[Wien] results of NMR calculations

[Peter Blaha]

Definitely you should try the new code (although I think it should not 
change), but also compare your results with our new work in
PRB 89, 014402 (2014)

The old date are without core-correction and DUC (basis set correction).

Still, at first glance I see differences between your results and our 
new ones ...

Peter


On 01/31/2014 10:34 AM, gilles SILLY wrote:
> Dear all,
> We tried to reproduce calculations of PRB 85, 245117 (2012) and we found
> some difference between our results and those of the pub.
> 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.
> Core contributions are ok but not others.
>
> Maybe the new NMR package will reduce this difference or do we do
> something wrong ?
> best regards
>
> --
> 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:gilles.silly at univ-montp2.fr
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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