[Pw_forum] (no subject)

[Lorenzo Paulatto]

In data 29 ottobre 2009 alle ore 02:52:20, kajal jindal  
<kajalmh18 at gmail.com> ha scritto:
> make any bonds with the surrounding atoms even after optimizing the  
> lattice constants and atomic positions..It remains at that position as  
> an isolated atom only...So can anybody plz suggest me what should i do  
> in this
> case????

Dear Kajal,
what do you mean precisely by it does not make any bond? If you just  
cannot see any bond in XCrysDen or similar graphic programs it does not  
mean it isn't bound. Also, if it is not feeling any force it may be due to  
symmetry, try to break it slightly.


> Also i want to know that whether this will affect my band structure  
> calculations???

Yes, of course.

best regards

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Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
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