[Wien] results of NMR calculations

[Robert Laskowski]

Hi,



For CsF case, if you use default wien2k spheres (they are large, like 2.5 ), you have to add NMR LOs also for l=3. To do this add 0.3 line in in1, and run x_nmr -mode in1. This will affect magnetic susceptibility CsF.xim, and through macroscopic contribution also shieldings.



regards



Robert



On 04 February 2014 PM 9:50:41 gilles SILLY wrote:

Le 31/01/2014 15:22, Peter Blaha a écrit :
Hi,
Here are the results with the new code :
[cid:1701799000 at KDE]
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<mailto: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<mailto:gilles.silly at univ-montp2.fr>



--

==================================================

Dr. Robert Laskowski



Senior Scientist, Materials Science & Engineering Department

Institute of High Performance Computing, A*STAR

1 Fusionopolis Way, #16-16, Connexis, Singapore 138632

Tel(Off): +65. 64191493 Fax: +65. 64632536

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