Hi. I am working on a project with VASP with MoO3 lattice and recently I found out that I have to consider spin polarization in my calculations. So, now I do not know what value I should consider for the MAGMOM of Mo and O atoms in my INCAR file, can anyone help me in this regard?
#VASP #MAGMOM #SPIN
The MAGMOM tag represents the initial magnetic moment of each atom, you can choose 3 for transition metal and 0 for nonmagnetic atoms. However, after you run the calculation you will find the final magnetic moment at the end of OUTCAR.
Here's an example of how you might set MAGMOM in your INCAR file for a simple case with two magnetic atoms and one non-magnetic atom:
{
MAGMOM = 2.0 2.0 0.0
}
Moreover, setting the MAGMOM values of individual atoms can be done by understanding the number of anticipated unpaired electrons in each elements of your system.
For example,
Mo has electronic configuration of [Kr].4d5.5s1, which means 6 electrons are unpaired, while three oxygen atoms has 0 unpaired electrons. So,
MAGMOM = 6.0 0.0 0.0 0.0
can be a viable input for your system.
You can contact me for further detailed analysis.
Also, you can check this link for further details.
https://docs.mat3ra.com/tutorials/templating/set-magnetic-moment/
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