[Wien] NN Distance Problem (Overlapping spheres)

[krutibas panda]

Dear wien2k users,

I have a problem with the nearest neighbour distance with my compound. My 
compound is primitive orthorhombic in the undeformed state and monoclinic in 
the deformed state.

I dont have any problem with the calculations so far with the undeformed 
state. In the deformed state i am using a very small deformation with the 
atomic positions being almost the same as the undeformed position. My aim is 
to see if the energy with a very small deformation (monoclinic) would give 
me an energy value close to the undeformed (orthorhombic ) state.

But  using the same RMT values in the deformed state gives me error 
(overlapping spheres). This looks very strange. The error message i am 
getting is

'NN' - overlapping spheres
'NN' - RMT( 1)=1.80000 AND RMT( 1)=1.80000
'NN' - SUMS TO 3.60000 GT NNN-DIST= 0.00116


The value "0.00116" IS VERY SMALL.  Besides the atomic positions i have in 
the deformed and undeformed states are pretty much the same. But the 
NNN-DIST i end up with in both these cases are very different.I have 
attached both .outputnn files. I am just wondering if anyboby could go 
through the files.

thanks in advance.

sincerely
krutibas
Graduate Student
University of Utah

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