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Iram Bel, Xu He6

Sep 30

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

Sep 30

Sep 16

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

Sep 16

Aug 27

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

Aug 27

Siddharth Pandya, … Gavin Abo6

Aug 24

Trying to reproduce phase transition curve for Cobalt from Vampire

Dear Siddharth, Do you want all four materials defined in your vampire.mat file to be included in

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Trying to reproduce phase transition curve for Cobalt from Vampire

Dear Siddharth, Do you want all four materials defined in your vampire.mat file to be included in

Aug 24

Peter Baker, … Alice Toynbee5

Aug 23

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

Aug 23

Aug 18

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

Aug 18

Khaled Badawy, matthieu verstraete2

Aug 16

AFM Magnon Band Structure

Dear Khaled, He Xu has made good progress on the AFM magnon calculations, but these are not in

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AFM Magnon Band Structure

Dear Khaled, He Xu has made good progress on the AFM magnon calculations, but these are not in

Aug 16

الأستاذ لطرش, Xu He2

Aug 14

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

Aug 14

Khaled Badawy, Xu He2

Aug 12

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,

Aug 12

Dorye Esteras, … Satish Kumar3

Aug 5

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

Aug 5

Haowen Yang, Xu He3

Jul 21

Question about the tutorial example

Thank you so much! 在2025年7月21日星期一 UTC-4 09:50:30<Xu He> 写道： Hello, --elements CR should be --

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Question about the tutorial example

Thank you so much! 在2025年7月21日星期一 UTC-4 09:50:30<Xu He> 写道： Hello, --elements CR should be --

Jul 21

Khaled Badawy, Xu He3

Jul 18

Question about TB2J Exchange and ligand downfolding

Now the issue with the downfolding is fixed. Best regards, HeXu On Fri, Jul 18, 2025 at 6:33 AM Xu He

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Question about TB2J Exchange and ligand downfolding

Now the issue with the downfolding is fixed. Best regards, HeXu On Fri, Jul 18, 2025 at 6:33 AM Xu He

Jul 18

Khoveto Vero, Xu He4

Jul 18

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

Hello, Thanks! - There is no need to manually adjust the vampire input. I updated the documentation

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

Hello, Thanks! - There is no need to manually adjust the vampire input. I updated the documentation

Jul 18

Khaled Badawy, Xu He2

Jul 16

Question about magnetic force theorem

Hello, Could you share the related files and the TB2J command, and output files? The magnetic force

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Question about magnetic force theorem

Hello, Could you share the related files and the TB2J command, and output files? The magnetic force

Jul 16

Khaled Badawy, Xu He6

Jul 8

Strange Magnetic moment values

I fixed the problem so I wanted to share the solution in case someone faces the same issue. The

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Strange Magnetic moment values

I fixed the problem so I wanted to share the solution in case someone faces the same issue. The

Jul 8

chao zhou, Xu He2

Jul 4

Question about orbital-resolved exchange parameters from ABACUS

Hello, This is indeed quite unusual. The exchange between ss orbital pair for 1NN seems to be the

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Question about orbital-resolved exchange parameters from ABACUS

Hello, This is indeed quite unusual. The exchange between ss orbital pair for 1NN seems to be the

Jul 4

Kapil Sharma, Xu He2

Jul 4

Issues with running TB2J calculation

Hi, In the command you have both spin up and spin down Wannier functions with the prefix wannier90_up

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Issues with running TB2J calculation

Hi, In the command you have both spin up and spin down Wannier functions with the prefix wannier90_up

Jul 4

Jun 19

Inquiry Regarding Antiferromagnetic Magnon Band Calculation with TB2J

Dear Dr He Xu, I'm really looking forward to the update of this function from TB2J. Recently, I

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Inquiry Regarding Antiferromagnetic Magnon Band Calculation with TB2J

Dear Dr He Xu, I'm really looking forward to the update of this function from TB2J. Recently, I

Jun 19

chao zhou, Xu He2

Jun 19

about MAE in TB2J

Hello, The MAE part is not yet public (although you can find the functionality within the code) and

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about MAE in TB2J

Hello, The MAE part is not yet public (although you can find the functionality within the code) and

Jun 19

WEN-SHIN LU, Xu He3

Jun 18

Incorrect Jiso values for zigzag magnetic order

Hi HeXu, I really appreciate your quick response! I looked into some references that indicate J1 ~

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Incorrect Jiso values for zigzag magnetic order

Hi HeXu, I really appreciate your quick response! I looked into some references that indicate J1 ~

Jun 18

الأستاذ لطرش, Xu He7

Jun 18

Jij values too small using wien2wannier

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

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Jij values too small using wien2wannier

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

Jun 18

chao zhou, matthieu verstraete5

Jun 17

evaluate the wannierization to get J

Thanks, Matthieu. I've double-checked: when I also include the bands above the Fermi level in the

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evaluate the wannierization to get J

Thanks, Matthieu. I've double-checked: when I also include the bands above the Fermi level in the

Jun 17

Karel Carva, … Karel Carva4

Jun 16

exchange calculation in noncollinear triangular AFM

Thank you! Version 0.99 indeed fixes the problem with M(y) Assigned_basis is still permuted.

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exchange calculation in noncollinear triangular AFM

Thank you! Version 0.99 indeed fixes the problem with M(y) Assigned_basis is still permuted.

Jun 16

Jun 12

Does TB2J support the results of CP2K?

Yes, through the Wannier90 interface. Best regards, HeXu On Thursday, November 14, 2024 at 12:47:11

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Does TB2J support the results of CP2K?

Yes, through the Wannier90 interface. Best regards, HeXu On Thursday, November 14, 2024 at 12:47:11

Jun 12

Brandon Pedroza, Xu He2

Jun 12

1 question about TB2J with Quantum Espresso and 1 separately from it

Hello, 1. TB2J is interfaced with QE through Wannier90. It is compatible if you can get good Wannier

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1 question about TB2J with Quantum Espresso and 1 separately from it

Hello, 1. TB2J is interfaced with QE through Wannier90. It is compatible if you can get good Wannier

Jun 12

Jaime Garrido, Xu He2

Jun 12

About release notes v0.10.0 September 1, 2024

Hello Jaime, Yes that can avoid the using of three spin orientaions. The merging of the result is

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About release notes v0.10.0 September 1, 2024

Hello Jaime, Yes that can avoid the using of three spin orientaions. The merging of the result is

Jun 12

summitcheese, Xu He2

Jun 12

Issues for antiferromagnetic coupling

Hello, From the magnetic moment there are different Ni ions. Is this physical or is it due to bad

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Issues for antiferromagnetic coupling

Hello, From the magnetic moment there are different Ni ions. Is this physical or is it due to bad

Jun 12

chao zhou, Xu He2

Jun 12

Inquiry About abacus2J and DMI Support in TB2j v0.9.9.2

Thanks for reporting the problem about nproc, it is now fixed. The one-shot DMI is implemented but it

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Inquiry About abacus2J and DMI Support in TB2j v0.9.9.2

Thanks for reporting the problem about nproc, it is now fixed. The one-shot DMI is implemented but it

Jun 12

Jun 11

Question about magnon band structure from TB2J output

Dear Dr. He I have a problem about calculating magnon band structure of BCC-Fe. When I use the

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Question about magnon band structure from TB2J output

Dear Dr. He I have a problem about calculating magnon band structure of BCC-Fe. When I use the

Jun 11

AaDiTya NaLin, Xu He2

May 21

Unable to calculate Exchange and DMI for compressive strain

Hello, Did you check both the DFT calcualtions are converged and fully finished? If not, SIESTA does

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Unable to calculate Exchange and DMI for compressive strain

Hello, Did you check both the DFT calcualtions are converged and fully finished? If not, SIESTA does

May 21

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