Dear Hossein Asnaashari Eivari,

Before performing spin-polarization calculation in VASP, you must know the magnetic configuration of the system. For example, you must know that in which phase TiO2+Au exists. If it is ferromagnetic, you should use MGMOM=1 for Ti, MGMOM=0 for O and MGMOM=1 for Au. But if it is in antiferromagnetic phase, you should use MGMOM=1 for Ti and MGMOM=-1 for Au. For more information visit this page. https://cms.mpi.univie.ac.at/vasp/vasp/MAGMOM_tag.html

I hope this would help you!

Dear Enamul

Thank you for answering my question. I do not know what is the magnetic configuration of the system. The system is a slab which have 16 Ti, 32 O with 1 Au atom on it. I suggest doing two relaxation calculations with MAGMOMs as below:

1- MAGMOM=16*1 32*0 1*1

2-MAGMOM=16*1 32*0 1*-1

and compare the final energy of them and then choosing the calculation with lower energy as the right magnetic configuration. Is this right procedure?

Thank you in advance

Dear Hossein Asnaashari Eivari,

Yes! Your procedure is right.

Thank you Enamul

You are always welcome!