Problem on convergence
Posted: Sat Mar 03, 2018 5:54 am
Dear professor,
In order to obtain a stable structure, I want to get it with Ediffg=-0.001. However, when i relaxed the structure coming from CONTCAR with Ediffg=-0.005, the energy of the system remained constant and the force stayed at -0.004. What is the problem? I have set IBRION=2 or 1, but it does not seem to work.
Yidan Wei
In order to obtain a stable structure, I want to get it with Ediffg=-0.001. However, when i relaxed the structure coming from CONTCAR with Ediffg=-0.005, the energy of the system remained constant and the force stayed at -0.004. What is the problem? I have set IBRION=2 or 1, but it does not seem to work.
Yidan Wei