[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
More information about the DFTB-Plus-User
mailing list