Hi,
has somebody experience with applying an electric field to a bulk structure and calculating the transition state with neb or dimer method?
The bulk structure I want to use the structure in a large supercell as a simple layer disregaring the boundary effects and try to calculate somehow the ...
Search found 2 matches
- Thu Sep 10, 2009 3:23 pm
- Forum: VTSTTools
- Topic: Transition state with electric field
- Replies: 0
- Views: 12858
- Fri Jul 10, 2009 10:42 am
- Forum: VTSTTools
- Topic: neb calculation
- Replies: 1
- Views: 6292
neb calculation
Hi,
I am new to neb claculations and I am wondering how to set parameters in the poscar file. I have an sio2 alpha quartz and want to calculate a migration barrier, and the barrier to release oxygen from alpha quartz network. Do I have to set all positions of the atoms with selective dynamics fixed ...
I am new to neb claculations and I am wondering how to set parameters in the poscar file. I have an sio2 alpha quartz and want to calculate a migration barrier, and the barrier to release oxygen from alpha quartz network. Do I have to set all positions of the atoms with selective dynamics fixed ...