Calculation of Molecule in Box Energy

Questions of type "How do I calculate xxx ?"
(Open discussion, limited support from the helpdesk.)

Moderators: Moderator, Global Moderator

Calculation of Molecule in Box Energy

Postby microomran » Wed Dec 05, 2018 1:13 pm

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
microomran
Newbie
Newbie
 
Posts: 1
Joined: Thu Sep 27, 2018 6:08 pm

Re: Calculation of Molecule in Box Energy

Postby alex » Fri Dec 07, 2018 10:43 am

Hi microomran,

do you need a howto or do you want to learn sth.? ;-)

Cheers,

alex
alex
Sr. Member
Sr. Member
 
Posts: 484
Joined: Tue Nov 16, 2004 2:21 pm
Location: Germany


Return to Physics questions

Who is online

Users browsing this forum: Google [Bot] and 3 guests