Low magnetization values when simulating the curie temperature

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الأستاذ لطرش

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Aug 13, 2025, 10:49:17 PMAug 13
to TB2J
Dear TB2J users and developpers,

The exchange coupling parameters were calculated using TB2J and Vasp-Wannier.interface.
I see J values around 40 meV but when i simulate the curie temperature i get very low values of mean-magnetization length.
I used Quaternary Heusler conventional cell with 16 atoms.
I have attached all the necessary file
input
output
wannier90.2_centres.xyz
JvsR.pdf
wannier90.1.wout
wannier90.1.win
vampire.UCF
wannier90.1_centres.xyz
wannier90.wout
vampire.mat
wannier90.2.win
wannier90.2.wout

Xu He

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Aug 14, 2025, 10:00:29 AMAug 14
to الأستاذ لطرش, TB2J
Hello, 
THere is a bug in the version of TB2J  you are using. The output to vampire.UCF is wrong.  This has been fixed already. 
Could you update to the most recent version by
pip install -UTB2J 
and redo the calculation? 
Best regards, 
HeXu

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