what would be the way to compute the magnetic anisotropy of a molecule in OpenMX? My initial attempt was to compute the energy by constraining the direction of the magnetic moments but I don't know if there is a way to do it without restrictions, i.e., in a completely selfconsistent way.
Regards,
- JLRCH
Page: [1]
Re: Calculation of magnetic anisotropy( No.1 )
Date: 2012/03/23 08:35
Name: T. Ozaki
Hi,
The magnetic anisotropy energy can be calculated using the constraint scheme as illustrated in http://www.openmx-square.org/openmx_man3.6/node84.html Another way is to start the SCF calculations with several different magnetic directions without the constraint, and compare the total energies. However, I guess that getting self consistency may be difficult in some systems.
This thread is locked.Only browsing is available.
Calculation of magnetic anisotropy
Re: Calculation of magnetic anisotropy