UT theoretical chemistry code forum

Hi
I am trying to set up a ferromagnetic and antiferromagnetic configuration for two cobalt atoms doped in TiO2 (substituting 2 Ti atoms). Can somebody please help as to how exactly this could be done in VASP using the MAGMOM flag ?

Thanks.

This forum is only for our transition state theory code (and Bader charge density analysis). For general questions about vasp, use the vasp forum: http://cms.mpi.univie.ac.at/vasp-forum/forum.php

That said, you can set the initial magnetic moment of each atom using the magmom tag as described in the vasp manual: http://cms.mpi.univie.ac.at/vasp/guide/node100.html