<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px"><div id="yui_3_16_0_1_1441796527123_8614"><span id="yui_3_16_0_1_1441796527123_8644">please send to me the linke of download wien2k</span></div><br> <div id="yui_3_16_0_1_1441796527123_8654" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 14px;"> <div id="yui_3_16_0_1_1441796527123_8653" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1441796527123_8652" dir="ltr"> <hr size="1"> <font id="yui_3_16_0_1_1441796527123_8651" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> "Fecher, Gerhard" <fecher@uni-mainz.de><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, 9 September 2015, 14:44:02<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] EFG dependence on magnetic field<br> </font> </div> <div id="yui_3_16_0_1_1441796527123_8655" class="y_msg_container"><br><div dir="ltr">Did you check how much the energy is changed if you apply an external field of 8 T<br></div><div id="yui_3_16_0_1_1441796527123_8656" dir="ltr">the Bohr magneton is approximately 58 x 10^-6 eV / T<br></div><div dir="ltr"><br></div><div id="yui_3_16_0_1_1441796527123_8657" dir="ltr">Ciao<br></div><div id="yui_3_16_0_1_1441796527123_8658" dir="ltr">Gerhard<br></div><div dir="ltr"><br></div><div id="yui_3_16_0_1_1441796527123_8659" dir="ltr">DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br></div><div id="yui_3_16_0_1_1441796527123_8660" dir="ltr">"I think the problem, to be quite honest with you,<br></div><div id="yui_3_16_0_1_1441796527123_8661" dir="ltr">is that you have never actually known what the question is."<br></div><div dir="ltr"><br></div><div dir="ltr">====================================<br></div><div dir="ltr">Dr. Gerhard H. Fecher<br></div><div dir="ltr">Institut of Inorganic and Analytical Chemistry<br></div><div dir="ltr">Johannes Gutenberg - University<br></div><div dir="ltr">55099 Mainz<br></div><div dir="ltr">and<br></div><div dir="ltr">Max Planck Institute for Chemical Physics of Solids<br></div><div dir="ltr">01187 Dresden<br></div><div dir="ltr">________________________________________<br></div><div dir="ltr">Von: <a ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Muhammad Sajjad [<a ymailto="mailto:sajjadpu@gmail.com" href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>]<br></div><div dir="ltr">Gesendet: Montag, 7. September 2015 09:55<br></div><div dir="ltr">An: A Mailing list for WIEN2k users<br></div><div dir="ltr">Betreff: Re: [Wien] EFG dependence on magnetic field<br></div><div dir="ltr"><br></div><div dir="ltr">Dear Gavin<br></div><div dir="ltr">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?<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">================== case.inorb =====================<br></div><div dir="ltr"> 3 2 0 nmod, natorb, ipr<br></div><div dir="ltr">PRATT 1.0 BROYD/PRATT, mixing<br></div><div dir="ltr"> 1 1 2 iatom nlorb, lorb<br></div><div dir="ltr"><br></div><div dir="ltr"> 2 1 2 iatom nlorb, lorb<br></div><div dir="ltr"><br></div><div dir="ltr">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<br></div><div dir="ltr"><br></div><div dir="ltr"> 2 1 2 dtto for 2nd atom, repeat NATOM times<br></div><div dir="ltr"><br></div><div dir="ltr">0 0 r-index, (l,s)index ==============================================<br></div><div dir="ltr"><br></div><div dir="ltr">On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <<a ymailto="mailto:gsabo@crimson.ua.edu" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><mailto:<a ymailto="mailto:gsabo@crimson.ua.edu" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>> wrote:<br></div><div dir="ltr"><br></div><div dir="ltr">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 ?<br></div><div dir="ltr"><br></div><div dir="ltr">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 [ <a href="http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf </a>(section "4.1 LAPW0 package" on page 6)].<br></div><div dir="ltr"><br></div><div dir="ltr">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.<br></div><div dir="ltr"><br></div><div dir="ltr">For example,<br></div><div dir="ltr"><br></div><div dir="ltr">y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ <a href="https://en.wikipedia.org/wiki/Trigonometry" target="_blank">https://en.wikipedia.org/wiki/Trigonometry </a>]<br></div><div dir="ltr"><br></div><div dir="ltr">Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to:<br></div><div dir="ltr"><br></div><div dir="ltr">1 0.62487 0<br></div><div dir="ltr"><br></div><div dir="ltr">Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave:<br></div><div dir="ltr"><br></div><div dir="ltr"><a ymailto="mailto:username@computername" href="mailto:username@computername">username@computername</a>:~/wiendata/case$ octave<br></div><div dir="ltr">octave:1> a=[1 0 0]<br></div><div dir="ltr">a =<br></div><div dir="ltr"> 1 0 0<br></div><div dir="ltr">octave:2> b=[1 0.62487 0]<br></div><div dir="ltr">b =<br></div><div dir="ltr"> 1.00000 0.62487 0.00000<br></div><div dir="ltr">octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))<br></div><div dir="ltr">angle_rad = 0.55851<br></div><div dir="ltr">octave:4> angle_deg=angle_rad*180/pi<br></div><div dir="ltr">angle_deg = 32.000<br></div><div dir="ltr"><br></div><div dir="ltr">This gives an angle of 32 degrees with respect to the (100) axis.<br></div><div dir="ltr"><br></div><div dir="ltr">Reference: <a href="http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925" target="_blank">http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925</a><br></div><div dir="ltr"><br></div><div dir="ltr">[cid:<a ymailto="mailto:part1.02070908.02000808@crimson.ua.edu" href="mailto:part1.02070908.02000808@crimson.ua.edu">part1.02070908.02000808@crimson.ua.edu</a>]<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Wien mailing list<br></div><div dir="ltr"><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br></div><div dir="ltr"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div><div dir="ltr">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">--<br></div><div dir="ltr">Kind Regards<br></div><div dir="ltr">Muhammad Sajjad<br></div><div dir="ltr">Post Doctoral Fellow<br></div><div dir="ltr">KAUST, KSA.</div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></body></html>