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<div class="moz-cite-prefix">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:part1.00050706.00030803@univ-montp2.fr" alt=""><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>
</div>
<blockquote cite="mid:52EBB194.5070302@theochem.tuwien.ac.at"
type="cite">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>
<blockquote type="cite">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>
Place Eugène Bataillon
<br>
34095 Montpellier cedex 5
<br>
tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90
<br>
<a class="moz-txt-link-abbreviated" href="mailto:email:gilles.silly@univ-montp2.fr">email:gilles.silly@univ-montp2.fr</a>
<br>
<br>
<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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