<div dir="ltr">Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).<div>With meu = <span style="font-size:12.8000001907349px">58 x 10^-6 eV / T and B =</span> 8T, Magnetic Energy added to my system = 0.000232 eV</div><div><br></div><div><br></div><div>And What I found from ground state energies of my system before B application (<span style="font-size:12.8000001907349px">-89574.89353469 Ry</span>) 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.</div><div>I am sorry it seems I am total wrong in replying your answer. Please correct me.</div><div><br></div><div>Many thanks </div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">As Gavin told you, one does not add a magnetic field but a magnetic energy to the up and down parts of the potential.<br>
I just wanted to know whether you thought about the added energy in comparison to the magnetic energy of your system.<br>
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.<br>
<br>
Note that the symmetry reduction by the magnetic field is not accounted for when you do not use an SO calculation.<br>
<span class=""><br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Muhammad Sajjad [<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>]<br>
</span>Gesendet: Donnerstag, 10. September 2015 09:34<br>
<span class="">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] EFG dependence on magnetic field<br>
<br>
</span><span class="">Dear Fecher<br>
Sorry I can not understand about which energy your are asking about. My intention was to see how B effects on EFG.<br>
<br>
By the way<br>
<br>
Without B_ext<br>
TOTAL ENERGY IN Ry = -89574.89353469<br>
<br>
with B_ext<br>
TOTAL ENERGY IN Ry = -89574.89351208<br>
<br>
</span><span class="">On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>>> wrote:<br>
Did you check how much the energy is changed if you apply an external field of 8 T<br>
the Bohr magneton is approximately 58 x 10^-6 eV / T<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
</span>Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>>] im Auftrag von Muhammad Sajjad [<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a><mailto:<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>>]<br>
<span class="">Gesendet: Montag, 7. September 2015 09:55<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] EFG dependence on magnetic field<br>
<br>
Dear Gavin<br>
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>
<br>
<br>
================== case.inorb =====================<br>
3 2 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 2 iatom nlorb, lorb<br>
<br>
2 1 2 iatom nlorb, lorb<br>
<br>
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>
<br>
2 1 2 dtto for 2nd atom, repeat NATOM times<br>
<br>
0 0 r-index, (l,s)index ==============================================<br>
<br>
</span><span class="">On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>>> wrote:<br>
<br>
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>
<br>
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" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf</a> (section "4.1 LAPW0 package" on page 6)].<br>
<br>
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>
<br>
For example,<br>
<br>
y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ <a href="https://en.wikipedia.org/wiki/Trigonometry" rel="noreferrer" target="_blank">https://en.wikipedia.org/wiki/Trigonometry</a> ]<br>
<br>
Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to:<br>
<br>
1 0.62487 0<br>
<br>
Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave:<br>
<br>
username@computername:~/wiendata/case$ octave<br>
octave:1> a=[1 0 0]<br>
a =<br>
1 0 0<br>
octave:2> b=[1 0.62487 0]<br>
b =<br>
1.00000 0.62487 0.00000<br>
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))<br>
angle_rad = 0.55851<br>
octave:4> angle_deg=angle_rad*180/pi<br>
angle_deg = 32.000<br>
<br>
This gives an angle of 32 degrees with respect to the (100) axis.<br>
<br>
Reference: <a href="http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925" rel="noreferrer" target="_blank">http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925</a><br>
<br>
</span>[<a href="mailto:cid%3Apart1.02070908.02000808@crimson.ua.edu">cid:part1.02070908.02000808@crimson.ua.edu</a><mailto:<a href="mailto:cid%253Apart1.02070908.02000808@crimson.ua.edu">cid%3Apart1.02070908.02000808@crimson.ua.edu</a>>]<br>
<br>
<br>
<br>
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KAUST, KSA.<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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