UT theoretical chemistry code forum

[quote="xph"]The spline mep curve can be misleading sometimes. As long as the forces converged (usually 0.01 is enough), the climbing image is at the saddle point. The higher energy section on mep.eps is just the fault of spline.[/quote]

Thank you for your help.

[quote="xph"]You can get the climbing image number from neb.dat. The CONTCAR file in the folder with the name of that number is what you want. As along as the EDIFFG is small enough, this saddle point structure is accurate. Do not optimize when you calculate the frequency.[/quote] Thank yo...

how to acquire accurate POSCAR in saddle point from CL_NEB? I have used the CL_NEB method to obtain the barrier of migration and then i want to calculate the vibrational frequencies at initial and transition satate. therefore, I must first get the optimized POSCAR at saddle point. So my question is ...