Media Summary: 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 +
Abinit Structure Optimization - Detailed Analysis & Overview
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 + G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- ----- PBE G0W0 GW0 GW ... case_band.files ----- case_band.in case_band.out caseo case_bando case_bandtmp Ti.GGA_PBE-JTH.xml C.GGA_PBE-JTH.xml ... case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- # SCF ...
Speaker: Gonze, Xavier (Univ. Catholique of Louvain) School on Electron-Phonon Physics from First Principles (smr 3191) ...
