Re: [Wien] band character plotting with eece

This is enough. Don't use  -eece in lapw2. This would "destroy" your scf solution, since the dmats,... would come from a wrong k-mesh. Am 24.04.2024 um 21:50 schrieb Pavel Ondračka: Dear Wien2k mailing list, is this enough for spaghetti with band character for onsite hybrids? x lapw1

[Wien] band character plotting with eece

Dear Wien2k mailing list, is this enough for spaghetti with band character for onsite hybrids? x lapw1 (-up/-dn) -orb -band x lapw2 (-up/-dn) -qtl -band or do I need also -eece -orb switches for lapw2? Best regards Pavel ___ Wien mailing list

[Wien] band character plotting

It refers to the local coordinate system. 2 simple choices: After the scf cycle and beforex lapw2 -qtl -band, you can change the local rot.mat. in case.struct to the unit matrix. Please note: This gives valid results ONLY for ISPLIT=8, i.e. all 3 p and 5d orbitals are inequivalent. Do not

[Wien] band character plotting

Dear Wien2k users, I have a quite basic question concerning band character plotting: when writing the input file of x spaghetti (after running x lapw2 -qtl -band) in line 11 on can specify jcol. If I have an atom with a changed local rotation matrix, to which axes do px, py, pz, etc. refer? To