<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Prof. Peter Blaha,<div class=""><br class=""></div><div class="">Yes, I am calculating the Li+/Na+ NMR shifts in cathode of battery materials (usually transition metal oxide).</div><div class=""><br class=""></div><div class="">Of course, most of Li+/Na+ NMR shifts is dominated by Fermi-contact shifts, which is related to <span style="font-family: courier, "courier new", monospace; background-color: rgb(255, 255, 255);" class="">:HFFxxx in the scf file. </span></div><div class=""><span style="font-family: courier, "courier new", monospace; background-color: rgb(255, 255, 255);" class=""><br class=""></span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class=""><font face="courier, courier new, monospace" class="">In some cases, the </font></span>Fermi-contact shifts is small (several tens of ppm), so I don’t want to neglect the orbital shielding chemical shift casually even it’s range in several ppm. </div><div class=""><br class=""></div><div class="">About the X_nmr, it do have -up/dn options. I test the program using LiCl: doing open shell SCF first, then running x_nmr -dn, x_nmr -up respectively. </div><div class=""><br class=""></div><div class="">I get the same results, as follows:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRTOT001 ATOM: Li1 1 NMR(total/ppm) Sigma-ISO = 45.40 Sigma_xx = 45.40 Sigma_yy = 45.40 Sigma_zz = 45.40</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRASY001 ATOM: Li1 1 NMR(total/ppm) ANISO (delta-sigma) = -0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRTOT002 ATOM: Cl1 2 NMR(total/ppm) Sigma-ISO = 460.40 Sigma_xx = 460.40 Sigma_yy = 460.40 Sigma_zz = 460.40</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRASY002 ATOM: Cl1 2 NMR(total/ppm) ANISO (delta-sigma) = -0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRXIM NMR(macroscopic-component/ppm, trace(xi)*8*pi/3) = -5.33</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div></div></div><div class=""><br class=""></div><div class="">When I using x_nmr -dn -up, also the same results of x_nmr -dn , or x_nmr -up. </div><div class=""><br class=""></div><div class="">While the close shell calculations get following results: </div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRTOT001 ATOM: Li1 1 NMR(total/ppm) Sigma-ISO = 90.24 Sigma_xx = 90.24 Sigma_yy = 90.24 Sigma_zz = 90.24</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRASY001 ATOM: Li1 1 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRTOT002 ATOM: Cl1 2 NMR(total/ppm) Sigma-ISO = 920.24 Sigma_xx = 920.24 Sigma_yy = 920.24 Sigma_zz = 920.24</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRASY002 ATOM: Cl1 2 NMR(total/ppm) ANISO (delta-sigma) = -0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098); min-height: 19px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Menlo; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">:NMRXIM NMR(macroscopic-component/ppm, trace(xi)*8*pi/3) = -10.10</span></div></div><div class=""><br class=""></div><div class="">which is not same as the sum of -dn and -up. What is the problem behind these?</div><div class=""><br class=""></div><div class="">I can’t find further description of x_nmr on tutorial’s PPT and UG. Is there detail of -up and -dn options available?</div><div class=""><br class=""></div><div class="">The dipole part of hyperfine interactions is used for simulation of NMR spectrum. I also meet some problem and I am checking the mail list.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Min</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="">
———————————————<br class="">Min Lin<br class="">2018 Ph. D student<br class="">Physical Chemistry <br class="">Chemistry Department Chemistry & College of Chemistry and Chemical Engineering<br class="">Xiamen University<br class="">China<br class=""><a href="mailto:linmin@stu.xmu.edu.cn" class="">e-mail: linmin@stu.xmu.edu.cn</a><br class=""><br class=""><br class=""><br class=""><br class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">On Jan 28, 2020, at 4:38 PM, 林敏 <<a href="mailto:linmin@stu.xmu.edu.cn" class="">linmin@stu.xmu.edu.cn</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Prof. Peter Blaha,<br class=""><br class="">Thank you very much for your reply.<br class=""><br class="">Very sorry for confusing you.<br class=""><br class="">Here, the paramagnetic system, I mean the open shell system or spin polarize calculation, specifically is transition metal oxide, which usually are insulator/semiconductor.<br class=""><br class="">From your reply, I still suppose that x_nmr doesn’t work for such system. The error message is no case.vsp file, while I have case.vsp(up/dn).<br class=""><br class="">About the dipole part, what I want to calculate is the hyperfine interaction between transition metal ions (TM) and observed nucleus (Li+/ Na+...), rather than TM nucleus themselves. The isotropic part is very easy done in normal SCF calculations. But the dipole part, can the magnetic field of TM be seen as external field for observed nucleus ? So I have to use DIPAN?<br class="">Right?<br class=""><br class="">Best regards,<br class=""><br class="">Min<br class="">———————————————<br class="">Min Lin<br class="">2018 Ph. D student<br class="">Physical Chemistry <br class="">Chemistry Department Chemistry & College of Chemistry and Chemical Engineering<br class="">Xiamen University<br class="">China<br class=""><a href="mailto:linmin@stu.xmu.edu.cn" class="">e-mail: linmin@stu.xmu.edu.cn</a><br class=""><br class=""><br class=""><br class=""><br class=""><br class=""><blockquote type="cite" class="">On Jan 27, 2020, at 6:04 PM, 踢球者 <2236673859@qq.com> wrote:<br class=""><br class="">Dear Wien experts, <br class=""><br class="">Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ?<br class=""><br class="">I suppose not after reading the UG carefully.<br class=""><br class="">I find that, there is a program in WIEN2k, lapwdm.<br class=""><br class="">"RINDEX=3 LSINDEX=3: <X> is the orbital part of the hyperfine field at the nucleus (for a converged calculation at the very end)"<br class="">Is this for chemical shielding ?<br class=""><br class="">By the way, in this program: RINDEX=3 LSINDEX=5: <X> is the spin dipolar part of the hyperfine field at the nucleus (for a converged calculation at the very end). Here, what is the difference between DIPAN program doing and "spin dipolar part of the hyperfine field" ?<br class=""><br class="">About the DIPAN. Why I have to input spin moments of atoms? Why not calculating using spin density directly?<br class=""><br class="">Best wishes, <br class=""><br class="">Min<br class=""></blockquote><br class=""></div></div></blockquote></div><br class=""></div></body></html>