Will the magnetic moment change during molecular dynamics simulation?
Moderators: Global Moderator, Moderator
-
fanghz
- Newbie
- Posts: 28
- Joined: Fri May 11, 2007 1:47 am
Will the magnetic moment change during molecular dynamics simulation?
Will the magnetic transition happen during MD simulation using VASP? Such as the transition from ferromagntic state to paramagnetic state. Since the ab initio molecular dynamics allows the optimization of electrons, will the magnetic moment of the electrons be optimized at the same time? Thanks in advance for your reply!
Last edited by fanghz on Wed Nov 09, 2011 1:22 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Will the magnetic moment change during molecular dynamics simulation?
Yes. Magnetic moment can vary during the MD. However, do not expect that finite temperature MD will lead to the same optimized electron configuration like 0K relaxation.
Last edited by admin on Wed Nov 09, 2011 3:07 pm, edited 1 time in total.