Author Topic: How to give the bond length for two atoms initial guess value in the interface  (Read 2240 times)

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Offline njuxyh

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Hi all:

i am constructing an interface, and there are two different atoms belong to different surfaces,
i am wondering how to give an initial guess for the two atoms' bond length, i know there is a method,
according to the ?? radis of atoms, but i do not remember the exact details, so
would you please tell me what is the exact details of this method?

thanks very much !!


 

Offline Shinji Usui

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I always use a covalent radius of each atom.

Offline njuxyh

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OK, I know, thanks very much!