[Wien] results of NMR calculations

[Peter Blaha]

This agrees now quite well. I'm not sure, but it could be that Robert 
has used more than just the default NMR-LOs (5 --> 10 or 15), or that 
some other parameters (RMT, k-mesh, rkmax were slightly different).

Am 04.02.2014 14:50, schrieb gilles SILLY:
> Le 31/01/2014 15:22, Peter Blaha a écrit :
> Hi,
> Here are the results with the new code :
>
> 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.
> Do you agree that the differences are due to caculation noise?
> regards
>
>
>> 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
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
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