Query Regarding Discrepancy in Tc Calculation of CrI3

[zimmi singh]

Dear TB2J Community,

I have been working on calculating the Curie temperature (Tc) using the TB2J data provided in the following repository: https://github.com/mailhexu/TB2J_examples.git 
I used the input data from the Vampire folder within the repository for calculations using the Vampire package (see attached files). However, I observed a significant discrepancy between the Tc value obtained from my calculation and the previously reported value of approximately 45 K. I am using the latest version of Vampire package (Software version 7.0). 

I would like to seek clarification on the following points:

1.    What could be the possible reasons behind this discrepancy? Should I have to multiply by factor 2?
2.     Do I need to modify any parameters or settings in the attached input file to obtain consistent results?
3.     Is there any recommended workflow or specific convergence settings to achieve accurate Tc estimation?

Notably, Vampire utilized the UCF file, which includes J_anisotropic and DMI terms, so that the calculated Tc already accounts for J_isotropic, J_anisotropic, and DMI together. 

Your guidance would be greatly appreciated, as it will help me ensure the correctness of my calculations.

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Best Regards

Zimmi Singh

Research_Scholar

Department of Metallurgical and Materials Engineering
Indian Institute of Technology, Kharagpur
Kharagpur, India