ABINIT Discussion Forums

Dear Abiniters,
I am Gaoyang, from Chem Department of U. Penn.
I am just a new user of Abinit, I have a few questions for running response calculations in Abinit.
I am working on SrMnO3 systems, it has a AFM insulating ground state, each two neighbouring Mn ions have the anti parallel spin. We want to simulate its raman spectra, so we need run response calculation for this magnetic ordering system.
In the Abinit tutorial, there is an example for GaAs, which is non-magnetic. So I am wondering, does DPFT in Abinit support response calculation for constrained magnetization? If, yes. that will be greatly helpful.
Thanks in advance!
Best
Gaoyang

Dear Gaoyang,

In principle, ABINIT is OK to compute phonon spectra for magnetic
materials, and there are examples in the tests provided with the ABINIT package.
However, some problems have been reported recently with some antiferromagnetic compounds.
So, you might try, and report problems (or try to solve them !).

Concerning Raman for spin-polarized system, it is not available in v6.0, but will likely
be in v6.2 .

Best,
X