[Wien] thanks

Thanks Stefaan and Yurko so much! I am reading the documents, and they are so useful to me! Thanks:)

[Wien] structure optimization using LAD+U

Dear all, I am working on the magnetic properties of rare earth?iron compounds. I have a question in structure optimization. How to set the U and J parameters when using LDA+U method, since U and J can?t be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it

[Wien] interstetial region

It may depend on the system. If the moment is localized, say, from the 3d and 4f shells, then the interstitial moment is too large.Maybe you can change the RMT, and check the case.outputst. -- next part -- An HTML attachment was scrubbed... URL: