Dear VASP admin and users,
For NEB calculation is it important to take fine k-mesh or one can do NEB calculation using coarser k-grid. As for diffusion barrier, ultimately we need the difference in energy of the system at initial and saddle point.
with best regards,
PS
In NEB calculation K-point sampling
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magnon963
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In NEB calculation K-point sampling
Last edited by magnon963 on Sat Jun 16, 2012 10:03 am, edited 1 time in total.
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admin
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In NEB calculation K-point sampling
as the forces are based on the derivatives of the total energy, a fully converged k-mesh should be used for NEB runs as well.
Last edited by admin on Wed Jul 11, 2012 4:43 pm, edited 1 time in total.