MAGMOMs
Posted: Tue Jun 14, 2011 8:35 am
Hi dear all,
I tried at simulate the adsorption of atom O on a surface using spin polarization DFT+U.
i used two different initial MAGMOMs and the final structures were totally different. It is possible?
Thanks
<span class='smallblacktext'>[ Edited ]</span>
I tried at simulate the adsorption of atom O on a surface using spin polarization DFT+U.
i used two different initial MAGMOMs and the final structures were totally different. It is possible?
Thanks
<span class='smallblacktext'>[ Edited ]</span>