NEB for an AFM system
Posted: Thu Jan 28, 2016 5:54 pm
Dear all,
After searching the manual and the forums without success, I decided to write here.
I need to run a few NEB simulations in an AFM system. The atom that I want to study is changing from a positive magnetic moment to a negative magnetic moment, of equal magnitude. In the VASP setup, if I am not mistaken, the initial guess for the magnetic moment is provided in the INCAR file. This file is, for a NEB simulation, only given once, and therefore so is the MAGMOM tag.
The question is about how should one proceed to to a NEB calculation in an AFM system. To which image(s) is applied the MAGMOM provided?
Thank you for your time
After searching the manual and the forums without success, I decided to write here.
I need to run a few NEB simulations in an AFM system. The atom that I want to study is changing from a positive magnetic moment to a negative magnetic moment, of equal magnitude. In the VASP setup, if I am not mistaken, the initial guess for the magnetic moment is provided in the INCAR file. This file is, for a NEB simulation, only given once, and therefore so is the MAGMOM tag.
The question is about how should one proceed to to a NEB calculation in an AFM system. To which image(s) is applied the MAGMOM provided?
Thank you for your time