the force calculation is not convergence

[lihui]

Dear graeme,
In this CINEB calculation, I have calculated IS and FS strcuctures with all atom relaxed. In the TS search, in order to calculate it fast, I have fixed partial atoms.
In the resulte, the force and energy are not convergence. In 03 file, the geomtry is not on the trajactory of TS.
Could you tell how to set to avoid the appearance like that?

[graeme]

Please send an updated tar file of the entire calculation including the INCAR, and the 00/05 directories with their OUTCAR files. You can remove any charge or wavecar files.

[lihui]

Thank you very much! This is the update file. I appreciate you can help me solve this problem.

[graeme]

I think it's looking ok. The pathway is changing quite a bit during the optimization of the path. You may find, as you continue converging this calculation, that a different mechanism is preferred. I suggest continuing using these settings and when the forces drop below 1 eV/Ang you can switch to a more aggressive optimizer (e.g. IOPT=1 or 2) or increase the TIMESTEP variable to speed up convergence.