So it sounds like that is the periodic image of the system (in the -x direction), i.e the atom with coordinate 0.9 becomes -0.1. If it is only the periodic representation (which it sounds like), it won't affect the NEB barrier at all.
Thanks,
Search found 2 matches
- Wed Nov 09, 2022 11:18 am
- Forum: VTSTTools
- Topic: Visualizing in jmol
- Replies: 1
- Views: 3117
- Mon Aug 16, 2021 3:47 pm
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 10241
Re: NEB calculation
Hello, You shouldn't have to compile vasp according to the vtstscripts. You will just want to ideally make a new directory, and move your INCAR,KPOINTS,POTCAR, inital_structure_POSCAR, and final_structure_POSCAR into it. Then edit your INCAR to have the NEB flags you wish to use, the complete list i...