[Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm
files are ok now for B-ext applied at 32 degree angle with x-axis?

================== case.inorb =====================
  3  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                       iatom nlorb, lorb

  2 1 2                       iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction
============================================== ================== case.indm
===================== -9. Emin cutoff energy 2 number of atoms for which
density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1

 2  1  2      dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==============================================


On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>
> 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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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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