Of course prof. Blaha is right and I have the local rotation matrix with 45 degree rotation. Also I was not aware of the differences between the lapw2 -qtl and qtl highlighted to me by Jianxin. Sorry for the false alarm and thanks for explanation.
Best regards Pavel Zhu, Jianxin píše v Po 19. 12. 2016 v 19:32 +0000: > Dear Pavel, > > I appreciate if you can confirm Peter’s suspect that “you have a > local rotation matrix with 45 degree rotation” for that type of atoms > in your struct file? > > I observe from my case (even with version 14.2) a similar situation > to yours. That is, when there is the following order of orbitals > > tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 > > in case.qtl (from x lapw2 -qtl), I do see DX2Y2 lies lower than DXY > (by plotting case.dos1ev). > > But on the other hand, I do see a 45 degree rotation in the struct > file of case e.g., > > ATOM -2: X=0.00000000 Y=0.50000000 Z=0.75000000 > MULT= 2 ISPLIT=-2 > -2: X=0.50000000 Y=0.00000000 Z=0.75000000 > Fe NPT= 781 R0=.000050000 RMT= 2.38 Z: 26.00000 > LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 > 0.7071068 0.7071068 0.0000000 > 0.0000000 0.0000000 1.0000000 > > Therefore, I tend to agree with Peter and think the ordering of > tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 in case.qtl is tied to > the local coordinate system. > Regardless, I can see the order of orbitals in DOS in consistent with > the order in QTL. As such, it seems more cautious to look at the DOS > plot to decide which orbitals lie lower etc, instead of merely > looking at the order of orbitals in case.qtl. > > Furthermore, if I obtain the file case.qtl by executing "x qtl” > (instead of x lapw2 -qtl) with “qsplit=2”, "loro=0” in case.inq file, > I do see a new order like > > tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2,DXY,DXZ+DYZ,3 > > > Peter, in the user manual, sec. 8.19 (in version 14.2), p.169, there > is remark > > loro integer =0 original coord. system preserved > =1 (new z axis) > =2 (new z and x axes) > > Does the phrase "original coord. system” mean “original LOCAL coord. > system”? > > > Thanks, > > Jianxin > > ################################# > Jian-Xin Zhu, Ph.D > Theoretical Division, MS B262 > Los Alamos National Laboratory > Los Alamos, New Mexico 87545 > Phone: (505) 667 2363 (T-4); > (505) 667 6602 (CINT) > Fax: (505) 665 4063 > Email (main): jxzhu.at.lanl.gov > Email (backup): physjxzhu.at.gmail.com > URL: http://cint.lanl.gov > ################################# > > > > On 12/17/16, 3:25 AM, "Wien on behalf of Peter Blaha" <wien-bounces@z > eus.theochem.tuwien.ac.at on behalf of pbl...@theochem.tuwien.ac.at> > wrote: > > Could it be that you have a local rotation matrix with 45 degree > rotation ? > > Am 16.12.2016 um 12:05 schrieb Pavel Ondračka: > Dear Wien2k mailing list, > > is it possible that the there are switched dxy and dx2y2 components > for > ISPLIT=-2? > The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3" > However when I use this to check the splitting of d orbitals in > octahedral crystal field I get actually the dx2y2 at low energy and > dxy > at high energy (the dz2 and dxz+dyz are as expected). > Also the manual shows the ordering as "d-z2, d-x2y2, d-xy, (d-xz,d- > yz)" > so I believe the ordering of the components as written in the > case.qtl > field is wrong. > BTW this is with the 16 version. > > Best regards > Pavel > > > _______________________________________________ > 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.th > eochem.tuwien.ac.at/index.html > > > -- > ------------------------------------------------------------------- > ------- > 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 WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > ------------------------------------------------------------------- > ------- > _______________________________________________ > 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.th > eochem.tuwien.ac.at/index.html > ################################# > Jian-Xin Zhu, Ph.D > Theoretical Division, MS B262 > Los Alamos National Laboratory > Los Alamos, New Mexico 87545 > Phone: (505) 667 2363 (T-4); > (505) 667 6602 (CINT) > Fax: (505) 665 4063 > Email (main): jxzhu.at.lanl.gov > Email (backup): physjxzhu.at.gmail.com > URL: http://cint.lanl.gov > ################################# _______________________________________________ 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