UT theoretical chemistry code forum

Thanks Prof. Graeme for your kind reply.

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 imag...

Dear Prof. Graeme,
Many thanks for your kind reply.

Have a nice day!!

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 hear...