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Last Updated: September 29, 2026
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input.pr.in ----- &PROJWFC degauss = 0.006 , DeltaE = 0.03 , / ----- □ Fermi Energy grep Fermi input.pw.out the Fermi energy is ... xspectra. upf2plotcore.sh is limited old output (UPF v1 or UPF v2). ---------- &input title='Co h', zed=27., rel=1, config='1s1 2s2 2p6 ... 1) ./PWgui → View → Structure with XCrySDen 2) XCrySDen でFile Display ......., Tools → k-path G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ... xspectra 1) ./ld1.x (less than symbol) case.in (larger than symbol) case.out plot [-2:2][-20:20] 'ld1.dlog' u 1:2 w l lt 1, 'ld1.dlog' u 1:3 ... Usage 1. cd $HOME/q-e-qe-6.3 2. cd TDDFPT 3. cd ColorCalculator 4. prepare *.dat x: wavelength(nm), y: absorption strength 1 ...
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