[Wien] FW: bad labeling for ISPLIT=-2?

[Pavel Ondračka]

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 at z
> eus.theochem.tuwien.ac.at on behalf of pblaha at 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
> 
> 
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> 
> -- 
> -------------------------------------------------------------------
> -------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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> #################################
> 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
> #################################