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<div class="moz-cite-prefix">1) In which coordinate system are
SPI005 and ORB005 given?<br>
<br>
In Appendix C (<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a>) of "New
notes about Hyperfinefield calculations (ps)", it mentions that
the subroutine <i>couplx</i> (of lapwdm) now calculates matrices
of all components of spin and orbital momentum in the "crystal
coordinate system (sx,sy,sz,lx,ly,lz)". Therefore, <b>I believe
the x, y, and z values of SPIxxx and ORBxxx are also in the
crystal coordinate system (CCS), while the M values ("PROJECTION
ON M" values) are parallel to the magnetization. </b> <br>
<br>
If your good with reading fortan, you can look into the code. I
don't full understand what is going on in the code, but I believe
the "direction to M" (in your case: 1 1 -1) specified in case.inso
is read in SRC_lapwdm/lapwdm.f. Then, the angles theta and phi
between the "direction to M" and CCS are calculated in
SRC_lapwdm/angle.f. Next, the x, y, and z values of SPIxxx and
ORBxxx are calculated in the CCS. The x, y, and z values are
written to case.outputdm(up/dn) and case.scfdm(up/dn), while a
Cartesian to spherical equation [r =
sin(theta)*(cos(phi)*x+sin(phi)y)+cos(theta)*z] is used to
calculate the radius (M) using the x, y, and z, theta, and phi
values before writing to the same output files as performed by
SRC_lapwdm/output.f. <br>
<br>
2) Why for the first iteration MMI005 is not even roughly equal to
SPI005 + ORB005?<br>
<br>
SPIxxx is the spin moment calculated from selected electrons only
(usually d or f).<br>
<br>
MMIxxx is the sum from all electrons (s, p, d and f states) inside
the atomic sphere xxx.<br>
<br>
ORBxxx is the orbital magnetic moment.<br>
<br>
So<b> MMIxxx = SPIxxx + ORBxxx is not necessarily true.</b><br>
<br>
See the reference links below for more information:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015296.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015296.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-April/010820.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-April/010820.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html</a><br>
<br>
On 6/28/2012 9:18 AM, Kateryna Foyevtsova wrote:<br>
</div>
<blockquote cite="mid:4FEC75D7.1060102@th.physik.uni-frankfurt.de"
type="cite">
<pre wrap="">Dear Wien2k developers,
I use wien2k version 11.1 to run spin-polarized GGA+U calculations with
SO coupling for a molibdenum oxide.
The symmetry of the system is the following
blebleble s-o calc. M|| 1.00 1.00 -1.00
P 15 2 P-
RELA
13.669712 13.669712 13.669712 60.000000 60.000000 60.000000
As you see, I set magnetization axis to 1 1 -1, which should be in terms
of (non-orthogonal) lattice vectors.
With the help of xcrysden and case.outsymso, I can deduce that this
direction corresponds to the 0.577350, 0.816497, 0 direction in terms of
the cartesian global coordinate system.
When I converge the electron density with (without using any previously
converged non-relativistic calculation)
runsp_lapw -p -orb -so -dm
I get the following data for the first and the last iteration on one of
the Mo atoms:
1. iteration:
:SPI005: SPIN MOMENT: 0.46560 0.80642 -0.53749 PROJECTION ON M
1.07518
:ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M
-0.06454
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.86180
last iteration (converged solution):
:SPI005: SPIN MOMENT: 0.61653 1.06239 -0.70860 PROJECTION ON M
1.41804
:ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M
-0.06454
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.43149
Now, I am struggling to understand two things:
1) In which coordinate system are SPI005 and ORB005 given?
If they were given in the global cartesian coordinate system, they would
be parallel to 0.577350, 0.816497, 0, but they are not.
2) Why for the first iteration MMI005 is not even roughly equal to
SPI005 + ORB005?
Thank you very much!
Kateryna Foyevtsova
P.S. When I perform relativistic calculations starting with a
preconverged electron density of the non-relativistic solution I get the
same final result.
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</pre>
</blockquote>
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