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Leo Tan
,
Xu He
2
Jul 24
Magmom units in exchange.out file
Hello, When using TB2J with VASP-Wannier90, the magnetic moment is from the Wannier functions. It
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Magmom units in exchange.out file
Hello, When using TB2J with VASP-Wannier90, the magnetic moment is from the Wannier functions. It
Jul 24
Haoran Ye
Jul 12
About convention of high symmetry points & Cartesian vectors
Hello developers, I am working with Dr. Bo Peng on superatom magnetism. When using TB2J to determine
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About convention of high symmetry points & Cartesian vectors
Hello developers, I am working with Dr. Bo Peng on superatom magnetism. When using TB2J to determine
Jul 12
Jaime Garrido
,
Xu He
4
Jul 9
Questions about the paper not the code
Sorry. Here is the link: https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.95.035004 Best
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Questions about the paper not the code
Sorry. Here is the link: https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.95.035004 Best
Jul 9
Diego López
,
Xu He
2
Jul 1
About orbital decomposition after downfolding
Hello, This is not implemented. In principle it is doable. But the downfolding is a very crude
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About orbital decomposition after downfolding
Hello, This is not implemented. In principle it is doable. But the downfolding is a very crude
Jul 1
Atique Ulla
Jun 28
Band interpolation with Wannier90
Can you please mention the steps for band interpolation with Wannier90??
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Band interpolation with Wannier90
Can you please mention the steps for band interpolation with Wannier90??
Jun 28
Yongle Zhong
,
Xu He
3
Jun 3
About wannier projection
Thank you for your reply. In this system, I wonder whether the d orbital of Sr should be taken into
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About wannier projection
Thank you for your reply. In this system, I wonder whether the d orbital of Sr should be taken into
Jun 3
Timon Moško
,
Xu He
6
May 28
wrong magnetization and non-symmetric Jani
Hello, In the new TB2J version, it requires 6 structures for a system with large enough non-
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wrong magnetization and non-symmetric Jani
Hello, In the new TB2J version, it requires 6 structures for a system with large enough non-
May 28
Владимир Харитонов
,
Xu He
2
May 24
Magnetic exchange parameter of Nickel Oxide
Hello, Could you check if the convention of the literature and in TB2J are the same? From Eq. 1 of
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Magnetic exchange parameter of Nickel Oxide
Hello, Could you check if the convention of the literature and in TB2J are the same? From Eq. 1 of
May 24
Blues Needa
,
Xu He
5
May 22
Curie temperature of different materials
Hello, No this is not a bug. It is a choice of convention. There are multiple conventions of
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Curie temperature of different materials
Hello, No this is not a bug. It is a choice of convention. There are multiple conventions of
May 22
Yongle Zhong
,
Xu He
2
May 22
about TB2J_rotate.py
Hello, The version 0.8.2.8 on pypi is not yet updated to the github version. The --noncollinear
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about TB2J_rotate.py
Hello, The version 0.8.2.8 on pypi is not yet updated to the github version. The --noncollinear
May 22
Jie Kang
,
Xu He
2
May 16
about DMI
Hello, Yes. The only difference is that : when you merge the result, use the parameter "--type
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about DMI
Hello, Yes. The only difference is that : when you merge the result, use the parameter "--type
May 16
Hamza BFA
,
Xu He
3
May 7
choice of 'rcut' value
Dear Prof. He Xu, Thank you very much. Le dim. 5 mai 2024 à 15:34, Xu He <mail...@gmail.com> a
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choice of 'rcut' value
Dear Prof. He Xu, Thank you very much. Le dim. 5 mai 2024 à 15:34, Xu He <mail...@gmail.com> a
May 7
Xu He
,
Arti Kumari
3
Apr 29
Re: the distance cutoff when do the spin dynamics
Hello, This is not the siesta forum. The right place to ask this question is https://forum.
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Re: the distance cutoff when do the spin dynamics
Hello, This is not the siesta forum. The right place to ask this question is https://forum.
Apr 29
Hamza BFA
,
Xu He
2
Apr 23
AFM Jij with spin-orbit
Hi, The solution is suggested in the error message: "The number of spin-orbitals for atom 0 is
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AFM Jij with spin-orbit
Hi, The solution is suggested in the error message: "The number of spin-orbitals for atom 0 is
Apr 23
Yongle Zhong
, …
matthieu verstraete
3
Apr 21
about magmom
If I understand correctly you are fixing (during the DFT) the direction or both direction and norm of
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about magmom
If I understand correctly you are fixing (during the DFT) the direction or both direction and norm of
Apr 21
Jie Kang
, …
matthieu verstraete
5
Apr 18
about dmi
On Thu, Apr 18, 2024 at 3:36 AM Jie Kang <fddm20...@gmail.com> wrote: Dear Matthieu, Thank
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about dmi
On Thu, Apr 18, 2024 at 3:36 AM Jie Kang <fddm20...@gmail.com> wrote: Dear Matthieu, Thank
Apr 18
chao zhou
,
Xu He
2
Apr 17
billnear exchange parameter
Hello, I don't quite get why "the description of the bilinear J is non-physical". The
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billnear exchange parameter
Hello, I don't quite get why "the description of the bilinear J is non-physical". The
Apr 17
Jaime Garrido
,
Xu He
2
Apr 16
Terms Jprime and B do not appear in siesta2J output
Hello Jaime, The feature Jprime and B has been deprecated in TB2J. The method is proposed in Phys.
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Terms Jprime and B do not appear in siesta2J output
Hello Jaime, The feature Jprime and B has been deprecated in TB2J. The method is proposed in Phys.
Apr 16
Dorye Esteras
,
Xu He
3
Apr 16
Problem with downfolding along versions of the code
Sorry I mean I would NOT recommend using the downfolding for the anisotropic exchange and the DMI in
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Problem with downfolding along versions of the code
Sorry I mean I would NOT recommend using the downfolding for the anisotropic exchange and the DMI in
Apr 16
Jaime Garrido
, …
matthieu verstraete
3
Apr 10
About obtaining the single ion anisotropy
Hello Jaime, The common method to get SIA and MAE is as you say a fit to constrained DFT, has been
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About obtaining the single ion anisotropy
Hello Jaime, The common method to get SIA and MAE is as you say a fit to constrained DFT, has been
Apr 10
chao zhou
,
Xu He
4
Apr 10
about "Systematic determination of a material’s magnetic ground state from first principles"
Hi, Perhaps you will find this paper about linear spin wave theory very useful : S Toth and B Lake
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about "Systematic determination of a material’s magnetic ground state from first principles"
Hi, Perhaps you will find this paper about linear spin wave theory very useful : S Toth and B Lake
Apr 10
sky
,
Xu He
2
Apr 10
Question of TB2J_merge.py
Hi, Could you share the files you are trying to merge? Best regards, HeXu On Sunday, April 7, 2024 at
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Question of TB2J_merge.py
Hi, Could you share the files you are trying to merge? Best regards, HeXu On Sunday, April 7, 2024 at
Apr 10
Surui Li
,
Xu He
2
Apr 2
External magnetic field cont
Hello, I think this is equivalent to what you did if there is only one magnetic site (or several
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External magnetic field cont
Hello, I think this is equivalent to what you did if there is only one magnetic site (or several
Apr 2
Tong Zhao
,
Xu He
2
Mar 26
Question of TB2J-OpenMX
Hello, -1 Indeed from the Vampire J tensor you don't recover the exchange.out Jani. That is
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Question of TB2J-OpenMX
Hello, -1 Indeed from the Vampire J tensor you don't recover the exchange.out Jani. That is
Mar 26
Surui Li
,
Xu He
2
Mar 26
External magnetic field
Hello Surui, Great to know that you are trying to add the Zeeman term. I think adding the Zeeman
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External magnetic field
Hello Surui, Great to know that you are trying to add the Zeeman term. I think adding the Zeeman
Mar 26
Jaime Garrido
,
matthieu verstraete
2
Mar 19
Influence of the U parameter (DFT+U) on siesta2J
Hi Jaime, yes, this happens, it depends on the oribtal natures and bonding type, but it's quite
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Influence of the U parameter (DFT+U) on siesta2J
Hi Jaime, yes, this happens, it depends on the oribtal natures and bonding type, but it's quite
Mar 19
BO PENG
, …
Xu He
6
Mar 18
On external electric or magnetic field
Dear Matthieu and Xu, Thank you for the clarification! This is extremely helpful to know that most
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On external electric or magnetic field
Dear Matthieu and Xu, Thank you for the clarification! This is extremely helpful to know that most
Mar 18
Yongle Zhong
Mar 13
TB2J_merge
Thank you for your pervious quick responses, l described that my Neel temperature will down to OK,
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TB2J_merge
Thank you for your pervious quick responses, l described that my Neel temperature will down to OK,
Mar 13
chao zhou
Mar 11
the cutoff distance when do the spin dynamics
Dear He Xu, I hope this email finds you well. I am writing to express my gratitude for your
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the cutoff distance when do the spin dynamics
Dear He Xu, I hope this email finds you well. I am writing to express my gratitude for your
Mar 11
Yongle Zhong
,
Xu He
2
Mar 11
ask for help
Hi, It seems the wannier functions are not atom-centered. From the assigned_basis.txt file, you can
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ask for help
Hi, It seems the wannier functions are not atom-centered. From the assigned_basis.txt file, you can
Mar 11