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Justin Fox
,
Xu He
2
Oct 26
TB2J for collinear spin-polarized VASP->Wannier
Hello, TB2J can read both the spin up and spin down Hamiltonian seperately and use the two
unread,
TB2J for collinear spin-polarized VASP->Wannier
Hello, TB2J can read both the spin up and spin down Hamiltonian seperately and use the two
Oct 26
Justin Fox
,
Xu He
2
Oct 23
Clairifcation of averaging multiple parameter
Hello, Indeed there is an approximation here. It is assumed that the density is only close to being
unread,
Clairifcation of averaging multiple parameter
Hello, Indeed there is an approximation here. It is assumed that the density is only close to being
Oct 23
Sriram S
,
Xu He
2
Oct 23
Siesta output tb2j error-ValueError: hsxSileSiesta xij(orb)
This is likely due to incompatibility between the siesta version and the sisl version you are using.
unread,
Siesta output tb2j error-ValueError: hsxSileSiesta xij(orb)
This is likely due to incompatibility between the siesta version and the sisl version you are using.
Oct 23
summitcheese
,
Xu He
2
Oct 23
the missing of some orbitals in output file
Hello, Often this is because of problems in the Wannnierization result. Could you share the files
unread,
the missing of some orbitals in output file
Hello, Often this is because of problems in the Wannnierization result. Could you share the files
Oct 23
月神镰刀
,
Xu He
3
Oct 21
There was an error in calculating the orbital contribution of magnetic exchange interaction using TB2J
Hi, It is likely that some of the Wannier functions are not localized close to the atoms. TB2J takes
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There was an error in calculating the orbital contribution of magnetic exchange interaction using TB2J
Hi, It is likely that some of the Wannier functions are not localized close to the atoms. TB2J takes
Oct 21
Algerian Researcher
, …
matthieu verstraete
10
Oct 15
How to use TB2J package with wien2k code ?
Hello, You need to write the wien2k forum or mailing list. This is independent of tb2j and we don
unread,
How to use TB2J package with wien2k code ?
Hello, You need to write the wien2k forum or mailing list. This is independent of tb2j and we don
Oct 15
amir sohail
Oct 14
Wien2k installation
Hello, Good day everyone. I have set up a small cluster of 10 nodes having Ubuntu 22.04. Now I want
unread,
Wien2k installation
Hello, Good day everyone. I have set up a small cluster of 10 nodes having Ubuntu 22.04. Now I want
Oct 14
Hamza BFA
,
Xu He
2
Oct 13
error with --spinor (SOC) calculations
Hi, It seems that the number of Wannier functions is an odd number, which shouldn't happen as
unread,
error with --spinor (SOC) calculations
Hi, It seems that the number of Wannier functions is an odd number, which shouldn't happen as
Oct 13
Leo Tan
,
Xu He
2
Oct 8
Question regarding kmesh and periodic boundary conditions
Hello, (1) TB2J computes the interaction between the atoms in cell R=(0,0,0) with all its neighbors (
unread,
Question regarding kmesh and periodic boundary conditions
Hello, (1) TB2J computes the interaction between the atoms in cell R=(0,0,0) with all its neighbors (
Oct 8
Ardhendu Dey
,
Xu He
2
Oct 8
Regarding curie temperature calculation
Hi, Could you post your results, and the command of running TB2J with the TB2J version number? Best
unread,
Regarding curie temperature calculation
Hi, Could you post your results, and the command of running TB2J with the TB2J version number? Best
Oct 8
신세진
,
Xu He
3
Aug 27
Vampire - Interaction value nan
Hello, The exchange values cannot be computed because in the DFT calculation there is no
unread,
Vampire - Interaction value nan
Hello, The exchange values cannot be computed because in the DFT calculation there is no
Aug 27
Guilherme Carlos
,
Xu He
3
Aug 26
TB2J with siesta
Hello! The ground state was determined using DFT with GGA-PBE in SIESTA package. I've calculated
unread,
TB2J with siesta
Hello! The ground state was determined using DFT with GGA-PBE in SIESTA package. I've calculated
Aug 26
Paras Poswal
,
Xu He
2
Aug 26
M vs T unexpected results
Hello, Could you try with the files here, which is the TB2J results for bcc Fe computed from Siesta
unread,
M vs T unexpected results
Hello, Could you try with the files here, which is the TB2J results for bcc Fe computed from Siesta
Aug 26
Amaro Sanz Gomez
,
matthieu verstraete
4
Aug 16
About kmesh and supercell
It's system dependent, and there are definitely exceptions, where long range J are either large (
unread,
About kmesh and supercell
It's system dependent, and there are definitely exceptions, where long range J are either large (
Aug 16
Leo Tan
,
Xu He
3
Aug 4
TB2J_downfold.py unable to run
Dear Dr. He, I'm using TB2J 0.9.0.2, problem did not seem to have been solved by running "
unread,
TB2J_downfold.py unable to run
Dear Dr. He, I'm using TB2J 0.9.0.2, problem did not seem to have been solved by running "
Aug 4
Bhargab Kakati
,
Xu He
2
Aug 1
siesta2j showing error
Hello. As the error message suggests, the netCDF4 module is missing in the python environment. you
unread,
siesta2j showing error
Hello. As the error message suggests, the netCDF4 module is missing in the python environment. you
Aug 1
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
unread,
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
unread,
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
unread,
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
unread,
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??
unread,
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
unread,
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-
unread,
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
unread,
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
unread,
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
unread,
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
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
unread,
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.
unread,
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
unread,
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
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