about calculation of adsorption energy

Message

lanjh · #1 Post by **lanjh** » Mon May 28, 2007 5:11 am

Hi, Sir!
Now I am confused with one problem. I am not sure whether it is prerequisite to calculate the adsorption energy with constant parameter. Because in the system there are only one adsorption atom. So when calculating its energy, should I use the same parameters as used for the supercell?
For example, in the supercell calculation I set ISPIN=1, but we know it is necessary for single atom to set this parameter as ISPIN=2.

#2 Post by **admin** » Tue May 29, 2007 9:29 am

you have to do a free atom calculation, with the same PREC as for the adsorption system. ISPIN and KPOINTS of course will probably differ (the free atom has to obey Hund's rule, and the Gamma point only must be used)

#3 Post by **admin** » Tue May 29, 2007 9:29 am

you have to do a free atom calculation, with the same PREC as for the adsorption system. ISPIN and KPOINTS of course will probably differ (the free atom has to obey Hund's rule, and the Gamma point only must be used)

lanjh · #4 Post by **lanjh** » Wed May 30, 2007 12:23 pm

Thank you for your reply.