Release Notes¶

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