[DFTB-Plus-User] High repulsion between atoms - Increase in Temperature

Sharkass, Meral mms7529 at psu.edu
Wed May 24 20:21:35 CEST 2023


Hello all, 

I am new to dftb+. I am trying to bombard a W-O system with H. Once I bombard the system with just 5eV of H, I am seeing a high increase in temperature (more than expected from bombarding). When I visualized the system, I can see that the H is very close to some W atoms causing high repulsion force .. My question is, "is there a command that prevents atoms to approach each other at close distances”?

Looking forward to hearing from you and I apologize if it is a basic question. 

Best regards, 
Meral


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