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</o:shapelayout></xml><![endif]--></head><body bgcolor=white lang=JA link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>Dear Dany and all developers/users,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>Thank you for the information. The first paper is especially helpful to me.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>Does anyone know if there is a patch or something which can calculate Fermi contact shifts easily?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>I strongly hope that the Fermi contact calculation would be implemented in the next version of WIEN2k.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>Best,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'>Mitsunori Nakamoto<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Arial","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0mm 0mm 0mm'><p class=MsoNormal><b><span lang=EN-US style='font-family:"Tahoma","sans-serif";color:windowtext'>From:</span></b><span lang=EN-US style='font-family:"Tahoma","sans-serif";color:windowtext'> Carlier Dany [mailto:carlier@icmcb-bordeaux.cnrs.fr] <br><b>Sent:</b> Wednesday, November 13, 2013 10:22 PM<br><b>To:</b> A Mailing list for WIEN2k users<br><b>Cc:</b> Nakamoto, Mitsunori<br><b>Subject:</b> Re: [Wien] NMR calculation in Spin-polarized cases<o:p></o:p></span></p></div></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Dear Mitsunori Nakamoto,<br>I beleive that the NMR module implemented in wein2k concerns only the calculation of the chemical shift and not the Fermi contact shift. Is is therefore normal to find a value close to the one of LiCl, since the chemical shift range for Li in diamagnetic compounds is really narrow. In order to compute the Fermi contact shift, in a spin polarized calculation, you should use the HFF (hyperfine field) value linked to the electronic spin density at the nucleus and also the experimental magnetic susceptibility in order to compute the Fermi contact shift at the temperature of the NMR experiment.<br>You can see also refs :<br><br></span><span lang=EN-US style='font-size:12.0pt'><o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.3pt;text-indent:-21.3pt'><b><span lang=EN-US style='font-family:"Arial","sans-serif"'>NMR study of the LiMnPO<sub>4</sub>.OH and MPO<sub>4</sub>.H<sub>2</sub>O (M = Mn, V) homeotypic phases and DFT calculations</span></b><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.3pt;text-indent:-21.3pt'><span lang=EN-US style='font-family:"Arial","sans-serif"'> A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, R. Gautier, E. Le Fur, L. Le Pollès, L. Croguennec, and M. Ménétrier</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.3pt;text-indent:-21.3pt'><span lang=EN-US style='font-family:"Arial","sans-serif"'> <i>Solid State NMR, special issue: Solid State NMR of Materials for Energy Storage and Conversion</i>, 2012, 42, 42–50.</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal><b><span lang=EN-US style='font-size:7.5pt;font-family:"Arial","sans-serif"'>Multinuclear NMR and DFT calculations on the LiFePO<sub>4</sub>.OH and FePO<sub>4</sub>.H<sub>2</sub>O homeotypic phases</span></b><span lang=EN-US style='font-size:12.0pt;font-family:"Arial","sans-serif"'> </span><span lang=EN-US style='font-size:12.0pt'><o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.3pt'><span lang=EN-US style='font-family:"Arial","sans-serif"'>A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, L. Croguennec, M. Ménétrier</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.3pt'><i><span lang=EN-US style='font-family:"Arial","sans-serif"'>J. Phys. Chem. C</span></i><span lang=EN-US style='font-family:"Arial","sans-serif"'>, 2011, 115, 16234-16241.</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>Regards<br>Dany Carlier<br><br>On 13/11/2013 11:20, Nakamoto, Mitsunori wrote: <o:p></o:p></span></p><pre><span lang=EN-US>Dear WIEN2k users and developers,<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>I'm Mitsunori, an engineer in Sony. I'm interested in calculating NMR contact shifts by using the NMR module recently implemented in WIEN2k (v13). I have a question about NMR calculations in spin-polarized cases.<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>First, the calculations on a paper (Phys Rev B 85, 245117) were tested, and the results were confirmed to be reproduced. Then I moved on shift calculations in more complicated materials, for example, Li6CoO4 as shown in a paper (Phys Chem C 116 27393, it seems they don't use the NMR module in WIEN2k). I expected to obtain similar values also by the NMR module, but it failed. The obtained ppm value for Li in Li6CoO4 is almost same as that in LiCl (reference material), which means the shift is nearly 0. <o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>My SCF calculation is the spin-polarized one and the result shows that the electronic state is as expected (S=6 per unit cell by -up setup). DOS is same as the one in the paper above. I wonder if my calculation procedure for NMR shifts is correct or not. My procedure is as follows:<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US> x_nmr_lapw -mode in1 -nodes ** -up -p -scratch /scr/**up/<o:p></o:p></span></pre><pre><span lang=EN-US> x_nmr_lapw -up -p<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>This procedure is repeated for -dn in another directory by using the same SCF result. I mean,<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US> x_nmr_lapw -mode in1 -nodes ** -dn -p -scratch /scr/**dn/<o:p></o:p></span></pre><pre><span lang=EN-US> x_nmr_lapw -dn -p<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>Then I summed up ppm values from these calculations. Is this a right way or not? Is there any important parameters as for this type of calculation?<o:p></o:p></span></pre><pre><span lang=EN-US>Any advice would be appreciated. Thank you in advance.<o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US>Mitsunori Nakamoto<o:p></o:p></span></pre><pre><span lang=EN-US><a href="mailto:Mitsunori.Nakamoto@jp.sony.com">Mitsunori.Nakamoto@jp.sony.com</a><o:p></o:p></span></pre><pre><span lang=EN-US>Sony Corporation<o:p></o:p></span></pre><pre><span lang=EN-US>_______________________________________________<o:p></o:p></span></pre><pre><span lang=EN-US>Wien mailing list<o:p></o:p></span></pre><pre><span lang=EN-US><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></span></pre><pre><span lang=EN-US><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></pre><pre><span lang=EN-US>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></span></pre><pre><span lang=EN-US><o:p> </o:p></span></pre><pre><span lang=EN-US> <o:p></o:p></span></pre><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><br><br><br><o:p></o:p></span></p><pre><span lang=EN-US>-- <o:p></o:p></span></pre><pre><span lang=EN-US>Mme Dany CARLIER-LARREGARAY<o:p></o:p></span></pre><pre><span lang=EN-US>ICMCB-CNRS<o:p></o:p></span></pre><pre><span lang=EN-US>Maître de conférences - Université Bordeaux1<o:p></o:p></span></pre><pre><span lang=EN-US>33 +5 40 00 35 69<o:p></o:p></span></pre></div></body></html>