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pxlxingliang
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Jan 23, 2026
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dos_scaleand unused keyworddos_nche.dos_emin_evanddos_emax_evare changed from raw output value (unshifted, not convienient) to range used in real plot.atomis added to output PDOS of selected atoms given by argumentpdos_atom_indices, which is a list of atom indices started from 1.dos_emin_evanddos_emax_evdoesn't restrict the range of outputed PDOS.atom, will output orbital-resolved PDOS for each atom to PDOS_{species}{atom_index}.dat.species, total PDOS summed over all atoms of each chemical species is written to PDOS.dat.species+shell, will output PDOS for each angular-momentum shell (e.g., s, p, d) of each species to PDOS_{species}.dat.species+orbital, will output PDOS for each orbital (e.g. px, py, pz) of each species to PDOS_{species}.dat.