[Wien] Direction of EFG

[Saeid Jalali]

The following link, which seems better to be read in reverse order, is not irrelevant to the following discussion:
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-February/004555.html

Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
  It's along time since this was programmed and most likely the "angle" 
stems from a time where I had only an EFG tensor with xy-crossterm, but no 
xz,yz. Thus the EFG is rotated only within the xy-plane and the 
angle is the angle with the original x-axis.
Anyway, if I remember correctly, 
the "matrix of eigenvectors" should be read column wise (not row wise).



> I am interested in the angles between the hyperfine field and the electric 
> field gradient. According to the code (efg.f in the SRC_lapw0), the matrix 
> denoted in output0 as MAIN DIRECTIONS OF THE EFG gives columns which are the 
> eigen vectors of EFG. But what is ANGLE WITH OLD X-AXIS ?
> In the text of program it is 
> anorm=sqrt(eivec(1,1)**2+eivec(1,2)**2+eivec(1,3)**2)
> winkel=acos(eivec(1,1)/anorm) * 180.d0 / acos(-1.d0)
> So, it looks like the angle between X in the local system of atom and some 
> vector made of first row of the matrix, that is, first components of eigen 
> vectors eivec(1,1), eivec(1,2), eivec(1,3). What is it? Shouldn't it be
> anorm=sqrt(eivec(1,1)**2+eivec(2,1)**2+eivec(3,1)**2)
> Though there is no some special significance in this angle, also; but 
> nevertheless, this is a real angle. Or I misunderstand something?
> 
> Best regards
> Lyudmila Dobysheva 
> ------------------------------------------------------------------
> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
> RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
> ------------------------------------------------------------------
> http://fti.udm.ru/ltt/personals/dobysh.htm
> ------------------------------------------------------------------
> 
> _______________________________________________
> 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/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
 			
---------------------------------
Sneak preview the  all-new Yahoo.com. It's not radically different. Just radically better. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060711/f867d335/attachment.html