[Wien] How to use wien2k to calculate defect formation energy?

[Oleg Rubel]

If you need just the total energy of a defect-free system, you can
scale the system down to a primitive cell, provided a special care
taken for the k-point mesh, i.e. it should be properly scaled in
order to ensure the same density of k-points. Of course, R*Kmax
should be the same as well. If so, you can then multiply the total
energy of the primitive cell by a scaling factor and it should be
the same as the total energy of the supercell.

Oleg Rubel

===========================
Homepage: http://www.staff.uni-marburg.de/~rubel/

On Wed, 24 May 2006 yxl at email.jlu.edu.cn wrote:

> Dear users,
>      In WIEN2k-FAQ, it said
>  it is usually NOT possible just to double the cells and leave all atoms at their ideal and equivalent positions. This would lead to large multiplicities (e.g. in big supercells even more than 48 atoms could be "equivalent" and of course there is NO SPACEGROUP corresponding to this type of cell, since they all can be reduced by translation symmetry.
>  But when we want to calculate the defect formation energy ,we need to calculate the nenergy of defect-free system.
> So how to calculate the defect formation energy with wien2k?
> Thanks in advance!
> yours sincerely,
> hongxia
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