Search found 2 matches
- Sun Nov 29, 2020 11:34 pm
- Forum: VTSTTools
- Topic: SSNEB with only Z relaxtion?
- Replies: 3
- Views: 10684
Re: SSNEB with only Z relaxtion?
Hi Graeme, Thank you very much for your suggestion. It looks like ASE has a lot of functionality. However, we currently have no ASE software available on our HPC. I'll try to install ASE and use it in future work. While for the second suggestion, here are the contents around line 236 in neb.F. 227 I...
- Fri Nov 27, 2020 1:53 pm
- Forum: VTSTTools
- Topic: SSNEB with only Z relaxtion?
- Replies: 3
- Views: 10684
SSNEB with only Z relaxtion?
Dear experts, I would like to know if there some way to fix the supercell lattice parameters in the x and y directions but only to relax in the z direction in the SSNEB method. I modified the constr_cell_relax.F file as below. This modification works to allow only the z direction relaxation in the n...