[Wien] Gradient?

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed May 26 08:18:47 CEST 2010


Not directly.

However, create a corresponding option in lapw0/vxclm2.f  (check it out, 
it is present eg. for the laplacian)

Then use R2V to generate the files for plotting.

Am 21.05.2010 10:28, schrieb Oleg Artamonov:
> Dear Wien2k users,
>
> lapw5 gives the space distribution of the electron density (or potential).
> Is it possible to get the similar distribution in the real space of the
> gradient of the same values?
> Thanks, Oleg Artamonov
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria


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