[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 Un

[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 0

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

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. According to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are 5.76270339E-01, 5.76633315E-

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 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. According > to previou

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

I believe you have to use the older PORT method, I don't think the newest mixer is in the non-collinear code. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu

Re: [Wien] LDA+U and external magnetic field

If you are trying to combine the LDA+U (nmod = 1) and external magnetic field (nmod = 3) option of orb, I believe that you still cannot do that without hacking the code: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05180.html http://wien.zeus.theochem.tuwien.ac.narkive.com/Q

Re: [Wien] LDA+U and external magnetic field

Dear Gavin Abo, Thank you very much! Best, Bin On Sat, Aug 1, 2015 at 1:06 AM, Gavin Abo wrote: > If you are trying to combine the LDA+U (nmod = 1) and external magnetic > field (nmod = 3) option of orb, I believe that you still cannot do that > without hacking the code: > > http://www.mail-a