Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Unfortunately I cannot help "out of the box". In SRC_templates there are a couple of case.cf* files, giving you several examples of different splittings/couplings. If you study these examples, it should be possible to create a special splitting. Otherwise, maybe QSPLIT=-1 should be suffici

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Dear Tatsuya, For l=2, you will list 10 coefficient for each projection -2+(R/I) -1+ 0+ 1+ 2+ -2--1- 0-1-2-(R/I : real, imaginary , +/- spin , -2~2 lz) The phase factors for spherical harmonics in Wien2k is somehow different from those of usual convention I remembe

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Dear Professor Blaha, Thank you very much for your prompt reply, but it seems that my previous question was not clear enough. What I want to calculate is the SOC splitting in the t2g manifold, rather than the SOC splitting in the five d orbitals. This is usually done with Jeff, rather tha

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

It is NOT necessary to use your own case.cf file. There are standard options for case.inq to obtain the j1/2-3/2 Use QSPLIT=0 (or -1). On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote: Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate t

[Wien] DOS projected onto Jeff=1/2 and 3/2

Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate the electronic structure of Sr2IrO4 without spin polarization. Using wien2k but without using wannier, I want to reproduce the PDOS projected onto Jeff=1/2 and 3/2, as was done in Fig.