Relax geometries before NEB??

Vasp transition state theory tools

Moderator: moderators

Post Reply
lexa
Posts: 8
Joined: Mon Feb 07, 2011 6:14 pm

Relax geometries before NEB??

Post by lexa »

Hi,

Sorry for my naive question but I am new to VASP and the NEB method:
Should I relax the initial and final positions then interpolate their resulting CONTCARS using nebmake.pl??

Thanks,
Alexandra
Top
graeme
Site Admin
Posts: 2259
Joined: Tue Apr 26, 2005 4:25 am
Contact:
Contact graeme

Re: Relax geometries before NEB??

Post by graeme »

yes
Top
Post Reply

Return to “VTSTTools”