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Last Updated: June 18, 2026
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Abinit (structure optimization)
PWscf (structure optimization)
Elk (structure optimization)
Abinit (fatbands calculation)
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Introduction of Abinit Structure Optimization
case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml ... etot_conv_thr = 1.d-4, forc_conv_thr = 1.d-3, &SYSTEM nosym = .true., &CELL wmass = 1, The less mass (Atomic-mass, Lattice ... elk.in ---------- tasks 2 latvopt 1 mixtype 3 sppath '../../species/' ngridk 8 8 8 + case_band.files ----- case_band.in case_band.out caseo case_bando case_bandtmp Ti.GGA_PBE-JTH.xml C.GGA_PBE-JTH.xml ... G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- ----- PBE G0W0 GW0 GW ... Speaker: Gonze, Xavier (Univ. Catholique of Louvain) School on Electron-Phonon Physics from First Principles (smr 3191) ...
case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- # SCF ... case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # SCF Calculation data ... This talk has been recorded at ABIDEV 2019, a workshop for people actively working on the development of the free and ... Plsease, increase ngkpt and nband, and decrease tolwfr2.
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