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Blues Needa
,
Xu He
3
May 16
Curie temperature of different materials
Hi, There are many possible reasons for the discrepancy between the simulation result and
unread,
Curie temperature of different materials
Hi, There are many possible reasons for the discrepancy between the simulation result and
May 16
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
unread,
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.
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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,
unread,
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
unread,
ask for help
Hi, It seems the wannier functions are not atom-centered. From the assigned_basis.txt file, you can
Mar 11
Yongle Zhong
,
Xu He
3
Mar 8
ask for help！
i want to know, this martix is not about the single-ion anisotropy term？ 在2024年3月8日星期五 UTC+8 16:24:19
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ask for help！
i want to know, this martix is not about the single-ion anisotropy term？ 在2024年3月8日星期五 UTC+8 16:24:19
Mar 8
Khaled Badawy
,
Xu He
6
Mar 3
Exchange Interactions having opposite signs
Hi, The result shows that the DFT state is perhaps not the ground state. In the triangular lattice of
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Exchange Interactions having opposite signs
Hi, The result shows that the DFT state is perhaps not the ground state. In the triangular lattice of
Mar 3
Hamza BFA
,
Xu He
5
Feb 29
Neel temperature calculation
Thank you very much for the clarification. Le jeu. 29 févr. 2024 à 16:13, Xu He <mailhexu@gmail.
unread,
Neel temperature calculation
Thank you very much for the clarification. Le jeu. 29 févr. 2024 à 16:13, Xu He <mailhexu@gmail.
Feb 29
Jaime Garrido
,
matthieu verstraete
2
Feb 22
About CPU usage of siesta2J
Hello Jaime, You have compiled with openmp, and the script found extra cores and used them by default
unread,
About CPU usage of siesta2J
Hello Jaime, You have compiled with openmp, and the script found extra cores and used them by default
Feb 22
islam
, …
Владимир Харитонов
5
Feb 22
VASP cannot generate wannier input files
I think you need to remove (or set to FALSE) flag " LWANNIER90 =.TRUE. " from the INCAR
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VASP cannot generate wannier input files
I think you need to remove (or set to FALSE) flag " LWANNIER90 =.TRUE. " from the INCAR
Feb 22
shiva Kumawat
, …
Xu He
4
Feb 10
about reproduce the result for SrMnO3 using vasp-wannier
Hi, The question is not related to TB2J and is better posted elsewhere. Best wishes, HeXu On Sat, Feb
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about reproduce the result for SrMnO3 using vasp-wannier
Hi, The question is not related to TB2J and is better posted elsewhere. Best wishes, HeXu On Sat, Feb
Feb 10
chao zhou
Jan 30
about the former question
Dear He Xu Thank you very much for your insightful reminder. It is indeed crucial to consider the
unread,
about the former question
Dear He Xu Thank you very much for your insightful reminder. It is indeed crucial to consider the
Jan 30
kq wang
,
Xu He
3
Jan 27
about trimer setting in TB2J
Hi, To treat the trimer as a whole is not trivial and it is not a feature in TB2J. But in the
unread,
about trimer setting in TB2J
Hi, To treat the trimer as a whole is not trivial and it is not a feature in TB2J. But in the
Jan 27
Xu He
Jan 27
Re: Manually Fill exchange.xml for Spin Model
Hi, 1. There is no need to divide by the S values. You can find the definition of the conventions
unread,
Re: Manually Fill exchange.xml for Spin Model
Hi, 1. There is no need to divide by the S values. You can find the definition of the conventions
Jan 27
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