[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
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