Dear Peter,
Hi, Thank your very much for your email. The problem is solved.
Sincerely yours,
Rahnama
From: "Peter Blaha"
To: "A Mailing list for WIEN2k users"
Sent: Monday, September 12, 2016 11:28:22 AM
Subject: Re: [Wien] NMR isotropic shielding
There are hints in the UG about it and also:
x_nmr -h gives you help.
There are -emin xxx -emax yyy parameters which allow you to
decompose the total shift into contributions from different E-regions.
On 09/05/2016 09:01 AM, rahn...@hsu.ac.ir wrote:
> Dear Wien2k users,
>
> I want to perform new calculations for NMR. First, I have tried to
> calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85,
> 245117(2012 )).
>
> Please let me know, how to calculate isotropic shielding for F-s band,
> metal-p band and F-p band?
>
> (These values are calculated at Table 1 in *Phys. Rev. b **85,
> 245117(2012 **)* )
>
> Thank you for your attentions,
>
> Rahnama
>
>
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
