Published August 18, 2022
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Band structure from DFTB+ using the 'mio' parameter set with 'trans3d' subset
Description
Reads a crystalline structure from the given input file, adds a +1 spin to all atoms, then optimizes the structure. The band structure and DOS are then prepared for the optimized structure, and plotted for viewing.
Files
Files
(26.6 kB)
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md5:77f12b97b9a342735c90fd4b81240b88
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