[Octopus-users] Ground-state calculation of magnetic materials
micael at teor.fis.uc.pt
Thu Apr 23 11:43:52 WEST 2009
There is a variable that allows you to set the initial magnetization
density of your system: GuessMagnetDensity. So, if you want to start
your calculation with an an antiferromagnetic density, you should set
GuessMagnetDensity = user_defined and then assign a value for the
magnetization around each atom using the AtomsMagnetDirection block.
Motohiko Tanaka wrote:
> Dear Octopus developpers,
> I am performing the ground-state calculation of
> anti-ferromagnetic material which involves irons.
> My platform for this purpose is a Linux-based Opteron
> As I understand that Octopus 3.1 is not yet ready for
> parallel computation of ground states in a periodic system,
> I calculate for an isolated crystal with vacuum around it.
> For the crystal of pure irons which is expected to be
> ferromagnetic, irons (electron spins) tend to orient in one
> direction, although there is an accuracy issue.
> However, with an anti-ferromagnetic crystal for which
> half of irons should have up spins while the rest have
> down spins depending on their site, calculated irons tend to
> have up spins (none has down spins).
> I think that the initial electrons should be assigned
> either up or down spins so that their distribution
> is not very far from the anti-ferromagnetic state.
> Does Octopus have the controlling feature of initial
> up and down spins depending on their site ? How can I
> control them? If not at present, which routines and which
> variables do I need to work on ? Thank you for your help.
> Best regards,
> Octopus-users mailing list
> Octopus-users at tddft.org
More information about the Octopus-users