Search found 3 matches
- 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.
- 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.
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.
- 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 ...
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 ...