Re: [Wien] case.inkram energy shift

I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is energy shift here? It

Re: [Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

The short answer: contact the corresponding author(s) of the literature and ask them if they can provide that data. The long answer: You could try the following to see if you can get what you want. 1. Start with the NiAs structure [ https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm ]:

[Wien] case.inkram energy shift

Dear WIEN2k user, I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is energy

[Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

Dear wien2k's users I'm going to do the antiferromagnetic calculation of the NiS compound which has the NiAs structure in the non magnetic state (space group: 195 ;atomic positions : Ni2a 0, 0, 0 S 2c 1/3, 2/3, 1/4) The antiferromagnetic structure , as i found in the literat