A useful small script for batch jobs of lattice optimization on DFTB+ (https://dftbplus.org/). The angular momentum has been predefined and could be edited. It generate heirachical directories with assigned lattice parameters based on given footstep. The input .hsd file will also be generated.
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shuangjiezhao/dftb_lattice_opt_tool
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Tool for batch jobs on DFTB+
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