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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@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 <fec...@uni-mainz.de<mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at> [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto:sajja...@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 <gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu<mailto: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 [cid:part1.02070908.02000808@crimson.ua.edu<mailto:cid%3apart1.02070908.02000...@crimson.ua.edu>] _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: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. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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. _______________________________________________ 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
