[Wien] core states in spin-polarized calculations and the open-core method

Dear Wien2k developers and users, I would be grateful for your opinion, clarification or pointers to literature about core states in Wien2k or LAPW in general. My message is a bit long, I am sorry for that. It seems to me that there is some inconsistency in the way Wien2k treats the core states

Re: [Wien] Energy of 4f levels in paramagnetic bands

Dear Lukasz, The recipe how to perform open-core calculations in wien2k can be found here: http://susi.theochem.tuwien.ac.at/reg_user/faq/open_core.html Best regards, Jindrich On Mon, 20 Feb 2023, 12:19 PM (+0100), pluto via Wien wrote: > Dear All, > > I am calculating one of the Kagome

Re: [Wien] mixer crash

Hello Karel, for me, it runs just fine: your input, RKMAX=7, 10x10x10 k points, everything else defaults suggested by init_lapw. runsp_lapw -p -cc 0.0002 finishes in 18 iterations. :MMI001: MAGNETIC MOMENT IN SPHERE 1=3.16764 :MMI002: MAGNETIC MOMENT IN SPHERE 2= -3.16764

[Wien] Non-collinear magnetic moments from LAPWDM in (collinear) Wien2k

6c sites are added together, the resulting moment points along 111 so that the total magnetization has the direction as assumed at the beginning. That may mean that c) makes sense but I am not sure. Best regards Jindrich Kolorenc b-UH3.struct Description: Binary data b-UH3FM111.struct

Re: [Wien] [SPAM maybe] Re: WIEN2WANNIER

> These files should be fine for the new wannier90 version. I can confirm that wien2wannier bundled with Wien2k 19.1/19.2 works fine with Wannier90 versions 3.0.0 and 3.1.0, which are the versions referred to below. Jindrich Kolorenc > On 16 Apr 2021, at 22:09, Rubel, Oleg wrote:

[Wien] bugfix - large number of bands in wien2wannier

, Jindrich Kolorenc --- modules_rc.F.orig 2016-12-06 10:52:25.0 +0100 +++ modules_rc.F 2020-04-02 18:30:44.290826810 +0200 @@ -872,7 +872,7 @@ integer :: i, j, n, NB, NE, num - real(r8) :: E(1000) + real(r8), dimension(:), allocatable :: E character(10)BNAME @@ -893,6 +893,8

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hello, Thanks a lot for the updated files. Unfortunately, the fix appears to work only partially: 1) total f DOS from "qtl" and from "lapw2 -qtl" are now the same 2) when the magnetization direction 001 is specified in case.inso, the 5/2 and 7/2 decomposition looks correct The

[Wien] Fwd: bug in relativistic decomposition in QTL?

ions in the 100 case) but there seems to be no difference. Any help leading toward a fix (or a workaround) would be really appreciated. Best regards, Jindrich Kolorenc UGa2, AlB2 type, U in Wyckoff 1a, Ga in Wyckoff 2d, a=4.213 A, c=4.02 A H LATTICE,NONEQUIV.