<div dir="ltr"><div>Dear Prof. Blaha<br><br></div> It works very well after TEMP broadening is turned on. Thanks for your suggestion.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/10/15 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I guess I never suggested B=10000 T, but anyway, what you should check is if the calculated HFF vary linear with the applied field.<br>
<br>
I could imagine that with such calculations where you should have some "artificial" degeneracy of the 4 Al atoms, the TETRA method makes some small problem. In any case, it looks already fairly similar.<br>
<br>
Have you ever tried TEMP (with a small broadening ??, so that you do not destroy the magnetic shift).<br>
In addition, I suggest to increase the IFFT factor in case.in0 to 4 or 6, so that aliasing problems are reduced.<br>
<br>
Otherwise I would need to check this out myself.<div><div class="h5"><br>
<br>
On 10/15/2013 06:25 PM, Jing-Han Chen wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and other wien2k users:<br>
<br>
(I posted a similar message yesterday, apologies in case this appears as<br>
a repeat; the first message has not appeared on the list, perhaps<br>
reflected due to included images.)<br>
<br>
Regarding tests of the hyperfine fields in aluminum metal, we had<br>
thought about the issue of insufficient k-points, however we thought we<br>
had a handle on this issue. In a 9 T field, a rough calculation shows<br>
that the thin spin-polarized shell at Ef represents about 1/3000 of the<br>
BZ volume for fcc-Al. We ran a script gradually increasing the number of<br>
k-points, with a result (shown in<br>
<a href="http://people.physics.tamu.edu/jhchen/points.png" target="_blank">http://people.physics.tamu.<u></u>edu/jhchen/points.png</a>) that the HFF settles<br>
down within about 20% of the expected value for 10,000 k-points in B=9T,<br>
with fluctuations dying down to the order of 10% and less in the range<br>
30,000 - 80,000 k-points. We also ran a test for linearity in B at a<br>
setting of 10,000 k-points, and the results appeared to be quite linear<br>
up to 100 T (shown in <a href="http://people.physics.tamu.edu/jhchen/field.png" target="_blank">http://people.physics.tamu.<u></u>edu/jhchen/field.png</a>).<br>
<br>
We ran the test treating fcc-Al as simple cubic with 4 sites in order to<br>
be sure we understood how the field is applied in ORB, and expected if<br>
anything better convergence since the expanded cell gives a greater<br>
k-point density. However the results seem strange: with several k-point<br>
settings we found that in general, the HFF approached the expected value<br>
for fcc-Al after a relatively small number of iterations, yet without<br>
quite converging, and finally the HFF values diverged, with one or more<br>
going large and negative. We had not tried as many variations as for fcc<br>
since the results are much slower to obtain converged HFF.<br>
<br>
Following the suggestion of Prof. Blaha after our last posting we tried<br>
increasing to very large field and k-point values, and did finally get<br>
convergence (more than 10 last iterations of HFF is the same) for a<br>
setting of 100000 k-points and 10000 T, yielding 4 reasonably close<br>
positive values as in the following:<br>
<br>
------<br>
:HFF001: 143.345 0.000 0.572<br>
143.917 (KGAUSS)<br>
:HFF002: 143.344 0.000 0.572<br>
143.916 (KGAUSS)<br>
:HFF003: 144.427 0.000 0.583<br>
145.010 (KGAUSS)<br>
:HFF004: 143.344 0.000 0.572<br>
143.916 (KGAUSS)<br>
------<br>
<br>
However we are concerned that the HFF values are still not identical,<br>
whereas at 10,000 T the spin-polarized shell at Ef represents a<br>
significant fraction of the BZ, and the spin energy is quite large. We<br>
expected this to be more than enough k-points for random sampling of the<br>
shell at Ef. For this reason, and in particular in light of the strange<br>
behavior in which the HFF values almost converge before diverging to<br>
widely separated values, is it possible that there might be some other<br>
issue that we are overlooking?<br>
<br>
Any suggestions would be appreciated.<br>
<br>
<br>
2013/10/7 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br></div></div>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>><div><div class="h5"><br>
<br>
The hyperfine field for a metal is coming mainly from the contact<br>
term due to the induced spin-polarization by the magnetic field.<br>
<br>
You should notice, that a field of 9 T is (for theoretical<br>
calculations) an extremely small field, causing a very small<br>
spin-splitting of the states near EF, which causes the HFF.<br>
I suppose all you see is numerical noise.<br>
<br>
Since only the states at EF are of interest (the field can only<br>
reoccupy states within a few mRy (or less) around EF), you need to<br>
converge your calculation with respect to:<br>
<br>
a) the k-mesh (test MUCH larger meshes (10000, 50000 100000 k or more)<br>
b) the magnetic field (increase it and test fields up to 1000 T),<br>
You are not interested in the absolute number, but in ppm, i.e. the<br>
relative induced field.<br>
<br>
c) The angular momentum component of the hFF introduced by<br>
case.vorbup/dn is NOT correct. I would even suggest that you put l=0 to<br>
minimize the effect (or use -orbc with case.vorbup/dn , where<br>
all elements are set to zero.)<br>
<br>
d) In principle the orbital contribution should be obtainable from<br>
the NMR-module of wien2k_13. However, also there we observed for<br>
metals that it is very hard to converge with respect to k-mesh and<br>
the final results (sum of spin and orbital contribution) does not<br>
seem right, while spin-only has the correct magnitude (within 10% of<br>
the experiment). This is an unresolved issue for us so far.<br>
<br>
<br>
Am 07.10.2013 04:01, schrieb Jing-Han Chen:<br>
<br>
Dear WIEN2k users and authors<br>
<br>
We are currently working on the hyperfine field calculation<br>
by using<br>
ORB package. In fcc aluminum case, we got 0.154 (KGAUSS) when the<br>
following case.inorb and case.indm are used<br>
<br>
case.inorb<br>
3 1 0 nmod, natorb, ipr<br>
PRATT, 1.0 mixmod, amix<br>
1 1 0 iatom nlorb, lorb<br>
9. Bext in T<br>
0. 0. 1. direction of Bext in terms of lattice vectors<br>
<br>
case.indm<br>
-9. Emin cutoff energy<br>
1 number of atoms for which density<br>
matrix is<br>
calculated<br>
1 1 0 index of 1st atom, number of L's, L1<br>
0 0 r-index, (l,s)index<br>
<br>
In order to confirm how the magnetic field is applied for the<br>
multiple sites crystal, we made aluminum as a simple cubic with 4<br>
inequivalent sites and we believe it should be physically<br>
identical to<br>
fcc. The following case.inorb and case.indm are used.<br>
<br>
case.inorb<br>
3 4 0 nmod, natorb, ipr<br>
PRATT, 1.0 mixmod, amix<br>
1 1 0 iatom nlorb, lorb<br>
2 1 0 iatom nlorb, lorb<br>
3 1 0 iatom nlorb, lorb<br>
4 1 0 iatom nlorb, lorb<br>
9. Bext in T<br>
0. 0. 1. direction of Bext in terms of lattice vectors<br>
<br>
case.indm<br>
-9. Emin cutoff energy<br>
4 number of atoms for which density<br>
matrix is<br>
calculated<br>
1 1 0 index of 1st atom, number of L's, L1<br>
2 1 0 index of 1st atom, number of L's, L1<br>
3 1 0 index of 1st atom, number of L's, L1<br>
4 1 0 index of 1st atom, number of L's, L1<br>
0 0 r-index, (l,s)index<br>
<br>
Both fcc and simple cubic are run by the same way (-orb -cc<br>
0.00001).<br>
A complete different HFFs are obtained as the following<br>
<br>
:HFF001: 0.059 0.000 0.001<br>
0.060 (KGAUSS)<br>
:HFF002: -1.193 0.000 -0.010<br>
-1.204 (KGAUSS)<br>
:HFF003: 1.681 0.000 0.011<br>
1.692 (KGAUSS)<br>
:HFF004: 0.046 0.000 0.001<br>
0.047 (KGAUSS)<br>
<br>
We got four different HFFs which we thought they are supposed to<br>
be the<br>
same. Also all of them are very far from the fcc result (0.154<br>
KGAUSS).<br>
Does anyone know why it happens?<br>
<br>
Any suggestion and comment are appreciated.<br>
<br>
--<br>
Jing-Han Chen<br>
Graduate Student<br>
Department of Physics<br>
Texas A&M University<br>
4242 TAMU<br>
College Station TX 77843-4242<br></div></div>
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--<br>
Jing-Han Chen<br>
Graduate Student<br>
Department of Physics<br>
Texas A&M University<br>
4242 TAMU<br>
College Station TX 77843-4242<br>
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Jing-Han Chen<br>Graduate Student<br>Department of Physics<br>Texas A&M University<br>4242 TAMU<br>College Station TX 77843-4242<br><a href="mailto:jhchen@tamu.edu">jhchen@tamu.edu</a> <<a href="mailto:jhchen@tamu.edu">jhchen@tamu.edu</a>> / <a href="http://people.physics.tamu.edu/jhchen/">http://people.physics.tamu.edu/jhchen/</a><br>
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