SIESTA 4.1.5 release

SIESTA 4.1.5 (2021-01-27) is now released at GitLab,
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