Published February 8, 2022
| Version 2022.2.1
Software
Open
molssi-seamm/dftbplus_step: DOS and band structure
Description
- 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.
Files
molssi-seamm/dftbplus_step-2022.2.1.zip
Files
(168.4 kB)
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md5:a4ed451ab0c292be614621f74947faaa
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Additional details
Related works
- Is supplement to
- https://github.com/molssi-seamm/dftbplus_step/tree/2022.2.1 (URL)