[Wien] EFG dependence on magnetic field

Fecher, Gerhard fecher at uni-mainz.de
Thu Sep 10 13:33:41 CEST 2015 

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

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