[Wien] EFG dependence on magnetic field

Muhammad Sajjad sajjadpu at gmail.com
Thu Sep 10 15:47:59 CEST 2015


Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).
With meu = 58 x 10^-6 eV / T       and B = 8T,   Magnetic Energy added to
my system = 0.000232 eV


And What I found from ground state energies of my system before B
application (-89574.89353469 Ry) and after B application  (-89574.89351208
Ry). Their difference E_before - E_after gives −0.000307496 eV. It means
supposed energy to be added to my system was 0.000232 eV but computational
value is −0.000307496 eV.
I am sorry it seems I am total wrong in replying your answer. Please
correct me.

Many thanks


On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> As Gavin told you, one does not add a magnetic field but a magnetic energy
> to the up and down parts of the potential.
> I just wanted to know whether you thought about the added energy in
> comparison to the magnetic energy of your system.
> For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I
> guess the energy added by a field of 8 T will not change the result of a
> calculation.
>
> Note that the symmetry reduction by the magnetic field is not accounted
> for when you do not use an SO calculation.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajjadpu at gmail.com]
> Gesendet: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Fecher
> Sorry I can not understand about which energy your are asking about. My
> intention was to see how B effects on EFG.
>
> By the way
>
> Without B_ext
> TOTAL ENERGY IN Ry =       -89574.89353469
>
>  with B_ext
> TOTAL ENERGY IN Ry =       -89574.89351208
>
> On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de>> wrote:
> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at> [
> wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [
> sajjadpu at gmail.com<mailto:sajjadpu at gmail.com>]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> 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<mailto:
> gsabo at crimson.ua.edu><mailto:gsabo at crimson.ua.edu<mailto:
> 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
>
> [cid:part1.02070908.02000808 at crimson.ua.edu<mailto:
> cid%3Apart1.02070908.02000808 at crimson.ua.edu>]
>
>
>
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>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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> Wien mailing list
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>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
> _______________________________________________
> Wien mailing list
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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