<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 14pt; color: #000000"><div>Dear Peter,</div><div>Hi, Thank your very much for your email. The problem is solved.</div><div>Sincerely yours,</div><div>Rahnama</div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Peter Blaha" <pblaha@theochem.tuwien.ac.at><br><b>To: </b>"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br><b>Sent: </b>Monday, September 12, 2016 11:28:22 AM<br><b>Subject: </b>Re: [Wien] NMR isotropic shielding<br></div><br><div data-marker="__QUOTED_TEXT__">There are hints in the UG about it and also:<br><br>x_nmr -h gives you help.<br><br>There are -emin xxx -emax yyy parameters which allow you to <br>decompose the total shift into contributions from different E-regions.<br><br>On 09/05/2016 09:01 AM, rahnama@hsu.ac.ir wrote:<br>> Dear Wien2k users,<br>><br>> I want to perform new calculations for NMR. First, I have tried to<br>> calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85,<br>> 245117(2012 <callto:85,%20245117(2012>)).<br>><br>> Please let me know, how to calculate isotropic shielding for F-s band,<br>> metal-p band and F-p band?<br>><br>> (These values are calculated at Table 1 in *Phys. Rev. b **85,<br>> 245117(2012 <callto:85,%20245117(2012>**)* )<br>><br>> Thank you for your attentions,<br>><br>> Rahnama<br>><br>><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br>><br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at<br>WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></div></div></body></html>