[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140701/c7305493/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tblatex-2.png
Type: image/png
Size: 791 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140701/c7305493/attachment.png>
    
    
More information about the Wien
mailing list