Problem on convergence

Vasp transition state theory tools

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weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Problem on convergence

Post by weiyidan »

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
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weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Re: Problem on convergence

Post by weiyidan »

减小ediff到1e-8. ENCUT=550 (1.3 ENMAX)
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