hard and soft pseudopotential

Message

bandy · #1 Post by **bandy** » Thu Aug 24, 2006 9:50 pm

Does anybody know any difference in properties when
H and H_h pseudopotentials are used? I am not
finding any difference wrt to adsorbate frequencies when
H is adsorbed. Could be in studying reaction mechanism, it might have some effect like barrier height etc.
<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Wed Sep 06, 2006 9:44 am

please have a look at the vasp-workshop tutorial files (http://cms.mpi.univie.ac.at/vasp-workshop), especially accuracy.pdf, pseudopp[1,2].pdf and pseudoppdatabase.pdf. to learn about the influcence of the hardness of a PP and when to use which potential.