subject:"\[Wien\] Wien2Wannier with spin\-orbit coupling"

Re: [Wien] Wien2Wannier with spin-orbit coupling

2013-09-04 Thread Kyohn Ahn

Dear Elias, I'm really sorry for my late response, and appreciate your fruitful report (about ifort+ATLAS). My problem was solved: It was just the problem of reading "lapw2 -c" in dayfile. (and also I'm thankful for the discussion, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/0196

Re: [Wien] Wien2Wannier with spin-orbit coupling

2013-08-26 Thread Elias Assmann

Dear Kyohn, I finally got a chance to look into your problem, and I can reproduce the behavior you describe. Without SO everything worked fine. With SO, the projection clearly went awry: The spreads were too large (~16 Å² vs ~4 Å² in the non-SO case), the centers were off, and the Wannier ba

[Wien] Wien2Wannier with spin-orbit coupling

2013-07-30 Thread Kyohn Ahn

Dear WIEN2k users, Can I ask you some questions about Wien2Wannier calculation with spin-orbit coupling (SO)? I have checked the examples in /w2w_install_dir/templates/, then I found that the Wannier function plots for "spin-polarized case (testcase2)" and "spin-polarized with SO case (testcase3)