* Corrected total energy to be that of the conventional cell * Added how many primitive cells make up the conventional cell * Added energy per empirical formula unit * Added these energies and counts to the output data, if selected.
2022.8.17
* Now handle magnetic systems * Fixed issues with symmetry changing during optimization cause crashes * Fixed incorrect printing of atom charges and spins * Enhance the ChooseParameters step to support using variables for the parameter dataset and subset
2022.7.24
* Fixed and improved handling of spin in periodic systems * By default now use a previous charge file or charges and spins on atoms, if available, as starting guess. * DOS and bandstructure extended to spin-polarized systems, and a combined graph added for DOS & bandstructure.
2022.7.20.1
The DOS and band structure needed to be shifted to place the Fermi energy at zero.
2022.7.20
Band structure sometimes had a fatal error due to charges on the structure as well as in the charge file from a previous run.