Jij values too small using wien2wannier

[الأستاذ لطرش‎]

I did all the step and got TB2J results but the values are too small around 0.001meV , the curie temperature ~0K from vampire simulation

[Xu He]

Did you check if the DFT calculation converge to a state with the right magnetic moment? Sometimes the J's are very small because the system becomes nearly non-magnetic. 

Could you share the related files? The information is not enough for us to help. 

Best regards, 

HeXu

[الأستاذ لطرش‎]

This is the first time i use TB2j and wannier90 my goal is to calculate the curie temperature using Vampire 

[الأستاذ لطرش‎]

The system is magnetic with total magnetic moment 3.01uB

[Xu He]

Could you post the following files for both spin up and down. 

- hr.dat file 

-centres.xyz 

- .win 

-.wout 

The DFT output file with the information of e.g. the fermi energy. 

Best regards, 

HeXu

[الأستاذ لطرش‎]

Thank you for helping HeXu

Fermi energy is 9.56eV

Total magnetic moment : 3.00uB

See the attached files 

[Xu He]

From the wannier centers it seems that the Wannier functions are not converged. Could you check:

- the Wannier band structure is consistent with the DFT band structure. 

- The Wannier spread are small

- The Wannier centers are close to the atoms. 

Best regards, 

HeXu

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