Re: [Wien] case.inkram energy shift

2016-03-06 Thread Gavin Abo
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

2016-03-06 Thread Gavin Abo
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

2016-03-06 Thread Lan, Wangwei
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

2016-03-06 Thread ABDERRAHMANE REGGAD
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