Calculators for scf, optimization and band structure by DFTB and QE
py ../../cli.py dftb band -i wz_ZnO.vasp -s paramspy ../../cli.py qe scf -c scf_config.yamlpy ../../cli.py qe band -c band_config.yamlpy ../../cli.py qe opt -c opt_config.yaml-
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