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mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
67 stars 29 forks source link

ask for help #50

Closed lyonworton closed 3 months ago

lyonworton commented 3 months ago

Hello, I would like to know if Jani and DMI are taken into account in the latest version of TB2J when calculating the magnon band structure. When I perform the --no_Jani and --no_dmi operations under the TB2J_magnon.py command after calculating the task with abacus and generating the exchange.xml file with TB2J, I get no change in the magnon band structure. However, when I remove the parts about Jani and DMI from the exchange.xml file, the calculated magnon band structure has changed, I would like to know what is going on and whether these changes are reliable?

mailhexu commented 3 months ago

Hello, Indeed the --no_jani and --no_dmi is currently broken. We're currently rewriting the magnon code, fixing bugs and adding more features. Please stay tuned. Best regards, HeXu

lyonworton commented 3 months ago

Thank you, so far I know that the exchange.xml file results are consistent with the exchange.out file, and I was wondering if the current TB2J_magnon.py calculations to get the magnon band structure take Jani and DMI into account？As I noticed that Computer Physics Communications 264 (2021) 107938 mentions that Jani and DMI will be taken into account in later versions.

Hello, Indeed the --no_jani and --no_dmi is currently broken. We're currently rewriting the magnon code, fixing bugs and adding more features. Please stay tuned. Best regards, HeXu

mailhexu commented 3 months ago

Yes, they are taken into account.