QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on May 16, 2014, 23:06

Title: How to give the bond length for two atoms initial guess value in the interface
Post by: njuxyh on May 16, 2014, 23:06

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 !!


 

Title: Re: How to give the bond length for two atoms initial guess value in the interface
Post by: Shinji Usui on May 17, 2014, 04:39

I always use a covalent radius of each atom.

Title: Re: How to give the bond length for two atoms initial guess value in the interface
Post by: njuxyh on May 18, 2014, 18:21

OK, I know, thanks very much!