What's new in Band 2025.1
*************************

* Full hybrids (like B3PW) for band gaps.

* updated Libxc library to libxc7.0.0

* General purpose LAK meta gga, by Lebeda and coworkers.

* For the EffectiveMass the positon of the HOMO and LUMO are
  determined along the high symmetry path. To get the pre 2025
  behavior set useBandStructureInfoFromPath=No.

* DFT-D3 updated library (s-dftd3 1.2.1) and DFT-D4 updated library
  (dftd4 3.7.0)

  * inclusion of actinide parameters (Z = 87 (Fr) - 103 (Lr))


Older releases
**************


What's new in Band 2024.1
=========================

* The unit of the DOS and PDOS is now states-per-unit-cell/energy.
  Before ams2024 this was multiplied by the energy interval, and had
  the unit states-per-unit-cell. To reproduce the old behavior use
  DOS%CompensateDeltaE=No.

* Restart of the DOS: i.e. calculate it from a previous calculation.
  This may be useful when you forgot to request it, or want to change
  the energy window/grid. In addition, a better k sampling can be used
  for the DOS only (compared to the k-grid used in the previous SCF
  calculation). See also the missing DOS problem addressed in
  restarting the DOS.

   [image]DOS of a CuNiSlab. The best result is when using a 9x9
   k-grid for both the SCF and the DOS calculation (blue curve). Using
   a worse 5x5 grid for both the SCF and the DOS produces a quite
   different DOS (amber). Doing the SCF with the coarser 5x5 grid and
   restarting the DOS with the finer 9x9 grid gives the green DOS,
   matching closely, and mostly hides, the best DOS (blue). See
   Example: DOS and BandStructure from a previous calculation.

* Restart of the BandStructure. This can be useful if you forgot to
  request it, or want to have it with a finer "BandStructure%DeltaK"
  key.


What's new in Band 2023.1
=========================

* Improved SCF convergence with the MultiStepper.

   [image]Comparison of the number of SCF cycles needed. For easy
   systems there is not much difference, for more difficult systems,
   however, the fix2023 (green) is an improvement over the fix2022
   (red). As there can be some randomness in the number of iterations
   (butterfly effect) the calculations are repeated five times (using
   a different number of cores), the dot is the average number of
   cycles used, and the vertical lines show the spread in the number
   of iterations (if any). The maximum number of iterations was set to
   1000.

* Special (all electron) basis sets for comparison with literature
  data. Pure STO basis sets for direct comparison with ADF, and pure
  GTO basis sets as used by many other codes. Large GTO basis sets can
  also be useful for accurate MP2/RPA/GW calculations.

* MP2/RPA/GW for molecules

* TASKCC functional from  Lebeda and coworkers. Compared to the TASKXC
  functional (good for band gaps) this improves atomization energies
  (the energy of open shell systems).


What's new in Band 2022.1
=========================

* Mulliken analysis (including PDOS) with spin-orbit coupling, see
  tutorial

* Alternative elements (model impurities, fractional site occupancies)

* Electron energy density function, also known as X.

* Fermi surface, see tutorial


What's new in Band 2021.1
=========================

* The D4(EEQ) dispersion correction can now be used for periodic
  systems.

* r2SCAN-D4 XC functional

* New AMS driver features can be used in combination with BAND. See
  the page What's new in the AMS driver  for more details.


What's new in Band 2020
=======================

* New default: Scalar relativistic ZORA is now enabled by default (in
  previous versions "non-relativistic" was the default).

* Basis sets for Uue (Z=119) and Ubn (Z=120) added

* BAND can be used in QM/MM calculations with the new Hybrid Engine.
  See the Hybrid Engine manual and tutorial for more details.

* New AMS driver features can be used in combination with BAND. See
  the page What's new in the AMS2020 driver  for more details
  (particularly important for BAND are the new strain-constraints and
  the periodic geometry optimizer improvements).
