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: [email protected] [[email protected]] im Auftrag von Muhammad Sajjad [[email protected]] 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 <[email protected]<mailto:[email protected]>> 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@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:[email protected]] _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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