sun Apr 21 19:49:19 CEST 2013
> Thank you for your reply sir, i just want to create vacancy so i
> removed the atom next to the atom2. Is it correct procedure sir, is
> there any other way.
Removing the atom name will not remove the atom. You have to click the
"remove atom" link next to the atom in StructGen. Whether this creates
the correct vacancy, I don't not know. You have to determine this
yourself. Xcrysden is a good aid, which you can use to help you
visualize whether the structure looks reasonable or not.
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