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Last Updated: October 17, 2026
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case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml ... elk.in ---------- tasks 2 latvopt 1 mixtype 3 sppath '../../species/' ngridk 8 8 8 + etot_conv_thr = 1.d-4, forc_conv_thr = 1.d-3, &SYSTEM nosym = .true., &CELL wmass = 1, The less mass (Atomic-mass, Lattice ... bandUP 1) cd $HOME/band_unfolding-master/tutorial/ G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ... Atomic Simulation Recipes for automated workflows: application to 2D materials Kristian Thygesen (DTU, Lyngby, Denmark) This ... Plsease, increase ngkpt and nband, and decrease tolwfr2. case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # SCF Calculation data ...
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