[Wien] RV: Bi almost cubic

Dear WIEN2k community, Its me again reporting something that does not seem correct; Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell Bi unit cell parameters; R LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740

Re: [Wien] Symmetry adapted wanniers using wien to wannier interface

Dear Banhi, the current w2w interface does not create the .dmn file you need for the symmetry-adapted wannierization. We recently started a discussion about adding new features to w2w (the dmn file was on the list), but there is no timeline yet. Best regards Oleg -- Oleg Rubel (PhD, PEng)

[Wien] Symmetry adapted wanniers using wien to wannier interface

Dear users, I am interested in performing a symmetry adapted Wannierization using the keyword "site_symmetry=.true." in the .win file. However, this needs an additional input file seedname.dmn (in addition to the amn, and mmn files) which the wien2wannier interface (version 19.1) do not

[Wien] Ab inition and DFT

Dears users Can someone please explain the difference between ab initio calculation and DFT. As I know , ab initio calculation is based on wave function without any empirical parameters . DFT is based on density of charge but it uses the empirical parameters (within Exchange-correlation