UT theoretical chemistry code forum

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 energ...

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 ...