<html><head><base href="x-msg://209/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Vincent,</div><div><br></div><div>We also employed the method described by Xavier Rocquefelte based on the use of a large </div><div>number of broken symmetry configurations + least-square fit to get magnetic couplings</div><div>up to the fourth nearest neighbors in a vanadate (CsV2O5). You can find the details</div><div>of the methodology in : Phys. Rev. Lett. 106 (2011) 177203. </div><div><br></div><div>Regards,</div><div>Guillaume.</div><div><br></div><div><br></div><div><br></div><div><div>Le 17 mai 2011 à 21:02, Linux PC a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div class="hmmessage" style="font-size: 10pt; font-family: Tahoma; ">Dear Dr. Blaha and Wien2k users,<br><br>Is it possible to use the Wien2k to calculate j magnetic exchange coupling constants?<br><br>Thank you very much,<br>Vincent<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></span></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div>Dr Guillaume Radtke</div><div>IM2NP - UMR 6242 CNRS</div><div>Université Paul Cézanne Aix Marseille III</div><div>Tel : 04 91 28 90 12</div><div>Fax : 04 91 28 27 93</div><div>New Email : <a href="mailto:guillaume.radtke@im2np.fr">guillaume.radtke@im2np.fr</a></div><br class="Apple-interchange-newline"></span></span><br class="Apple-interchange-newline"></span>
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