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 -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
