Update DOS codes and related changes with respect to 'magnetzation' variable and default results of 204_NO_KP_NC example, reconstruct esolver by adding a new file pw_setup.cpp in esolver #6145
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…ting Fermi surface in LCAO basis, add Fermi surface plot function in PW basis when out_dos=3
YuLiu98
approved these changes
Apr 12, 2025
mohanchen
changed the title
mohanchen
changed the title
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Add Warning Quit for PDOS in plane wave, add outputing Fermi surface in pw code, add docs for LCAO dos to output Fermi surface;
Change magnetization to mag;
Update some output formats.
Update 204_NO_KP_NC reference values, change scf_thr from 1.0e-5 to 1.0e-7