Re: [Wien] Interstitial DOS for SOC calculation

With non-spinpolarized spin-orbit coupling you have always at least 2-fold degenerate states. Only the sum of the partial charges of both degenerate states is a relevant quantity, but the partial charges of one of the 2 eigenvalues have no particular meaning. Since we usually calculate the

[Wien] Interstitial DOS for SOC calculation

I have a converged non-spin-polarized calculation using HF and SO. I calculated the QTL file using "x lapw2 -qtl -hf -so -p". I then calculate the DOS using "x tetra -hf -so -p". However, this results in the interstitial DOS* being larger than the total DOS, which shouldn't be happening

[Wien] Interstitial DOS

Dear Wien2k users, In the case of a surface slab or a supercell the Wien2k gives DOS for each nonequivalent atoms and interstitial DOS for full cell. Is it possible to estimate the interstitial DOS around a specified atom? Thank you, Oleg.