the force calculation is not convergence
Posted: Thu Mar 26, 2015 3:51 am
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?
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?