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Dear all,<br>
We tried to reproduce calculations of PRB 85, 245117 (2012) and we
found 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 LiF and KF we used the same crystallographic data as the pub but
this is not the main parameter that affects the results. Defaults
parameters are used for the calculations except in CsF to get rid of
QTL-B errors.<br>
Core contributions are ok but not others.<br>
<img src="cid:part1.05000206.05090302@univ-montp2.fr" alt=""><br>
Maybe the new NMR package will reduce this difference or do we do
something wrong ?<br>
best regards<br>
<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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