userguide WIEN2WANNIER: From linearized augmented ... - WIEN 2k

nemin,nemaxThe band numbers defining the energy window of the underlying wannier90run. For these bands the Hamiltonian in the Wannier basis isused (if matel mode is 1 or 2). Note that nemin w2k≤nemin and nemaxw2k≥nemaxline 4: free formatuse intercell hopping0/1 in the case if matel mode equals 1 (Peierls approximation) with multipleWannier centers, one can include an additional term to the groupvelocities covering hopping within the same unit cell (see Ref.[8, 9]for details). The additional term depends on the interatomic distancewhich should be stored in case.distmatrix (template available in$W2WROOT/templates).line 5: free formatE sepThe energy below which optical spectral weight is contributed to theDrude peak (in eV). This value only influences the way the sumrulesare written out.line 6: format(L2,L2)non-interacting mode, resolveorbitalcontributionsT/FFor non-interacting calculations the broadeningδ defined above is usedfor all orbitals. For an interacting calculation a file Sfreal.dat withthe self energy on real frequencies Σ(ω) is expected (template availablein $W2WROOT/templates). In addition to the interacting orbitalswith the self energy Σ(ω) there still can be non-interacting orbitals(with broadening δ) contributing if nemin w2knemax.T/Fresolve orbital contribution to the optical conductivity (currently unsupported)line 7: free formatchemical potentialµ the chemical potential used in the calculation. In the non-interactingcase this should be usually µ = 0, when the Fermi level has been set toω = 0 by shift energy. For interacting self energies this is the value fromthe many-body algorithm (e.g. from DMFT).line 8: free formatapply scissors,E S ,N ST/Fif true, a scissors operator is applied to some of the orbitals, i.e. theon-site energy is shifted.E Sthe energy the orbitals are shifted in eV.15