[Wien] results of NMR calculations

[gilles SILLY]

Thanks, code will be installed in begining of next week and I will 
Provide our new results. Let see. We will also read carefully this new 
paper.


Le 31/01/2014 15:22, Peter Blaha a écrit :
> 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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>


-- 
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