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