iexciting-0.9.224

iexciting-0.9.224
-After lots of careful testing, Anton Kozhevnikov found a serious bug in the rotation of the first-variational eigenvectors. This has now been fixed - it affects only calculations which require the non-reduced k-point set and only then for certain symmetries, these include Hartree-Fock, OEP and optics.
-Shigeru Suehara implemented Pulay mixing (use mixtype=2), this greatly improves the convergence rate of many calculations. Please be careful when using this with magnetic calculations.
-F. Cricchio, F. Bultmark and L. Nordström improved the 3D plotting by allowing for arbitrary box-like regions in both real and reciprocal space (similar to plot2d)
-FC, FB and LN also improved the Fermi surface plotting in the same way, this now also resolves the Fermi surface into spin-up and down for the collinear magnetic case
-GGA now works with spin-orbit coupling, but it should not be used with general non-collinear magnetism
-species files regenerated with slightly lower default semi-core local-orbital linearisation energies
-removed unnecessary local-orbitals from species files
-iterative solver greatly improved, now also requires a step-length: tauseq
-second-variational eigenvalues are no longer sorted for the collinear magnetic case
-new examples added
-minor bug fixes and optimisations
Notes for developers
-the arguments to genppts have changed to allow for generation in arbitrary boxes