Monte Carlo simulation give wrong Curie Temperature

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الأستاذ لطرش

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Aug 4, 2025, 10:33:40 PMAug 4
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Dear Vampire users,

I'am trying to simulate the curie temperature for a quaternary Heusler alloy using Monte Carlo implemented in Vampire package, i got the J exchange coupling parameters from SPRKKR DFT code. The predicted Curie temperature from Mean Field Approximation was 556K for Spin polarised Semi relativiste mode SP-SREL and 380K for Full relativiste mode FREL but the reviewer requested to do Monte Carlo simulation which i did but the results i got are wrong.

I tried other compound and always got the same results.

I have attached .UCF .mat and input files


output
vampire.UCF
input
vampire.mat
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