Re: [Wien] QTL bands structure with SOC :: lost orbital character

Dear Martin, It seems that two bands are degenerated in that region(x~1.05) , so that they share half of the weight as following: 1 ===.5 X 2 0 Best, Kyoo 2014-06-04 5:06 GMT+09:00 Martin Gmitra martin.gmi...@gmail.com: Dear wien2k users, I am doing

Re: [Wien] Bandstructure plot for SO calculations

Drar Saurabh, I think you already got what you want by running: (note x lapwso -h tells there's no -dn option, -up indicates spin polarized. ) x lapw1 -band -dn x lapw1 -band -up x lapwso -up With SOC, you are working in (up,dn)- mixed space and up/dn is not a good quantum number anymore. with

Re: [Wien] real basis projection for f-orbitals

Dear W2k users, I've checked qtl. I think qtltext.f is somehow misleading. Referring transf.f and psplit.f I've changed qtltext.f as following (for l=3) !- txt(3,2)='f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, real basis'

[Wien] suggestion-qtl, l=2, hexagonal case.

Dear W2k users, for hexagonal case, the crystal field splitting is grouped as a1g,eg_pi,eg_sigma but qtl splitting with L=2, qsplit=4 cannot split DOS well. I put a new lines in transf.f if(L.eq.3) then if

[Wien] Dear W2k users,

Dear W2k users, Sorry for previous mail. plz ignore it. for hexagonal case, the crystal field splitting is grouped as a1g,eg_pi,eg_sigma but qtl splitting with L=2, qsplit=4 cannot split DOS well. I put a new lines in transf.f

[Wien] minor error(?) report : confusing behavior in QTL? (symmetrize)

Dear W2k users, This is slightly confusing: in the case.inq file, the symmetrize tags do not work separately for each atom. it just takes the last value. e.g. In the following case, symmetrize is on. -9.0 3.0 Emin Emax 2 number of atoms 1 2 0 0

[Wien] A bug in qtl f projection

Dear All, I found a bug in the qtl package. SRC_qtl/transf.f should be debugged as following == In the very beginning, the definitions of s3, s5 are missing s2=sqrt(2.) *

[Wien] LDA+U error

You need case.indmc instead case.indm for complex calculation. Just copy indm to indmc. Best kyoo 2013. 3. 12. ?? 8:10? idris.09 idris idris.09 at gmail.com?? ??: Dear wien2k users I am trying to calculate the band structure of a system and i tried lda+u calculation. I could not understand

[Wien] minor bug

Dear Wien2k users, In Wien2k version 12, one error in symmetry with Rhombohedral structure is fixed. it is about complaining negative position. but symmetso is not fixed. In rstruct.f line near line 327, ! if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please

[Wien] minor bug: mixer

Dear Wien2k users, I found a small bug for mixer, Wien2k012. in the SRC_mixer/nn.f, subroutine ORD2(DISTS,NR,NC) might cause crash in the special case where NC=1, when the condition, [ NR(2) in the previous memory NR(1) ] holds at the very end of nn.f, 50 NR(I)=I