Calculation of Molecule in Box Energy

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Calculation of Molecule in Box Energy

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

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?
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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.? ;-)


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