[Wien] About super cell calculations

[David Holec]

Dear Mokkath,

please have a look in UG, section 10.4 (examples, supercell calc).

In principle, once you have created a supercell using the supercell
program, you need to copy the newly generated struct file
(case_super.struct) into your case.struct file (I recommend you make a
backup copy of the original struct file first!). After that you either
edit the structure manually or you can use e.g. StructGen from w2web.

Good luck!
David

2008/6/17 J.H. Mokkath, FB18 <mokkath at uni-kassel.de>:
>
>
> 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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