[Wien] The orientation of EFG tensor ?

Wed Nov 9 19:11:58 CET 2005

They do correspond to Vxx, Vyy, Vzz but not in any particular order -  
the standard convention is the eigenvector that gives the eigenvalue  
with the largest magnitude  is Vzz, next is Vyy, and smallest  
magnitude corresponds to Vxx (ie, |Vzz| > |Vyy| > |Vxx| ).  See  
Hansen's paper in J. Chem. Phys. A 109 (2005) p 1989-1997.

-t

On Nov 9, 2005, at 12:31 PM, Jianfeng Zhu wrote:

> Thanks for replying.
>
> I checked the "MAIN DIRECTION OF THE EFG" and found that: if you  
> put these three column vectors into the crystal frame, they are  
> perpendicular to each other. So are these three vectors the  
> orientation of Vxx, Vyy and Vzz, relative to the crystal frame?
>
> Jianfeng
>
>
>
> ----- Original Message -----
> From: Ravindran Ponniah
> Date: Wednesday, November 9, 2005 8:22 am
> Subject: Re: [Wien] The orientation of EFG tensor ?
>
> >
> > Hello developers,
> >
> > I think common users will be always interested on all
> > quatities in
> > the crystal frame rather than the local atomic coordinate frame.
> > So, it
> > will be very helpful for the users if wien will print all of
> > them also in
> > the crystal frame.
> >
> > Best regards
> > Ravi
> >
> >
> > On Wed, 9 Nov 2005, georg at chem.au.dk wrote:
> >
> > > Quoting Travis Sefzik :
> > >
> > >> Jianfeng,
> > >>
> > >> The very top (V20, V22, etc) is the EFG in angular momentum
> > notation.>>
> > >> in the center is the EFG in crystal frame (see
> > SRC_lapw1/efg.f for
> > >> conversion from ang. mom. to this), to the right of it the
> > >> diagonalized EFG in crystal frame.
> > > Just a short comment. It is in the local atomic coordinate
> > frame. If the local
> > > rotation matrix (in the struct file) is unity this is the same
> > as the crystal
> > > frame. Otherwise it must be rotated.
> > >
> > > Best wishes
> > > Georg
> > >
> > >>
> > >> main directions are the unnormalized Eigenvectors, written as
> > column>> vectors.
> > >>
> > >>
> > >> you may want to check out schwarz, et al, in phys rev B - vol  
> 42(4)
> > >> p. 2051
> > >>
> > >> -travis
> > >>
> > >>
> > >>
> > >>
> > >>
> > >> On Nov 7, 2005, at 10:10 AM, Jianfeng Zhu wrote:
> > >>
> > >>> Thanks for replying.
> > >>> The following is the out put for one Zr atom.
> > >>>
> > >>> :EFG001: EFG = 2.37181
> > >>> *10**21 V / m**2
> > >>> V20 TOT/SRF= 0.45866
> > 0.00128>>> V22 TOT/SRF=
> > 0.61235 -0.00650
> > >>> V22M TOT/SRF= -0.25693 -
> > 0.01718>>> V21 TOT/SRF= -
> > 1.84215 0.00327
> > >>> V21M TOT/SRF= -0.96403 -
> > 0.00723>>>
> > >>> 0.34754 -0.25693 -1.84215 2.37181
> > >>> 0.00000 0.00000
> > >>>
> > >>> -0.25693 -0.87715 -0.96403 0.00000
> > >>> -2.05487 0.00000
> > >>>
> > >>> -1.84215 -0.96403 0.52961 0.00000
> > >>> 0.00000 -0.31694
> > >>> MAIN DIRECTIONS OF THE EFG -0.8812 0.8666 -0.7041
> > >>>
> > >>> -0.2270 1.0000
> > >>> 1.0000
> > >>>
> > >>> 1.0000 0.9907
> > >>> -0.3935
> > >>> :ANG001: ANGLE WITH OLD X-AXIS = 128.3
> > >>>
> > >>> :ETA001: ASYMM. ETA = 0.73274
> > >>>
> > >>>
> > >>> Do you mean from the "MAIN DIRECTIONS OF THE EFG" to get the
> > >>> orientation? But
> > >>> how? Sorry for these silly questions. I really don't know much
> > >>> about wien2k.
> > >>>
> > >>> Jianfeng
> > >>>
> > >>>
> > >>> ----- Original Message -----
> > >>> From: Peter Blaha
> > >>> Date: Monday, November 7, 2005 9:52 am
> > >>> Subject: Re: [Wien] The orientation of EFG tensor ?
> > >>>
> > >>>> Look into the scf file. There is the full tensor, the
> > diagonalized>>>> one as
> > >>>> well as the eigenvectors, which give you the direction.
> > >>>>
> > >>>>> After I got the values of EFG tensors, how can I get the
> > >>>> orientation of V11,
> > >>>>> V22, and V33? In other words, what's the orientation of these
> > >>>> tensors with the
> > >>>>> crystal structure? Thanks a lot.
> > >>>>>
> > >>>>> Jianfeng Zhu
> > >>>>> _______________________________________________
> > >>>>> Wien mailing list
> > >>>>> Wien at zeus.theochem.tuwien.ac.at
> > >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >>>>>
> > >>>>
> > >>>>
> > >>>> 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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> > >>
> > >> ---
> > >> Travis Sefzik
> > >> Grandinetti Group
> > >> Chemistry Department
> > >> The Ohio State University
> > >> 100 W. 18th Ave.
> > >> Columbus, OH 43210
> > >>
> > >> phone: (614) 292-8064
> > >> fax: (614) 292-0559
> > >> email: tsefzik at chemistry.ohio-state.edu
> > >> home: www.chemistry.ohio-state.edu/~tsefzik
> > >>
> > >> _______________________________________________
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> > >>
> > >
> > >
> > > --
> > > Georg Madsen
> > > Department of Chemistry
> > > Aarhus University
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>
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---
Travis Sefzik
Grandinetti Group
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
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