[Wien] The orientation of EFG tensor ?

[Jianfeng Zhu]

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
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