Fully added DOS and band structure

Also

• 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,

Support for magnetism

• 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.

Corrected DOS and band structure

The DOS and band structure needed to be shifted to place the Fermi energy at zero.

Bugfix for band structure

Band structure sometimes had a fatal error due to charges on the structure as well as in the charge file from a previous run.

Bug fixes

What's Changed

• Spin polarized calculations & more output by @paulsaxe in #10
• Added control over using primitive or actual cell. by @paulsaxe in #11
• Bug fixes: handling atoms with no charge, and printing k-mesh by @paulsaxe in #12

Full Changelog: 2022.2.25...2022.05.23

Added control over using primitive or full cell

While usually it is best to use the full symmetry and primitive cell, for some calculations where cancelation of error is import, e.g. defect energies, it is important to use the same cell in all the calculations. This feature allows for this.

Handle spin polarization and improved output of charges.

Merge pull request #10 from paulsaxe/main

Spin polarized calculations & more output

Adding xTB parameters

Merge pull request #9 from paulsaxe/main

Adding xTB parameterizations

DOS and band structure

• Added handling of space group symmetry.
• Automatically use the primitive cell when it is different from the conventional cell.
• Calculate and graph the DOS when running the energy or optimization.
• Added a band structure sub-step to calculate and graph the band structure. This is an initial, working version, but needs considerable enhancement.
• To accomplish the above, restructured the code significantly and moved the actual execution of DFTB+ to the appropriate sub-steps. This is need to support e.g. band structure which requires two sequential calculations, the first to calculate the charge density and the second to get the band structure from the fixed charge density.

Updated for DFTB+ 21.2

• Updated to the latest version of DFTB+ (21.2), which made large changes in how optimizations are handled.
• Updated the structure handling to give the standard options for where to put the modified configuration and how to name it.
• Added enhancement to calculate the electronic energy of formation, and added the reference energies to the metadata for the main 3ob and mio datasets.