[Wien] Local Rotation Problems

[Xueli Wang]

Dear Prof. Blaha,
Thanks for your reply.
I did the spin-polarized and non-spin-polarized calculations with totally independent process
from initialization in different directories, and ran spin-up and dn separately. I  am also sure
that i ran x lapw2 -up -qtl but not x lapw2 -qtl. I did try these for several examples but shows
the similar results.
Best regards,
Xueli Wang

> Date: Thu, 22 Oct 2009 15:04:21 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Local Rotation Problems
> 
> 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
> > QTL001: 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
> --------------------------------------------------------------------------
> 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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