[Wien] Local Rotation Problems

[Peter Blaha]

I don't know what you are doing wrong.

There is "no difference" between a spin-polarized and non-spin-polarized calculation, except
that the effort doubles (you have to do it for spin-up and dn separately and independently!!!)
and the normalization changes from 2 to 1.

Did you mix spin-polarized and non-spinpolarized calculations in ONE directory ???

Are you sure you ran   x lapw2 -up -qtl  ???  It looks as if you ran   x lapw2 -qtl
which gived the different normalization.

Anyway, I'd try the qtl program for this purpose.


Xueli Wang schrieb:
> Dear Dear Wien2k users and dear Prof. Blaha,
> 
> I have tried to rotation x,y by 45 degree around the z axis for a transition metal ion in an octahedron according
> to your direction in previous discussion:
> 1. NSYM=1 with identity in the first operation;
> 2. x kgen with full k-mesh;
> 3. x lapw1 -up/dn;
> 4. change Local Rotation Martrix;
> 5. x lapw2 -qtl -up/dn.
> 
> It is okey for every none spin polarized calculation or MMTOT=0, but problem happened as we execute the
> sp calculation and even more problem for the none-zero MMTOT:
> 1. It can only be succeed without parallel calculation, such as we could use!
>   x lapw1 -up/dn, x lapw2 -qtl -up/dn,
> but not x lapw1 -up/dn -p, x lapw2 -qtl -up/dn -p;
> 2. As we check the QTL results after rotation in sp calculation, we found that the quantities is about 2 times of
> the "right" value;
> 3. We think that the local rotation can not change the charge density of the compound, so the x,y rotated by
> 45 degree will show an EXCHANGE in QTL between orbital dXY and dX2Y2, dZ2 should keep the SAME !
>  value
> as before, and the charge density will projected to the new orbital direction of dXZ, dYZ. The results of MMTOT=0
> coincide with what we analysis, but not for none-zero MMTOT.
> I tried the same rotation in TiO2 for different MMTOT,
> it shows the same problem. How could we explain this calculation? Is there any error in our rotation?
> 
> Below is the QTL results for Ti atom in TiO2 before and after rotation in the two condition of MMTOT=0 and MMTOT=2,
> the old local rotation matrix is 
> LOCAL ROT MATRIX:  0.7071068 0.7071068 0.0000000
>                             -0.7071068 0.7071068 0.0000000
>        !
>                        0.0000000 0.0000000 1.0000000
> and the new one
>  is 
> LOCAL ROT MATRIX:  1.0000000 0.0000000 0.0000000
>                              0.0000000 1.0000000 0.0000000
>                              0.0000000 0.0000000 1.0000000
> 
> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> MMTOT=0
> Before
> QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9941 0.9980 0.1061 0.1543 0.0958 0.2028 0.0915
> QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9941 0.9980 0.1061 0.1543 0.0958 0.2028 0.0915
> After
> QTL001: 2.0813 5.9727 1.3008 0.0465 1.9883 1.9883 1.9961 0.2122 0.1916 0.3085 0.2943 0.2943
> Q!
>  TL001: 1.0407 2.9864 0.6504 0.0233 0.9942 0.9942 0.9981 0.1061 0.0958 0.1543 0.1472 0.1472
> 
> MMTOT=2
> Before
> QTL001: 1.0394 2.9814 0.9011 0.0232 0.9924 0.9924 0.9966 0.1547 0.1968 0.2326 0.1751 0.1418
> QTL001: 1.0380 2.9787 0.5225 0.0209 0.9909 0.9915 0.9964 0.0889 0.1270 0.0650 0.1733 0.0685
> After
> QTL001: 2.0768 5.9613 1.0590 0.0459 1.9842 1.9842 1.9928 0.1834 0.1348 0.2586 0.2411 0.2411
> QTL001: 1.0383 2.9812 0.5307 0.0234 0.9923 0.9923 0.9967 0.0900 0.0683 0.1274 0.1225 0.1225
> 
> Thank you in advance,
> Xueli Wang
> 
> 
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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