BandUP - V2.5.0 (BETA)
paulovcmedeiros
released this
19 Sep 17:38
·
272 commits
to master
since this release
- 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).