BandUP - V2.9.0

Last release of 2.x.x versions.
Version 3.0.0 now available. See newer tags.

BandUP - V2.6.0 (BETA)

Added support to ABINIT.
The interface is still under test.
Feedback is highly appreciated!

BandUP - V2.5.2

Fixed a small issue in the plotting tool that could cause it to raise the TypeError "descriptor 'lower' requires a 'str' object but received a 'unicode'" sometimes.

BandUP - V2.5.1

Fixed a compatibility issue in the plotting tool that could cause the plotting tool to fail sometimes with the error "AttributeError: 'module' object has no attribute '_cmapnames'".

Many thanks to Ryuichi Arafune (from NIMS and the WPI International Center for MANA), as well as to C.H. Lee (from the National Cheng-Chi University, Taiwan), for having contacted me about this problem. Special thanks to Ryuichi Arafune for suggesting a solution.

BandUP - V2.5.0

Updated after publication of the spinors/unfolding-density operator paper, Phys. Rev. B. 91, 041116(R) (2015).

BandUP - V2.5.0 (BETA)

• Minor fixes and some reorganization of the code.
• Introduction of a module to calculate the unfolding-density operator, described in <br>
  Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström and Jonas Björk, Phys. Rev. B. 91, 041116(R) (2015) <br>
  If you perform unfolding along with calculations employing spinor eigenstates (noncollinear magnetism, spin-orbit coupling, etc), then you should also read and cite this paper (and the appropriate references therein).
• Some changes to the output in the case of two-component spinor-like wavefunctions.
• Changed the way the coefficients are read from the WAVECAR file: The now code uses "stream" access, instead of "direct". This was done to achieve a better memory management and speed up the reading. Thanks to Olle Hellman for the suggestion!
• Some new options have been added to both the main code and the plotting tool
• The changes are backwards compatible, except for the order in which the projections of Pauli's spin vector appear in the output file (which applies only for the case of spinor wavefunctions).

BandUP - V2.4.1

Minor fixes, some more options added to the main code and also to the plotting tool, and some restructuring of the code. Changes to the output in the case of two-component spinor-like wavefunctions.

BandUP - V2.4.0

(1) Spinor wavefunctions are now supported.
(2) New: GUI for the plotting tool.
(3) BandUP now accepts some optional command-line arguments and flags.
(4) Added some new command-line options to the plotting tool.
(5) Pythonification of the plotting tool script.

All changes are backwards compatible.

BandUP - V2.3.0

The user can now opt for considering or not considering the atomic positions when checking the symmetries of the pc and SC.
BandUP can now suggest prim. cells for the SC and reference unit cell provided by the user.
A new colormap (flame) has been added to the plotting tool (still testing), thanks to Manfred Matena.
Some changes in the symmetry-related routines. Major changes in the pre-processing tool to find the SC-Kpts.
All changes are backwards compatible.

BandUP - V2.2.2

Removed some comments in the read_wavecar module that I was using jus…

…t for tests. Nothing else changed in the code.