dear sir
after CI-NEB optimizing, is it necessary to do self consistent or virtual frequency calculation ? how do i set the parameters of NEB part for self consistent such as IOPT,IBRION, POTIM ?
thank you for your time.
the parameters setting of NEB part for self consistent
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Re: the parameters setting of NEB part for self consistent
When the climbing image converges, you don't need to do anything else. A frequency calculation can be used to determine a harmonic prefactor and ensure a single negative mode, but the calculation is not necessary.
The optimizer setting can be adjusted to maximize the convergence rate. A reasonably safe setting is IBRION=3 POTIM=0.1; you can switch to IBRION=1 when the forces drop below 1 eV/Ang. There is a lot of discussion on this forum about such issues.
The optimizer setting can be adjusted to maximize the convergence rate. A reasonably safe setting is IBRION=3 POTIM=0.1; you can switch to IBRION=1 when the forces drop below 1 eV/Ang. There is a lot of discussion on this forum about such issues.