{\displaystyle \epsilon_{\mathrm{F}} = 0.224} eV. (from OUTCAR file). Work function Φ = E v a c − ϵ F = 5.23 {\displaystyle \Phi = E^{\mathrm{vac}} - \epsilon_{\mathrm{F}}...
3 KB (524 words) - 13:55, 14 November 2019
4} k-points: The dielectric function ϵ G , G ′ − 1 ( q ) {\displaystyle \epsilon^{-1}_{\mathbf{G},\mathbf{G'}} (\mathbf{q})} is replaced by the local model...
6 KB (1,027 words) - 13:47, 14 November 2019
this example should look like the following: ϵ F = 1.65 {\displaystyle \epsilon_{\mathrm{F}} = 1.65} eV (from OUTCAR file. Vacuum-potential at 8.24/6.77...
3 KB (566 words) - 14:16, 14 November 2019
H − ϵ n k ) ψ n k {\displaystyle \sum_{nk} w_{k} f_{nk} (\mathrm{H} - \epsilon_{nk}) \psi_{nk} } rms(c) charge density residual vector...
8 KB (1,280 words) - 20:52, 12 May 2023
#Turn model on HFSCREEN = 1.26 # Screening lenght AEXX = 0.088 #Inverse of epsilon_infinity SCISSOR = 0.69 # Difference GW-DFT band gap NBSEEIG = 10 # number...
7 KB (1,046 words) - 14:17, 14 November 2019