UT theoretical chemistry code forum

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 from you soon!!

Thanks!!

Take a look at the magnetic moment on each atom at each image in the band. I understand my from my postdoc, Penghao Xiao, that you have to be quite careful about how you set the initial magnetization at the Fe centers. You can use, for example, the magmom tag to set this in the ground state for the position of Li. The spin should change 1/2 way along the path so that the initial path is symmetric.

If you need more specifics, Penghao is the person to talk to.

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

Have a nice day!!