Hi
I am calculating the energy of molecule in Box for non-magnetic atom such as C or O in order to use it later for adsorption calculations.
For example for carbon atom using ismear=1 and MGMOM=Number of ions * 0 I got totally different result(-0.50) when I use the default MGMOM value(-1.6).Any advice?
Thanks
Calculation of Molecule in Box Energy
Moderators: Global Moderator, Moderator
-
microomran
- Newbie
- Posts: 1
- Joined: Thu Sep 27, 2018 6:08 pm
- License Nr.: 21-0184
-
alex
- Hero Member
- Posts: 586
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Re: Calculation of Molecule in Box Energy
Hi microomran,
do you need a howto or do you want to learn sth.? ;-)
Cheers,
alex
do you need a howto or do you want to learn sth.? ;-)
Cheers,
alex