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: 43798
- Mon Aug 16, 2021 3:47 pm
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 140444
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 ...
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 ...