Endpoints symmetry for NEB calculations

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alex.pozdev
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Joined: Tue Apr 17, 2018 7:22 pm

Endpoints symmetry for NEB calculations

Post by alex.pozdev » Thu Oct 11, 2018 2:48 pm

Dear forum members,

I am just starting with CI-NEB calculations and I have a question regarding the converged endpoints for the NEB run. Reading the forum I found multiple topics where it was heavily suggested to run all NEB calculations with ISYM=0 flag. My question is whether the endpoints should be obtained with the same flag? If yes, is it for the sake of consistency of the whole run or it has a deeper meaning?

Thank you in advance for your attention,

Alex

graeme
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Re: Endpoints symmetry for NEB calculations

Post by graeme » Thu Oct 11, 2018 5:43 pm

It's fine to relax your endpoints with symmetry as long as you are sure that the structure will not relax further if the symmetry constraint is lifted. But then, yes, turn off symmetry for the NEB calculation.

alex.pozdev
Posts: 2
Joined: Tue Apr 17, 2018 7:22 pm

Re: Endpoints symmetry for NEB calculations

Post by alex.pozdev » Sun Oct 14, 2018 1:30 am

Dear Graeme,

Thank you very much for your fast and informative answer.

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