<div dir="ltr"><p class="">Dears Prof. Blaha and Martin Pieper<span style="font-size:10pt;line-height:107%;font-family:Arial,sans-serif"></span></p>
<p class=""><span style="font-size:10pt;line-height:107%;font-family:Arial,sans-serif">Thanks for your reply</span></p>
<p class=""><span style="font-size:10pt;line-height:107%;font-family:Arial,sans-serif">I use the unit cell for my
calculations. Is this similar to the electric field?</span></p>
<p class=""><span style="font-size:10pt;line-height:107%;font-family:Arial,sans-serif">When I grep the MMTOT see
that it changes. But I want to see the electronic structure changes.</span></p>
<p class=""><span style="font-size:10pt;line-height:107%;font-family:Arial,sans-serif">When I use this method for
other cases in both FM and AFM phases that according to the experimental results
their Fermi surfaces and DOS’s must be changed in the presence of the magnetic
field I don’t see any change.</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">Thanking you</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">M. Yazdani</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">Majid Yazdani Kachoei,</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">Department of Physics,
Faculty of Science,</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">University of Isfahan
(UI), Hezar Gerib Avenue,</span></p>
<p class="" style="margin-bottom:10pt"><span style="font-size:10pt;font-family:Arial,sans-serif">81744 Isfahan, Iran</span><span style="font-size:10pt">.</span><span style="font-size:10pt;font-family:Arial,sans-serif"></span></p>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">And: did you use a supercell ???<br>
<br>
The field is of zig-zag shape to have periodic boundary conditions.<div class="HOEnZb"><div class="h5"><br>
<br>
On 07/10/2013 05:06 PM, pieper wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Majid Yazdani,<br>
<br>
since you indicate that you are looking for effects of the magnetic<br>
field in the DOS, or maybe in a spaghetti band structure plot, my guess<br>
is that you are looking in the wrong place. The energy differences are<br>
VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T<br>
field in Ry units). Do you see an effect in, say, the local Ce-moment?<br>
(grep :MMI *.scf)<br>
<br>
Best regards<br>
<br>
Martin Pieper<br>
<br>
<br>
<br>
Am 10.07.2013 15:54, schrieb majid yazdani:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear WIEN2k authors and users<br>
<br>
I’m trying to calculate the effect of the external magnetic filed on<br>
the electronic structure of my case.<br>
<br>
I follow section 7.2 of the users guide and apply the 60 T external<br>
magnetic field on the gamma-Ce as test with these input files for the<br>
orb program:<br>
<br>
[yazdani@cm4 test2]$ cat test2.inorb<br>
<br>
3 1 0 nmod, natorb, ipr<br>
<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
<br>
1 1 3 iatom nlorb, lorb<br>
<br>
60.<br>
<br>
0. 0. 1.<br>
<br>
[yazdani@cm4 test2]$<br>
<br>
[yazdani@cm4 test2]$ cat test2.indm<br>
<br>
-9. Emin cutoff energy<br>
<br>
1 number of atoms for which density matrix is<br>
calculated<br>
<br>
1 1 3 index of 1st atom, number of L's, L1<br>
<br>
0 0 r-index, (l,s)index<br>
<br>
[yazdani@cm4 test2]$<br>
<br>
And the section of the log:<br>
<br>
(runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001<br>
<br>
Mon Jan 2 05:14:02 IRST 2006> (x) lapw0 -p<br>
<br>
Mon Jan 2 05:14:06 IRST 2006> (x) lapw1 -up -p -orb<br>
<br>
Mon Jan 2 05:14:08 IRST 2006> (x) lapw1 -dn -p -orb<br>
<br>
Mon Jan 2 05:14:09 IRST 2006> (x) lapw2 -up -p<br>
<br>
Mon Jan 2 05:14:10 IRST 2006> (x) lapw2 -dn -p<br>
<br>
Mon Jan 2 05:14:11 IRST 2006> (x) lapwdm -up -p<br>
<br>
Mon Jan 2 05:14:11 IRST 2006> (x) lapwdm -dn -p<br>
<br>
Mon Jan 2 05:14:12 IRST 2006> (x) lcore -up<br>
<br>
Mon Jan 2 05:14:12 IRST 2006> (x) lcore -dn<br>
<br>
Mon Jan 2 05:14:12 IRST 2006> (x) mixer -orb<br>
<br>
[yazdani@cm4 test2]$<br>
<br>
output files of the orb are:<br>
<br>
[yazdani@cm4 test2]$ cat test2.outputorbup<br>
<br>
Calculation of orbital potential for spin block: up<br>
<br>
Type of potential: Interaction with Bext<br>
<br>
Vorb applied to atom 1 orbit. numbers 3<br>
<br>
end of OP input<br>
<br>
Bext= 60.00000 T; muB*Bext= 0.25526E-03 Ry<br>
<br>
STRUCT file read<br>
<br>
<br>
<br>
Bext in global crystal system 0.00000 0.00000 1.00000<br>
<br>
angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg<br>
<br>
<br>
<br>
natom 1<br>
<br>
No old potential found<br>
<br>
<br>
<br>
Bext in local orthogonal system 0.00000 0.00000 1.00000<br>
<br>
angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg<br>
<br>
<br>
<br>
<br>
<br>
Atom 1 spin up potential real part (Ry)<br>
<br>
:VORBr 1_ 1 M= -3 0.00077 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_ 1 M= -2 0.00000 0.00051 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_ 1 M= -1 0.00000 0.00000 0.00026 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000<br>
-0.00026 0.00000 0.00000<br>
<br>
:VORBr 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 -0.00051 0.00000<br>
<br>
:VORBr 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 -0.00077<br>
<br>
<br>
<br>
Potential imaginary part (Ry)<br>
<br>
:VORBi 1_ 1 M= -3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
[yazdani@cm4 test2]$<br>
<br>
[yazdani@cm4 test2]$ cat test2.outputorbdn<br>
<br>
Calculation of orbital potential for spin block: down<br>
<br>
Type of potential: Interaction with Bext<br>
<br>
Vorb applied to atom 1 orbit. numbers 3<br>
<br>
end of OP input<br>
<br>
Bext= 60.00000 T; muB*Bext= 0.25526E-03 Ry<br>
<br>
STRUCT file read<br>
<br>
<br>
<br>
Bext in global crystal system 0.00000 0.00000 1.00000<br>
<br>
angles in global orthogonal system (M,z)= 0.000 (M,x)= 0.000 deg<br>
<br>
<br>
<br>
natom 1<br>
<br>
No old potential found<br>
<br>
<br>
<br>
Bext in local orthogonal system 0.00000 0.00000 1.00000<br>
<br>
angle (M,zloc)= 0.000 angle (M,xloc)= 0.000 deg<br>
<br>
<br>
<br>
<br>
<br>
Atom 1 spin down potential real part (Ry)<br>
<br>
:VORBr 1_-1 M= -3 0.00077 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_-1 M= -2 0.00000 0.00051 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_-1 M= -1 0.00000 0.00000 0.00026 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_-1 M= 0 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBr 1_-1 M= 1 0.00000 0.00000 0.00000 0.00000<br>
-0.00026 0.00000 0.00000<br>
<br>
:VORBr 1_-1 M= 2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 -0.00051 0.00000<br>
<br>
:VORBr 1_-1 M= 3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 -0.00077<br>
<br>
<br>
<br>
Potential imaginary part (Ry)<br>
<br>
:VORBi 1_-1 M= -3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= -2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= -1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= 0 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= 1 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= 2 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
:VORBi 1_-1 M= 3 0.00000 0.00000 0.00000 0.00000<br>
0.00000 0.00000 0.00000<br>
<br>
[yazdani@cm4 test2]$<br>
<br>
But I see no difference between the results in the absence and<br>
presence of the magnetic filed.<br>
<br>
What is the problem?<br>
<br>
Thanking you<br>
<br>
M. Yazdani<br>
<br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_<u></u>/_/_/_/_/_/_/_/_/_/_/<br>
<br>
Majid Yazdani Kachoei,<br>
<br>
Department of Physics, Faculty of Science,<br>
<br>
University of Isfahan (UI), Hezar Gerib Avenue,<br>
<br>
81744 Isfahan, Iran.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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</blockquote>
<br></div></div><span class="HOEnZb"><font color="#888888">
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------</font></span><div class="HOEnZb"><div class="h5"><br>
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