In my Masters Degree I'm working with molecular magnetism. A important part of the work is calculating the magnetic coupling between metal centers, checking the type of interaction. I'm using ORCA and NWChem (ORCA is great) but both are not really designed to work with solid state (crystals) forcing me to idealize my systems as gases. CP2K is good for solid state but it does not look like very useful to study magnetic properties.
Is there any software more recommended to this task?
I heard LAMMPS could apply magnetic field for the system but not familiar with that.
You may wish to consider popular plane-wave DFT packages such as VASP and CASTEP. Both of these packages allow the user to specific local magnetic moments for each atom in a system. I used CASTEP during my Masters studies to calculate single-point energies for a variety of magnetic configurations of a particular solid (going from the experimentally determined lowest energy G-type antiferromagnetic configurations, through several different AFM configurations, up to the highest energy all-ferromagnetic case). Using the Heisenberg spin model, I determined expressions for the differences in the energies in terms of J exchange coupling, and by equating these expressions to the energy differences of the configurations, it was a simple matter of solving a series of linear simultaneous equations, and I was able to obtain the exchange coupling parameters between the metal sites. By the sounds of things, this is what you are intending to do, so if this is the case, based on my experience I can recommend CASTEP.
VASP is more popular worldwide whereas CASTEP tends to be more popular in the UK. I suspect there is a higher chance your institution will have access to VASP rather than CASTEP. I haven't done much work on magnetism with VASP however, so I am not able to give a recommendation for one over the other. However, the functionalities implemented in VASP and CASTEP seems virtually identical to me so far.
I hope this helps, feel free to ask if you have any further questions.
You're welcome to give the ADF modeling suite a go, where one can calculate EPR, NMR properties both for molecular systems (ADF) and 1D, 2D, or 3D periodic systems (BAND).
With both ADF and BAND one can use the spin-flip option to converge to anti-ferromagnetic solutions.
Thank you all for your valuable answers. I've found that LAMMPS has a very good support in Fedora and I'll definitely give a try to VASP and CASTEP.
I remember giving ADF a try some time ago and the experience was amazing, however, since we are running with very few resources, buying the software is not affordable right now. :-(
Henrique, sorry to hear there are not enough funds available for commercial software. Perhaps an option may also be to run in the cloud (Crunchyard) with just using the GUI license locally.
Mr. Junior
Good software is GRAMS AITM. It can be found here: http://www.thermoscientific.com/en/product/grams-ai-spectroscopy-software.html
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