Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

Hi David, as you said it works for you, so feel free to ignore, but I have some further tips if you are interested. Ubuntu switches between the different blas and lapack using the "alternatives", so its difficult to say if you actually link with the correct one. "ldd lapw1" in WIENROOT should sho

[Wien] Shifting atoms in struct file for wanniertools

Dear all, I am running wien2k + wannier90 + wanniertools to calculate the surface state spectrum of NiTe2 as shown in ref. [Fig. 4(c) of *Chem. Mater.* 2018, 30, 14, 4823–4830]. I did the following - 1. DFT+SO calculation with NiTe2.struct 2. Wannierization with wannier90 -> match with wien2k band

[Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

Dear all, I have just spent some time making Wien2k run on my single machine running Ubuntu 20.04 with gfortran/gcc. Since I am not an expert, it was a trial and error, but it seems that I found a working combination (sadly, the default parameters didn't work for me). Maybe this will help someone.