[Wien] EFG dependence on magnetic field

[Gavin Abo]

> Many thanks for your guidance. Actually my system has magnetic (2) and 
> non-magnetic (3) species. As B_ext. means we are apply magnetic field 
> on the whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify 
in case.inorb.  The program searches for 
file case.vorbup, if it 
finds 
it, Bext energy is add to Vxc in atomic spheres and in interstitial 
region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf 
(section "4.1 LAPW0 package" on page 6)].

> Secondly could you please clarify to me about "adjusting the 
> "direction of Bext in terms of lattice vectors" line in case.inorb.". 
> Any example please or guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) 
with octave:

username at computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
    1   0   0
octave:2> b=[1 0.62487 0]
b =
    1.00000   0.62487   0.00000
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: 
http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925




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