[Wien] Local Rotation Problems
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Oct 28 22:54:32 CET 2009
Please send an example struct file + inst file (+ any non-dafault
inputs) to my private email.
In addition describe exactly the sequence of commands which you issued
and the resulting problem.
Xueli Wang schrieb:
> Dear Prof. Blaha,
> I changed the version from wien0803 into wien0902, and obtained the same
> strange value. I believe
> there is a little bug in qtl. It can be justified from the total d
> electrons variation and the change of
> MMTOT before and after rotation.
> By detailed investigation, i found that the DOS plot shows a good
> consistency with the rotation features,
> where the orbital D-Z2 keeps the same as old one, orbitals D-X2Y2
> and D-XY is exchanged. And i also
> found that the qtl problem comes from the inappropriate fermi energy in
> spin-polarized calculatio! n. Would
> you please suggest me a method to get the right QTL value by the right
> fermi energy?
> Thanks for your attention.
> Best regards,
> Xueli Wang
>
>
>
> ------------------------------------------------------------------------
> From: wxlhust at msn.com
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Thu, 22 Oct 2009 22:47:22 +0800
> Subject: Re: [Wien] Local Rotation Problems
>
> 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 ca! lculation, 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 non e 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 r! otation 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 0.2! 028 0.0915
> > > QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9 941 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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> > > Wien at zeus.theochem.tuwien.ac.at
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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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