During the use of cp-vasp, the energy fluctuates. what is the problem?

yuanyue-liu-group / CP-VASP

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During the use of cp-vasp, the energy fluctuates. what is the problem? #11

Open Rshiran opened 1 week ago

Rshiran commented 1 week ago

Dear developers, I am using CP-VASP version 2.0 to run AIMD simulations and have encountered an issue with abnormal fluctuations in OSZICAR. The solvation plugin I am using is VASPsol++. My system consists of 244 atoms, the output energy curve figure and INCAR files are shown in the below.I want to know what my problem is?Thank you very much! INCAR.zip

Rshiran commented 6 days ago

AbnormalData

Rshiran commented 6 days ago

I found that the abnormal data occur at the positions where the voltage steps are adjusted. I have tried adjusting the voltage convergence accuracy and the voltage levels, the issue has not been resolve.

Rshiran commented 5 days ago

Model20241127.zip This is a complete document, Thank you very much to anyone who is concerned about this issue！！