Search found 3 matches

by roschrod
Fri Mar 18, 2016 4:48 pm
Forum: VTSTTools
Topic: Decreasing KPOINTS and/or ENCUT in a NEB run
Replies: 4
Views: 13183

Re: Decreasing KPOINTS and/or ENCUT in a NEB run

I understand your point of view. Thank you.
by roschrod
Fri Mar 18, 2016 4:09 pm
Forum: VTSTTools
Topic: Decreasing KPOINTS and/or ENCUT in a NEB run
Replies: 4
Views: 13183

Re: Decreasing KPOINTS and/or ENCUT in a NEB run

Thank you.

But as regard your last point I didn't mean to increase the precision once the saddle and minima point were found but the opposite, that is to say decrease the k-points in a NEB calculation starting with end points obtained with a more accurate set of parameters.
by roschrod
Fri Mar 18, 2016 1:35 am
Forum: VTSTTools
Topic: Decreasing KPOINTS and/or ENCUT in a NEB run
Replies: 4
Views: 13183

Decreasing KPOINTS and/or ENCUT in a NEB run

Good morning to everyone.
I'm not a really experienced user of VASP and so I'm asking for a bit of help.

Basically, I'm dealing with a supported metallic cluster (slab calculations, with approximately 100 atoms). After benchmarking, I've chosen a 4x4x1 k-point mesh and an ENCUT value of 500 eV ...