[Wien] elf calculations ?

Sebastien Petit sebastien.petit at ensicaen.fr
Tue Jul 1 08:16:39 CEST 2014


Dear,

I would like to know if it is possible to extract ELF values from a 
wien2k calculations.
In fact, I would like to use the program named  critic2 in order to 
identify the critical
points of this function after a wien2k calculation.

If the direct calculation is not possible, do you know where the kinetic 
energy
density $\tau(\vec{r})$ is saved ? It is one of the ingredient of ELF 
and I think that wien2k
has to calculate this quantity for mBJ functionals.

Thanks for your help

Sebastien Petit
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