[Wien] EFG Tensors in Wien

[Travis Sefzik]

I have looked at SRC_lapw0/efg.f code and learned much.  I now see  
that the first column at top is angular momentum spherical  
coordinates (for V(LM), as Dr. Cottenier reports), in the middle we  
have "local rotation matrix" and diagonalized tensor and finally on  
the bottom are the eigenvectors (as discussed in the Jalali-Blaha  
emails).



What I still don't understand is:


(A) What type of transformation is used to go from the spherical  
representation to the middle-left tensor.

I do understand that the following takes us from spherical to the  
tensor:

V22-V20/SqRt(3)    V22M                            V21
V22M                        -V22-V20/SqRt(3)        V21M
V21                            V21M                            2*V20/ 
SqRt(3)

I don't quite see where this came from, nor do I see what space this  
will transform into (it isn't second rank irreducible tensor  
representation, is it?).

(B) There is a second column after the spherical representation, the  
"SRF" column.  I don't quite understand what this is (also, what does  
SRF stand for?).



Thanks,
Travis




On Aug 26, 2005, at 12:49 PM, Travis Sefzik wrote:

> When the EFG is reported, exactly what frame is this in (ie,  
> cartesian, crystal??).
>
> Below is the out put from one of my calculations:
>
> ---------------------------------------------------------------------- 
> ---------------------
>        ATOMNUMBER= 11 O          VCOUL-ZERO = -0.10629E+01
> :EFG011:                        EFG         =   -14.63386    
> *10**21  V / m**2
>                                V20  TOT/SRF=     8.89696     0.90340
>                                V22  TOT/SRF=     1.89610     0.13598
>                                V22M TOT/SRF=     5.83815     1.15771
>                                V21  TOT/SRF=    -3.09047     0.13162
>                                V21M TOT/SRF=     8.94946     1.47498
>
>              -3.24056    5.83815   -3.09047        0.54444     
> 0.00000    0.00000
>               5.83815   -7.03277    8.94946        0.00000   
> -14.63386    0.00000
>              -3.09047    8.94946   10.27332        0.00000     
> 0.00000   14.08942
>
>          MAIN DIRECTIONS OF THE EFG   1.0000 -0.6311 -0.0392
>                                                                        
>     0.5491  1.0000  0.4129
>                                                                        
>    -0.1874 -0.4376  1.0000
> ---------------------------------------------------------------------- 
> -------------------------
>
>
> Can anybody confirm that:
>
> The first block (at the top) is the EFG in spherical coordinates  
> (what is the second column?),
>
> Middle block (matrix on the left) is a symmetric cartesian tensor,
> Middle block (matrix on right) is a diagonalized cartesian tensor,
>
> The bottom matrix (main directions) I don't quite understand (and  
> was hoping that somebody could clarify exactly what this was for me).
>
>
>
>
> I ask this as I am trying to describe the EFG in cartesian space  
> and am unsure if I need to transform the EFG from crystal to  
> Cartesian space.
>
>
> Thanks,
>
> -Travis
>
>
>
> ---
> Travis Sefzik
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>

---
Travis Sefzik
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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