[Wien] how to relax atom position in no-collinear wien2k calculation

Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc

[Wien] LDA+U and external magnetic field

Dear all, I intend to calculated the split of f-band in the external magnetic field. Normally, the Hubbard U should be applied to the f-orbital. So how to achieve LDA+U and the external magnetic field in a single scf calculation? Best, Bin -- Bin Shao Postdoc Department of Physics, Tsinghua

Re: [Wien] How to set the occupation number in Wien2k?

Dear Gavin Abo, Thank you so much! Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: See below. I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup file. Thank you in advance! The numbers on the

Re: [Wien] How to set the occupation number in Wien2k?

BTW, the spin-orbit coupling was included in the calculation. Best, Bin On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao binshao1...@gmail.com wrote: Dear Gavin Abo, Thank you for your reply. The previous post is very helpful. But I am confused about the occupation number in my dmat files.