[Wien] NN Distance Problem (Overlapping spheres)

[Javad Hashemifar]

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

Krutibas
It seems that you have made some mistake during the deformation of structures.
based on the attached files the 4 equivalent positions of Ti in deformed
structure are as follows:

      -1    0.17700000   0.24990000   0.12300000
                4
      -1    0.82300000   0.75010000   0.87700000
      -1    0.82300000   0.74990000   0.87700000
      -1    0.17700000   0.25010000   0.12300000

and clearly second and third atom in these group are very close to each other
and also first and forth atoms almost coincide. the same problem can be
observed for B atom. but in undeformed structure these atoms are reasonably
distributed in the unitcell. I think you have to deformation again more exact.
Bests,
Javad
 
 


=====
-------------------------------------------------------------------------------
Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
-------------------------------------------------------------------------------


	
		
__________________________________
Do you Yahoo!?
Yahoo! Tax Center - File online by April 15th
http://taxes.yahoo.com/filing.html