Magnetic materials

[Haowei Xu]

Hi admin,

Hope this email finds you well! 

Is DMFTwDFT capable of dealing with (anti)-magnetic materials? In my understanding, one can use an initail static potential to trigger the formation of (anti)-magnetic states. Is it possible to set such a potential in DMFTwDFT? Or are there any other approaches?

In your tutorial you talked about "Spin Polarized DMFT bandstructure", so I guess it is possible to deal with magnetic materials in DMFTwDFT? Thank you for any explainations!

Best wishes,

Haowei 

[Uthpala Herath]

Dear Haowei, 

Thank you for your interest in DMFTwDFT. 

In theory we do have spin polarized DMFT calculations, but it is sometimes giving undesirable results for instance, it gives the FM state instead of AFM in NiO. We are currently working on improving this. 

You are welcome to try out the spin polarized calculation and see how your results fare. 

To turn spin collinear DMFT calculations on set, 

"nspin": 2, in INPUT.py and set ISPIN=1 in your DFT calculation. 

Best,

Uthpala

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Uthpala Herath

PhD Candidate

Department of Physics and Astronomy

West Virginia University

Morgantown, WV 26505

Tel. (304) 216-2535

Email: ukh...@mix.wvu.edu

Website: https://uthpalaherath.github.io/