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
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microomran
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alex
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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