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A Cl-NEB and/or NEB must with a minus EDIFFG?
Posted: Thu Mar 03, 2011 5:49 am
by cenwanglai
I always run a NEB or Cl-NEB with the EDIFFG<0.
But, I can not make sure that the EDIFFG<0 is set to scale the the forces between images?
Can I set a EDIFFG>0 (basing on energy) for the NEB/Cl-NEB run?
Re: A Cl-NEB and/or NEB must with a minus EDIFFG?
Posted: Thu Mar 03, 2011 4:13 pm
by graeme
There is only one harmonic degree of freedom between the images; you should not worry about convergence along the band when using the force criteria. If there was a reason to change the tolerance of the image spacing, you can change the spring constant. But our suggestion is to use the force-based convergence criteria with the standard spring constant. There is no need to use energy, especially since it does not provide a meaningful and reproducible convergence criterion.
Re: A Cl-NEB and/or NEB must with a minus EDIFFG?
Posted: Fri Mar 04, 2011 12:52 am
by cenwanglai
Thank you so much!