[Wien] Direction of EFG

Lyudmila Dobysheva lyu at otf.pti.udm.ru
Thu Jul 6 12:49:50 CEST 2006


Dear WIEN-users,

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
------------------------------------------------------------------



More information about the Wien mailing list