Release Notes

Current development version (v1.0.0-alpha)

These are the new features and changes not yet included in the official release.

  • Computing MAE and single-ion anisotropy is now possible with the ABACUS and SIESTA interfaces. This currently requires an non-official SIESTA branch which can seperate the spin-orbit coupling and the exchange-correlation Hamiltonian. (see this MR: https://gitlab.com/siesta-project/siesta/-/merge_requests/309)

  • The full implementation of the magnon band structure from the linear spin wave theory. (Thanks to Andres Tellez Mora and Aldo Romero!)

  • An improved method of the downfolding method which implements the ligand correction to the exchange based on the Wannier function method. This requires the updated version of LaWaF (https://github.com/mailhexu/lawaf) and the updated version of the TB2J_downfold.py script.

  • There is a major refractoring of the interface to the DFT codes. The parsing of the electron Hamiltonian from the DFT codes are now in a separate python package called HamiltonIO (github.com/mailhexu/HamiltonIO). This package is used by TB2J but is made general to be used with other packages too.

v0.11.0 October 10, 2024

  • Allowing to symmetrize the exchange according to the crystal symmetry with the TB2J_symmetrize.py script. Note that the spin order is not considered in this symmetrization process.

v0.10.0 September 1, 2024

  • Improved orbital-decomposition to the ABACUS interface.

  • Allow computing anisotropic J and DMI without three or more calculations within ABACUS and SIESTA interfaces.

v0.9.0 March 22, 2024

Improved merge method for anisotropic exchange and DMI. (thanks to Andres Tellez Mora!)

v0.8.2 March 4, 2024

TB2J can now read the “tb.dat” file instead of the “hr.dat”+”centers.xyz” files.

(>=0.8.2.2) Allow atom symbols+number format (e.g. Fe1, Fe2) in Wannier .win file, and in the –magnetic_elements option. (issue46) Allow synthetic atom in siesta (>=0.8.2.4). Print actual emin in non-collinear mode. (0.8.2.5) Reduce memory usage by not computing density matrix from Green’s function. (0.8.2.6)

v0.8.1 Febrary 25, 2024

Interface with ABACUS for non-collinaer spin calculations is implemented.

v0.8.0 Febrary 18, 2024

Add a new DFT code interface to ABACUS! Thanks to Zhen-Xiong Shen and Gan Jin from the ABACUS team for providing the coding for parsing the ABACUS output files. In this version the colliear spin is implemented and the non-collinear will be soon added.

v0.7.7 October 11, 2023

Added script: TB2J_magnon_dos.py for plotting the magnon density of states. See https://tb2j.readthedocs.io/en/latest/src/magnon_band.html

v0.7.6 May 10, 2023

TB2J_magnon.py now writes the band structure infomation into a json file. A script to read the json file and plot the band structure is in the same directory.

v0.7.3.1 July 24, 2022

Improve error message for wannier functions badly localized to atomic centers.

v0.7.3 June 8, 2022

The Vampire output include the DMI and anisotropic exchange. The TB2J_downfold.py is extended to DMI and anisotropic exchange (for early test only).

v0.7.2.1 April 20, 2022

Fix compatibility issue with Python3.10

v0.7.2 March 01, 2022

Add TB2J_eigen.py script to write the eigen values and eigenvectors of the J(q) in a qpoint mesh. Remove J’ and B from the output, which are often not useful and confusing.

v0.7.1 January 04, 2022

Bug fix: convention in Vampire output (tensor->tensorial, and a factor of 2 added to the exchange values). Some documentation about the Vampire format added. (Contributions from Jun Gyu Lee.)

v0.7.0 October 05, 2021

Allow to do orbital decompositions to isotropic/anisotropic exchange and DMI with --orb_decomposition.

v0.6.10 September 29, 2021

Bug fix: wrong matrix alignment in orbital decomposition for atom pairs with different species.

v0.6.9 September 15, 2021

Better xticks in magnon bands.

v0.6.8 September 15, 2021

Bug fix: downfolding with non-magnetic atoms now works. Bug fix: Error reading from user specified structural input file.

v0.6.7 September 10, 2021

Use tqdm & p_tqdm instead of progressbar. Fix progressbar in parallel mode.

v0.6.6 September 1, 2021

Output the figure of J vs distance. Fix a bug when the orbitals are not grouped by atoms.

v0.6.4 August 9, 2021

Documentation of orbital decomposition. More concise orbital decompostion to the exchange with siesta2J.py. Allow to specify the orbitals used in the decomposition in siesta2J.py --element option.

v0.6.3 July 3, 2021

Revert qsolver to old version.

v0.6.2 May 27, 2021

Enable reading structures from wannier .win file so --posfile is no more necessray.

: --posfile option can still be used.

v0.6.1

Change the internal order of orbitals in noncollinear Tight-binding.

A script for building docker image has been added (Nikolas Garofil).

v0.6.0

Add TB2J_downfold.py script to deal with ligand spin contribution.

v0.5.0

Add Wannier input from banddownfolder package using --wannier_type=banddownfolder. Currently only collinear calculation supported.

v0.4.4 March 16, 2021

Allow parallel over k in tight binding eigen solver.

v0.4.3 March 11, 2021

Add Reference to TB2J paper.

v0.4.2 March 11, 2021

Fix a bug that the atoms scaled positions get wrapped. Fix a bug with consecutive parallel run in python mode.

v0.4.1 February 2, 2021

Use a Legendre path for the integration which is more stable and requires less poles(--nz). Memory optimization.

v0.4.0 February 1, 2021

Add --np option to specify number of cpu cores in parallel. Dependency on pathos is added.

v0.3.8 December 29, 2020

Add --output_path option to specify the output path.

v0.3.6 December 7, 2020

Use Simpson’s rule instead of Euler for integration.

v0.3.5 November 3, 2020

Add --groupby option in wann2J.py to specify the order of the basis set in the hamiltonian.

v0.3.3 September 12, 2020

  • Use collinear exchange calculator for siesta-collinear calculation, which is faster.

v0.3.2 September 12, 2020

add \--use\_cache option to reduce the memory usage by storing the Hamiltonian

:   and eigenvectors on disk using memory map.

v0.3.1 September 3, 2020

  • A bug in the sign of the magnetization along y in Wannier and OpenMX mode is fixed.

v0.3 August 31, 2020

  • A bug in calculation of anisotropic exchange is fixed.

  • add TB2J_merge.py for merging DMI and anisotropic exchange from calculations with different spin orientation or structure rotation.

  • Improvement on output txt file.

  • An interface to OpenMX (TB2J_OpenMX) is added in a separate github under GPLv3. at https://github.com/mailhexu/TB2J-OpenMX

  • Many improvement and bugfixes

v0.2 2020

  • Moved to github

  • DMI and anisotropic exchange

  • Magnon band structure (For FM and single magnetic specie)

  • Siesta Input

  • Documentation on readthedocs

v0.1 2018

  • Initial version on gitlab.abinit.org

  • Isotropic exchange

  • Wannier function as input

  • Interface with Multibinit, Tom’s ASD, and Vampire