Normal mode analysis
Posted: Fri Nov 15, 2013 7:37 pm
Hello
I need to do normal mode analysis using DFT in VASP to calculate zero point energy and entropies for calculating DeltaG. I know that I need to fix all the atoms in the slab but not the H atom expected to adsorb on surface N atom.
But what kind of tag should I have in the INCAR file?
Regards
I need to do normal mode analysis using DFT in VASP to calculate zero point energy and entropies for calculating DeltaG. I know that I need to fix all the atoms in the slab but not the H atom expected to adsorb on surface N atom.
But what kind of tag should I have in the INCAR file?
Regards