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 than J=L+s. The basis functions can be written as |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2) |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2) |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6) |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6) |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3) |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3) and I want to calculate the PDOS projected onto these functions. Looking at UG, I found that this cannot be done with the standard option, but rather one has to write up the unitary transformation matrix "by hand". I therefore would like to know how to write up this matrix, i.e., how to write the case.cf file, and then how to calculate PDOS using this file. I might overlook something in UG that tells us how to do this in a standard option in WIEN2k. If this is the case, which is great!, I am very happy if you could let me know how to this. Best regards, Tatsuya Toriyama Department of Physics Chiba University Japan. ----- Original Message ----- > 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 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.5.15 on page 87 of > > Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf > > > > The mailing-list suggests the use of case.cf, so I am using the files > > case.struct, case.inso, case.cf, and case.inq attached below. > > Using these files, I have done the following: > > > > 1. x qtl -so > > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl > > line 6 is changed from > > JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary > > transformation > > to > > JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2, j3/ > > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn, > > 3. x tetra > > > > However, the results did not agree with those of the above Reference. > > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2> and > > |Jeff=3/2,Jz=+3/2>. > > > > The states of Jeff=3/2 and 1/2 are written as > > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2) > > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2) > > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6) > > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6) > > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3) > > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3) > > > > I am wondering what is wrong.... > > > > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS. > > > > Thanks for your help. > > > > -- > > Tatsuya Toriyama > > Dept. of Phys., > > Japan, Chiba-univ. > > > > > > ------Sr2IrO4_I4mmm_undistorted.struct----------------------- > > Sr2IrO4_I4mmm_undistorted > > B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm > > MODE OF CALC=RELA unit=bohr > > 7.314185 7.314185 24.063584 90.000000 90.000000 90.000000 > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35308382 > > MULT= 2 ISPLIT=-2 > > -1: X=0.00000000 Y=0.00000000 Z=0.64691618 > > Sr NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 38.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > > 0.0000000 1.0000000 0.0000000 > > 0.0000000 0.0000000 1.0000000 > > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 > > MULT= 1 ISPLIT=-2 > > Ir NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > > 0.0000000 1.0000000 0.0000000 > > 0.0000000 0.0000000 1.0000000 > > ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 > > MULT= 2 ISPLIT= 8 > > -3: X=0.50000000 Y=0.00000000 Z=0.00000000 > > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > > 0.0000000 1.0000000 0.0000000 > > 0.0000000 0.0000000 1.0000000 > > ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16316250 > > MULT= 2 ISPLIT=-2 > > -4: X=0.00000000 Y=0.00000000 Z=0.83683750 > > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > > 0.0000000 1.0000000 0.0000000 > > 0.0000000 0.0000000 1.0000000 > > 16 NUMBER OF SYMMETRY OPERATIONS > > 1 0 0 0.00000000 > > 0-1 0 0.00000000 > > 0 0-1 0.00000000 > > 1 > > 0-1 0 0.00000000 > > 1 0 0 0.00000000 > > 0 0-1 0.00000000 > > 2 > > -1 0 0 0.00000000 > > 0-1 0 0.00000000 > > 0 0-1 0.00000000 > > 3 > > 0 1 0 0.00000000 > > 1 0 0 0.00000000 > > 0 0-1 0.00000000 > > 4 > > 0-1 0 0.00000000 > > -1 0 0 0.00000000 > > 0 0-1 0.00000000 > > 5 > > 1 0 0 0.00000000 > > 0 1 0 0.00000000 > > 0 0-1 0.00000000 > > 6 > > 1 0 0 0.00000000 > > 0-1 0 0.00000000 > > 0 0 1 0.00000000 > > 7 > > 0-1 0 0.00000000 > > 1 0 0 0.00000000 > > 0 0 1 0.00000000 > > 8 > > 0 1 0 0.00000000 > > -1 0 0 0.00000000 > > 0 0-1 0.00000000 > > 9 > > -1 0 0 0.00000000 > > 0 1 0 0.00000000 > > 0 0-1 0.00000000 > > 10 > > -1 0 0 0.00000000 > > 0-1 0 0.00000000 > > 0 0 1 0.00000000 > > 11 > > 0 1 0 0.00000000 > > 1 0 0 0.00000000 > > 0 0 1 0.00000000 > > 12 > > 0-1 0 0.00000000 > > -1 0 0 0.00000000 > > 0 0 1 0.00000000 > > 13 > > 1 0 0 0.00000000 > > 0 1 0 0.00000000 > > 0 0 1 0.00000000 > > 14 > > 0 1 0 0.00000000 > > -1 0 0 0.00000000 > > 0 0 1 0.00000000 > > 15 > > -1 0 0 0.00000000 > > 0 1 0 0.00000000 > > 0 0 1 0.00000000 > > 16 > > ------Sr2IrO4_I4mmm_undistorted.inso------------------------- > > WFFIL > > 4 1 0 llmax,ipr,kpot > > -10.0000 1.50000 emin,emax (output energy window) > > 0. 0. 1. direction of magnetization (lattice > > vectors) > > 0 number of atoms for which RLO is added > > 0 number of atoms for which SO is switch off; > > atoms > > ------Sr2IrO4_I4mmm_undistorted.cf2-------------------------- > > 0.00000 0.00000 0.00000 0.00000 0. 0. 1. 0. 0.00000 0.00000 0. > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/ 2jz+3/ > > 2 > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0. > > 00000 0.00000 1. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/ 2jz-3/ > > 2 > > 0.00000 -0.57735 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.57735 0. > > 00000 0.00000 0. 0. 0. 0. 0.57735 0.00000 0.00000 0.00000 j3/ 2jz+1/ > > 2 > > 0.00000 0.00000 0.57735 0.00000 0. 0. 0. 0. 0.00000 0.00000 0. > > 00000 -0.57735 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.57735 j3/ 2jz-1/ > > 2 > > 0.00000 0.40825 0.00000 0.00000 0. 0. 0. 0. 0.00000 -0.40825 0. > > 00000 0.00000 0. 0. 0. 0. 0.81650 0.00000 0.00000 0.00000 j1/ 2jz+1/ > > 2 > > 0.00000 0.00000 -0.81650 0.00000 0. 0. 0. 0. 0.00000 0.00000 0. > > 00000 -0.40825 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.40825 j1/ 2jz-1/ > > 2 > > 0.00000 0.00000 0.00000 0.00000 1. 0. 0. 0. 0.00000 0.00000 0. > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 z2u > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0. > > 00000 0.00000 0. 0. 1. 0. 0.00000 0.00000 0.00000 0.00000 z2d > > 0.70711 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.70711 0.00000 0. > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 x2y2u > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0. > > 70711 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.70711 0.00000 x2y2d > > ------Sr2IrO4_I4mmm_undistorted.inq--------------------------- > > -9.0 3.0 Emin Emax > > 4 number of atoms > > 1 -2 0 0 iatom,qsplit,symmetrize,locrot > > 3 0 1 2 nL, l-values > > 2 6 0 0 iatom,qsplit,symmetrize,locrot > > 1 2 nL, l-values > > 3 -2 0 0 iatom,qsplit,symmetrize,locrot > > 2 0 1 nL, l-values > > 4 -2 0 0 iatom,qsplit,symmetrize,locrot > > 2 0 1 nL, l-values > > -------------------------------------------------------------- > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > P.Blaha > ---------------------------------------------------------------------- ---- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > ---------------------------------------------------------------------- ---- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html