[Wien] Error after set the factor for NN-distance

[Jorissen Kevin]

What do you mean, reset the NN distance?  This follows from the atomic coordinates in case.struct, I would hope.
Sure, you could move the atoms out of each other's way ...  but I suggest reducing the muffin tin radii instead!
 
 
Kevin.
 
 
 
Kevin Jorissen
 
 
new contact address !!
 
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
 
phone  +1 206 543 3904
fax      +1 206 685 0635
 
e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen
 

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens Jianfeng Zhu
Verzonden: vr 7-10-2005 12:29
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Error after set the factor for NN-distance



Hi there,

It seems that the sum of two atom radius is greater than the NN-distance. Can I just reset the NN-distance value? If so, which file should I modify? Many thanks for your help.

Peter

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