SIESTA 4.1.5 (2021-01-27) is now released at GitLab, https://gitlab.com/siesta-project/siesta/-/releases/v4.1.5.
The changes include:
- TranSiesta/TBtrans eta values now default to 1 meV.
- TranSiesta equilibrium contours now default to using the “right” scheme Maximum l for KB projectors is now automatically set to the highest l in the PS file.
- Removed memory leaks for k-point samplings in MD runs.
- Changed LDA+U to DFT+U to clarify its usage is not restricted to LDA. Fixed regression in OMM routines due to resetting of qtots.
- Enabled the spin-spiral code. Added final break-point for LUA, LUA_FINALIZE just before Siesta stops.
- Added dipole calculation from vacuum region.
(the list continues)
Please find the full list of changes at