[Wien] The orientation of EFG tensor ?

[georg at chem.au.dk]

Quoting Travis Sefzik <tsefzik at chemistry.ohio-state.edu>:

> 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 <pblaha at theochem.tuwien.ac.at>
> > 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
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm.html