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<div class="moz-cite-prefix">Hi,<br>
I will try that. Can you give me the cell parameter a you used?<br>
Thanks<br>
gilles<br>
<br>
<br>
<br>
Le 05/02/2014 02:12, Robert Laskowski a écrit :<br>
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Hi,</p>
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For CsF case, if you use default wien2k spheres (they are large,
like 2.5 ), you have to add NMR LOs also for l=3. To do this add
0.3 line in in1, and run x_nmr -mode in1. This will affect
magnetic susceptibility CsF.xim, and through macroscopic
contribution also shieldings. </p>
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regards</p>
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Robert </p>
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On 04 February 2014 PM 9:50:41 gilles SILLY wrote:<br>
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Le 31/01/2014 15:22, Peter Blaha a écrit :<br>
Hi,<br>
Here are the results with the new code :<br>
<img src="cid:part1.09060904.04050606@univ-montp2.fr"><br>
The difference is now lower than 1% for LiF and KF with the same
cristallographic data as in the pub, arround 3% for CsF for
which I do not have the correct cell parameter right now.<br>
Do you agree that the differences are due to caculation noise?<br>
regards<br>
<br>
<br>
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Definitely you should try the new code (although I think it
should not change), but also compare your results with our new
work in
<br>
PRB 89, 014402 (2014) <br>
<br>
The old date are without core-correction and DUC (basis set
correction). <br>
<br>
Still, at first glance I see differences between your results
and our new ones ...
<br>
<br>
Peter <br>
<br>
<br>
On 01/31/2014 10:34 AM, gilles SILLY wrote: <br>
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Dear all, <br>
We tried to reproduce calculations of PRB 85, 245117 (2012) and
we found <br>
some difference between our results and those of the pub. <br>
We were careful to take RMT(F)=1.8, R-MT*K-MAX=8 and 512
kpoints. For <br>
LiF and KF we used the same crystallographic data as the pub but
this is <br>
not the main parameter that affects the results. Defaults
parameters are <br>
used for the calculations except in CsF to get rid of QTL-B
errors. <br>
Core contributions are ok but not others. <br>
<br>
Maybe the new NMR package will reduce this difference or do we
do <br>
something wrong ? <br>
best regards <br>
<br>
-- <br>
Gilles Silly <br>
Institut Charles Gerhardt Montpellier <br>
UMR 5253 CNRS-UM2-ENSCM-UM1 <br>
Chalcogénures et Verres <br>
CC1503, Université de Montpellier II <br>
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<pre class="moz-signature" cols="72">--
Gilles Silly
Institut Charles Gerhardt Montpellier
UMR 5253 CNRS-UM2-ENSCM-UM1
Chalcogénures et Verres
CC1503, Université de Montpellier II
Place Eugène Bataillon
34095 Montpellier cedex 5
tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90
email: <a class="moz-txt-link-abbreviated" href="mailto:gilles.silly@univ-montp2.fr">gilles.silly@univ-montp2.fr</a> </pre>
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