<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Dr. Peter Blaha, <div class=""><br class=""></div><div class="">Thanks for your kind response. </div><div class=""><br class=""></div><div class="">I have run x lawpdm with following setup in case.indm:</div><div class=""><br class=""></div><div class=""><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">-12. Emin cutoff energy</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 6 number of atoms for which density matrix is calculated</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 1 3 0 1 2 index of 1st atom, number of L's, L1</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 2 3 0 1 2 ditto for 2nd atom, repeat NATOM times</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 3 3 0 1 2 index of 1st atom, number of L's, L1</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 4 3 0 1 2 index of 1st atom, number of L's, L1</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 5 3 0 1 2 ditto for 2nd atom, repeat NATOM times</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 6 3 0 1 2 ditto for 2nd atom, repeat NATOM times</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> 3 5 r-index, (l,s)index</span></div><div class=""><span class="" style="font-variant-ligatures: no-common-ligatures;"><br class=""></span></div><div class="">Getting the case<span class="" style="color: rgb(242, 242, 242); font-family: Menlo; font-size: 16px; background-color: rgba(0, 0, 0, 0.85);">.scfdmdn/up:</span><span class="" style="color: rgb(242, 242, 242); font-family: Menlo; font-size: 16px; background-color: rgba(0, 0, 0, 0.85);"> </span></div><div class=""><br class=""></div><div class=""><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> Calculation of <X>, X=c*Xr(r)*Xls(l,s)</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> Xr(r) = (1/r**3)S (large component only)</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> Xls(l,s) = <L||alpha||L>*[-L*(L+1)*Sdzeta+(3/2){(L.S)Ldzeta+Ldzeta(L.S)}]</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> c= 12.51690 Bhf(dip) in T</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> atom L up dn total</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> irtest 1 1 1.87000000000000</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 1 0 0.000000 0.000000 0.000000</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 1 1 0.004304 0.000000 0.004304</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 1 2 0.001030 0.000000 0.001030</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 1 4 0.005334 total</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;"> irtest 1 2 2.00000000000000</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 2 0 0.000000 0.000000 0.000000</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 2 1 -0.492856 0.000000 -0.492856</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 2 2 -0.156715 0.000000 -0.156715</span></div><div class="" 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, 0.85);"><span class="" style="font-variant-ligatures: no-common-ligatures;">:XOP 2 4 -0.649571 total</span></div><div class="" 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, 0.85);">……</div><div class="" 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, 0.85);">…… </div><div class="" 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, 0.85);">……</div></div><div class=""><span class="" style="font-variant-ligatures: no-common-ligatures;"><br class=""></span></div><div class="">In my understanding, the total Bhf(dip) here contributes to a part of isotropic shift in NMR spectrum, according to the literature: <a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494" class="">https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494</a></div><div class="">This is not what I want.</div><div class=""><br class=""></div><div class="">I just want a symmetric 3x3 hyperfine tensor anisotropic matrix (neglecting the realistic effect) to simulate spectrum spin-sideband (MAS experiment), as the Figure 3 in <a href="http://pubs.acs.org/doi/10.1021/jacs.6b05747" class="">http://pubs.acs.org/doi/10.1021/jacs.6b05747</a></div><div class="">I believe it has same mathematic form as EFG in case.scf. Only HFF in case.scf is considered for isotropic NMR shift in my calculations because of other terms (orbital, etc) have very small contribution. </div><div class=""><br class=""></div><div class="">Does the density matrix in case.<span class="" style="color: rgb(242, 242, 242); font-family: Menlo; font-size: 16px; background-color: rgba(0, 0, 0, 0.85);">outputdmdn/up </span>associate with what I want ? If Yes, how to transform the density matrix representation to hyperfine field anisotropic tensor? Is that available in lapwdm?</div><div class=""><br class=""></div><div class="">Thanks.</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="">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></div></div></body></html>