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TB2J

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Siddharth Pandya

Apr 23

Extracting DMI and J_ani for highly canted non colinear magnetic state

Dear HeXu and the TB2J development team, I am working on a material with a strongly noncollinear

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Extracting DMI and J_ani for highly canted non colinear magnetic state

Dear HeXu and the TB2J development team, I am working on a material with a strongly noncollinear

Apr 23

Apr 21

Regarding the reliability of the soc-wann2J data

Hello，I have a series of structures.Calculating the DMI and exchange using Fleur's method is

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Regarding the reliability of the soc-wann2J data

Hello，I have a series of structures.Calculating the DMI and exchange using Fleur's method is

Apr 21

Tulshidas Darvade, Xu He2

Apr 19

how to calculate exchange constant values in CoFE2O4

Hello, For using Quantum Espresso - TB2J, the procedure is to first construct the Wannier function

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how to calculate exchange constant values in CoFE2O4

Hello, For using Quantum Espresso - TB2J, the procedure is to first construct the Wannier function

Apr 19

p7 idomeneo, Xu He2

Apr 15

Issue with Abacus TB2J calculation

Hello, Could you share the related files for debugging? In principle this should not happen as the

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Issue with Abacus TB2J calculation

Hello, Could you share the related files for debugging? In principle this should not happen as the

Apr 15

suraj dhongade, Xu He5

Apr 9

Can TB2J Be Used to Compute Exchange Parameters and Curie Temperature for Magnetic Dopants at Different Separations (3–7 Å)/configurations in a 5×5×1 Supercell?

Thanks Hexu…..can you please share few tutorial, please. On Thu, 9 Apr 2026 at 6:21 PM, Xu He <

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Can TB2J Be Used to Compute Exchange Parameters and Curie Temperature for Magnetic Dopants at Different Separations (3–7 Å)/configurations in a 5×5×1 Supercell?

Thanks Hexu…..can you please share few tutorial, please. On Thu, 9 Apr 2026 at 6:21 PM, Xu He <

Apr 9

Peter Yen, Xu He2

Apr 9

Can TB2J simulate thermal expansion?

Hello, This is not directly supported. But there is the possibility of computing the exchange

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Can TB2J simulate thermal expansion?

Hello, This is not directly supported. But there is the possibility of computing the exchange

Apr 9

Satish Kumar, Xu He7

Mar 4

Clarification on Interaction Range Differences in TB2J 0.9.12.7 vs 0.9.12.20

Hello, - For distinguishing species with different U values, I don't see this as a problem. You

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Clarification on Interaction Range Differences in TB2J 0.9.12.7 vs 0.9.12.20

Hello, - For distinguishing species with different U values, I don't see this as a problem. You

Mar 4

Khaled Badawy, … Liangbo Liang3

Feb 5

AFM Magnon Band Structure

Dear TB2J developers, Could you kindly let me know when the AFM magnon dispersion utility will be

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AFM Magnon Band Structure

Dear TB2J developers, Could you kindly let me know when the AFM magnon dispersion utility will be

Feb 5

Raito Shin, Xu He3

Feb 3

Significant variations in putput across different versions

Dear He Xu, Thank you very much for your prompt reply and the detailed explanation. I will proceed to

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Significant variations in putput across different versions

Dear He Xu, Thank you very much for your prompt reply and the detailed explanation. I will proceed to

Feb 3

Siddharth Pandya, Xu He2

Feb 2

TB2J is not writing full DMI, J_ani components for Vampire

Hello, Thanks. Could you try the latest version? Best, HeXu On Friday, January 30, 2026 at 4:15:44 PM

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TB2J is not writing full DMI, J_ani components for Vampire

Hello, Thanks. Could you try the latest version? Best, HeXu On Friday, January 30, 2026 at 4:15:44 PM

Feb 2

Jan 29

Inquiry Regarding Negative Magnon Frequencies in TB2J Calculation

Dear Dr. He, I hope this message finds you well. I have been learning to use the TB2J package to

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Inquiry Regarding Negative Magnon Frequencies in TB2J Calculation

Dear Dr. He, I hope this message finds you well. I have been learning to use the TB2J package to

Jan 29

Liangbo Liang, … Xu He5

12/31/25

about magnon dispersion of monolayer CrI3

Hello, This is not production ready. Neither of them should be used in CrI3 system. The

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about magnon dispersion of monolayer CrI3

Hello, This is not production ready. Neither of them should be used in CrI3 system. The

12/31/25

Cengizhan Gülhan2

12/29/25

Incorrect orbital–atom assignment in TB2J for NiI2

Also I used the following TB2J run script (i also tried --groupby orbital/spin): wann2J.py --posfile

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Incorrect orbital–atom assignment in TB2J for NiI2

Also I used the following TB2J run script (i also tried --groupby orbital/spin): wann2J.py --posfile

12/29/25

顿奇达, … XXLEE5

12/26/25

About the RuO2 and CoF2 exchange parameters calculated.

I am calculating the Jij of NiF2, and I got similar results. The first neighbour of NiF2 is -0.8 from

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About the RuO2 and CoF2 exchange parameters calculated.

I am calculating the Jij of NiF2, and I got similar results. The first neighbour of NiF2 is -0.8 from

12/26/25

Iram Bel, Xu He3

11/26/25

Inquiry on Stable TB2J Version and Role of Anisotropy in Tc Determination

Hello, Can you upgrade to the most recent version and try again? Thanks. Best regards, HeXu On Sat,

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Inquiry on Stable TB2J Version and Role of Anisotropy in Tc Determination

Hello, Can you upgrade to the most recent version and try again? Thanks. Best regards, HeXu On Sat,

11/26/25

11/25/25

Re: Question Regarding Small Exchange Constants from TB2J

Hello, - The SrMnO3 results looks fine to me. I don't see why the Tc goes to 0 in this case. How

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Re: Question Regarding Small Exchange Constants from TB2J

Hello, - The SrMnO3 results looks fine to me. I don't see why the Tc goes to 0 in this case. How

11/25/25

Espen Sagvolden, … Gavin Abo9

11/4/25

Strange discrepancy between versions when running SIESTA-TB2J tutorial

Thanks, after running "pip install -U HamiltonIO", the myTB.py file was included such that

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Strange discrepancy between versions when running SIESTA-TB2J tutorial

Thanks, after running "pip install -U HamiltonIO", the myTB.py file was included such that

11/4/25

Iram Bel, Xu He3

10/29/25

Questions about TB2J calculations and window selection for a metallic system

Hi, From the band structure I am not sure there is enough number of bands in the DFT calculation, as

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Questions about TB2J calculations and window selection for a metallic system

Hi, From the band structure I am not sure there is enough number of bands in the DFT calculation, as

10/29/25

Siddharth Pandya, … Xu He9

10/28/25

Trying to reproduce phase transition curve for Cobalt from Vampire

Dear Gavin, Thanks! Now this is in the latest version. Best regards, HeXu On Wednesday, October 15,

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Trying to reproduce phase transition curve for Cobalt from Vampire

Dear Gavin, Thanks! Now this is in the latest version. Best regards, HeXu On Wednesday, October 15,

10/28/25

10/20/25

Wrong magnetizaiton values when simulating the curie temperature

Dear TB2J developpers and users, I used the latest version of TB2J to calculate the exchange coupling

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Wrong magnetizaiton values when simulating the curie temperature

Dear TB2J developpers and users, I used the latest version of TB2J to calculate the exchange coupling

10/20/25

Iram Bel, … Gavin Abo4

10/15/25

Signs of exchange interactions in TB2J

Unfortunately, I'm not a VASP user as I don't have a license for it at this time. If one of

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Signs of exchange interactions in TB2J

Unfortunately, I'm not a VASP user as I don't have a license for it at this time. If one of

10/15/25

10/12/25

tb2j-vampire接口求助

何老师好！最近我在用vasp+wannier+tb2j计算完磁交换常数后，利用vampire想计算磁转变温度，但是每次TB2J生成的Vampire模拟居里温度，归一化磁矩起始温度为1，第二个温度为0，

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tb2j-vampire接口求助

何老师好！最近我在用vasp+wannier+tb2j计算完磁交换常数后，利用vampire想计算磁转变温度，但是每次TB2J生成的Vampire模拟居里温度，归一化磁矩起始温度为1，第二个温度为0，

10/12/25

Iram Bel, Xu He6

9/30/25

Issue with TB2J calculation not finishing + question about window selection

Hello, I thought the problem was with the TB2J calculation but apparently I misunderstood. You can go

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Issue with TB2J calculation not finishing + question about window selection

Hello, I thought the problem was with the TB2J calculation but apparently I misunderstood. You can go

9/30/25

9/16/25

再使用abacus进行结构优化及scf计算，dft+u是否是必要的，对后续tb2j的计算有没有很大影响。因为abacus进行dft+u是比较麻烦的事，在算例中好像并未加u

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再使用abacus进行结构优化及scf计算，dft+u是否是必要的，对后续tb2j的计算有没有很大影响。因为abacus进行dft+u是比较麻烦的事，在算例中好像并未加u

9/16/25

8/27/25

Query Regarding Discrepancy in Tc Calculation of CrI3

Dear TB2J Community, I have been working on calculating the Curie temperature (Tc) using the TB2J

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Query Regarding Discrepancy in Tc Calculation of CrI3

Dear TB2J Community, I have been working on calculating the Curie temperature (Tc) using the TB2J

8/27/25

Peter Baker, … Alice Toynbee5

8/23/25

Issues with running TB2J calculation："ValueError: Atom 0 is magnetic but has no orbitals assigned. Check Wannier function definitions."

Dear Developer, thank you for your reply. I restarted the installation of tb2j from scratch in a

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Issues with running TB2J calculation："ValueError: Atom 0 is magnetic but has no orbitals assigned. Check Wannier function definitions."

Dear Developer, thank you for your reply. I restarted the installation of tb2j from scratch in a

8/23/25

8/18/25

Some doubts about output files

Hello, I would like to ask a question about which value should we use as the standard for the

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Some doubts about output files

Hello, I would like to ask a question about which value should we use as the standard for the

8/18/25

الأستاذ لطرش, Xu He2

8/14/25

Low magnetization values when simulating the curie temperature

Hello, THere is a bug in the version of TB2J you are using. The output to vampire.UCF is wrong. This

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Low magnetization values when simulating the curie temperature

Hello, THere is a bug in the version of TB2J you are using. The output to vampire.UCF is wrong. This

8/14/25

Khaled Badawy, Xu He2

8/12/25

Persistent issue with the downfolding module

Hello, Thanks for reporting. It is now fixed in version 0.9.12.8. Best regards, HeXu On Wednesday,

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Persistent issue with the downfolding module

Hello, Thanks for reporting. It is now fixed in version 0.9.12.8. Best regards, HeXu On Wednesday,

8/12/25

Dorye Esteras, … Satish Kumar3

8/5/25

Hi anyone who is export in TB2J please help me to learn this how to use in siesta if anyone please

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Hi anyone who is export in TB2J please help me to learn this how to use in siesta if anyone please

8/5/25

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