Issue with generated vampire.UCF file using TB2J(0.9.9.4) and TB2J-OpenMX(0.5.0)

Khoveto Vero

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Jun 16, 2025, 11:35:58 PMJun 16

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Dear Dr. Xu,

I hope this message finds you well.

I encountered an issue while generating the vampire.UCF file using the latest versions of TB2J (0.9.9.4) and TB2J-OpenMX (0.5.0). The resulting file does not appear to follow the standard format expected by Vampire. I have attached the generated file for your reference.

Could you kindly advise on what might be causing this issue? I would be very grateful for any suggestions or guidance you could provide toward resolving it.

Best regards

Khoveto Vero

Screenshot_2025-06-14_10-26-13.png

Xu He

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Jun 18, 2025, 7:56:21 AMJun 18

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Hello,

Could you check the most recent version (0.9.9.9). It has been fixed.

Best regards,

HeXu

Khoveto Vero

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Jul 14, 2025, 7:04:58 AMJul 14

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Dear Dr. He Xu,

Thank you for the recent updates to TB2J and TB2J-OpenMX. While performing calculations with latest TB2J version, I encountered an issue with the exchange interaction values written to the vampire.ucf file. It appears that an additional factor may have been unintentionally included in the printed exchange values, as highlighted in the attached file.

Additionally, I would like to confirm whether the exchange interactions in the vampire.ucf file can be used directly in Vampire simulations or if they need to be divided by 2, as mentioned on the TB2J official website: "Since version 0.7.1, the TB2J-Vampire output takes the 'tensorial' format, in which the exchange values are 2 times that in the convention of TB2J."

For reference, I have attached the vampire.ucf file generated from my calculations. Could you kindly clarify the following:

Does the current vampire.ucf(exchange interaction value) file require manual adjustment (i.e., division by 2) before use in simulations?
Is there indeed an unintended extra factor in the printed exchange values?

Your guidance on this matter would be greatly appreciated.

Thank You.

Best regards,

Khoveto Vero

Screenshot (873).png

Xu He

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Jul 18, 2025, 12:24:24 AMJul 18

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Hello,

Thanks!

- There is no need to manually adjust the vampire input. I updated the documentation so that it is more clear.

- Indeed there is a bug in the version 0.9.9.14 that extra 0 are put at the end of the J values. This is fixed in version 0.9.9.15. Thanks for reporting the issue.