Search found 4 matches
- Thu Dec 04, 2014 11:03 am
- Forum: VTSTTools
- Topic: Higher Diffusion barrier in unit cell
- Replies: 2
- Views: 8349
Re: Higher Diffusion barrier in unit cell
Thanks Prof. Graeme for your kind reply.
- Mon Dec 01, 2014 3:31 pm
- Forum: VTSTTools
- Topic: Higher Diffusion barrier in unit cell
- Replies: 2
- Views: 8349
Higher Diffusion barrier in unit cell
Dear Prof. Graeme,
I am doing NEB at the LiFePO4 unit-cell only(four formula unit) and getting significantly higher barrier compared to reported barriers using super-cells. Also, The barriers using Spin polarized NEB are higher than that of NON spin polarized calculations. I feel this is due to ...
I am doing NEB at the LiFePO4 unit-cell only(four formula unit) and getting significantly higher barrier compared to reported barriers using super-cells. Also, The barriers using Spin polarized NEB are higher than that of NON spin polarized calculations. I feel this is due to ...
- Mon Aug 25, 2014 1:01 pm
- Forum: VTSTTools
- Topic: Spin Porpoised NEB (Large asymmetrical barriers)
- Replies: 2
- Views: 8731
Re: Spin Porpoised NEB (Large asymmetrical barriers)
Dear Prof. Graeme,
Many thanks for your kind reply.
Have a nice day!!
Many thanks for your kind reply.
Have a nice day!!
- Mon Aug 25, 2014 11:35 am
- Forum: VTSTTools
- Topic: Spin Porpoised NEB (Large asymmetrical barriers)
- Replies: 2
- Views: 8731
Spin Porpoised NEB (Large asymmetrical barriers)
Dear Prof. Graeme
I have done non spin polarized NEB for LiFePO4 unit cell ( at delithiated limit i.e 1 Li in cell) I am getting a nice symmetrical barrier of 0.29 eV. When I switch on the spin polarization, I am getting high asymmetrical barriers. I am using LBFGS optimizer.
Looking forward to ...
I have done non spin polarized NEB for LiFePO4 unit cell ( at delithiated limit i.e 1 Li in cell) I am getting a nice symmetrical barrier of 0.29 eV. When I switch on the spin polarization, I am getting high asymmetrical barriers. I am using LBFGS optimizer.
Looking forward to ...