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 <fec...@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-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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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