UT theoretical chemistry code forum

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 (T T T) except the moving ion (F F F) or is it vice versa? Do the neb algorithm also works with open-shell calculations with ISPIN=2?

regards

When you make your initial band, you can choose to freeze or relax any of the ion. Make sure that any frozen ions are in the same position for each image in the band.

Sure, you can use the NEB with open-shell calculations.