TB2J to Vampire.UCF

[DdoraEmone]

dear developer,

I checked the VAMPIRE source code and Manual. (ver 5)

VAMPIRE offer 6 exchange interactions format

• isotropic
• vectorial
• tensorial
• normalised-isotropic
• normalised-vectorial
• normalised-tensorial

Manual say 'normalized' but 'normalised' is correct ;)

I checked double counting issue when calculate Tc.

(https://github.com/richard-evans/vampire/blob/4c9651daecc86c3e6b6df0c8055fcd9e89fd900c/src/exchange/energy.cpp)

please check line 102.

VAMPIRE spin hamiltonians are

When I solve this problem, i get Tc=1038 K of Fe bcc

best regards, Jun Gyu Lee

[DdoraEmone]

https://github.com/mailhexu/TB2J/blob/7d7c55fe6ff35ca670341729bb790a8437a19833/TB2J/io_exchange/io_vampire.py

i just change

50: num_interactions=nexch, type_exchange='tensorial')) . . . 63: Jij=**2***val / J))

[mailhexu]

Dear Jun Gyu, Thanks a lot! This is indeed the right conversion. I have released a new version according to your modification. Best wishes, HeXu