<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 Wien2K experts, <div class=""><br class=""></div><div class="">I am calculating the hyperfine field of lithium in battery materials, which usually is transition metal oxide, HFF of Li comes from transition metal ions.</div><div class=""><br class=""></div><div class="">I clear that HFFXXX(in case.scf) corresponds to isotropic paramagnetic shift, while I also have to simulate NMR spectrum (the shape of spin sideband) with hyperfine field anisotropic.</div><div class=""><br class=""></div><div class="">After careful check the mail list, I believe DIPAN is what I have to use. Am I right?</div><div class=""><br class=""></div><div class="">If so, I have several questions:</div><div class=""><br class=""></div><div class="">1. DIPAN use a lattice summation over the magnetic moments of all sites, which attribute all spin density to certain nucleus as point magnetons. Other codes, such as CP2K, CRYSTAL and VASP integral the spin density directly. What is the pros and cons for this two schemes? <div class=""> </div><div class="">2. A example hyperfine field anisotropic output of CP2k is:</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -1.5614239048 5.8480253506 -4.2472955850</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> A_ani [Mhz] 5.8480253506 4.0184112292 0.8464507946</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -4.2472955850 0.8464507946 -2.4569873244</span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Which is a symmetric 3x3 traceless matrix.</span></div><div class=""><br class=""></div><div class="">While in DIPAN, I get :</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Matrix of dipolar fields</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0000 -0.0001 0.0000 0.0000 0.0448 0.0448 -0.0028 -0.0028</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0005 0.0041 -0.0005 0.0041</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0003 0.0000 0.0000 0.0000 0.0244 0.0244 -0.0024 -0.0024</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0041 -0.0013 0.0041 -0.0013</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0000 0.0000 0.0000 0.0000 -0.1359 0.0260 0.0030 -0.0017</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0024 0.0045 -0.0019 -0.0028</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0000 0.0000 0.0000 0.0000 0.0260 -0.1359 -0.0017 0.0030</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0019 -0.0028 -0.0024 0.0045</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0001 0.0000 -0.0001 0.0000 0.0022 0.0413 -0.0015 0.0057</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0045 -0.0020 -0.0039 -0.0027</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0001 0.0000 0.0000 -0.0001 0.0413 0.0022 0.0057 -0.0015</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0039 -0.0027 0.0045 -0.0020</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0004 -0.0001 0.0001 -0.0001 -0.0968 0.3749 0.0000 -0.0022</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0009 0.0012 -0.0002 0.0015</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0004 -0.0001 -0.0001 0.0001 0.3749 -0.0968 -0.0022 0.0000</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0002 0.0015 0.0009 0.0012</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0001 0.0001 -0.0001 -0.0001 0.2796 -0.2378 0.0008 -0.0002</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0000 -0.0022 0.0015 -0.0003</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0005 -0.0000 0.0001 -0.0001 -0.1254 -0.1691 0.0011 0.0014</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0022 0.0000 -0.0003 -0.0010</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0001 0.0001 -0.0001 -0.0001 -0.2378 0.2796 -0.0002 0.0008</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0015 -0.0003 0.0000 -0.0022</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.0005 -0.0000 -0.0001 0.0001 -0.1691 -0.1254 0.0014 0.0011</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> -0.0003 -0.0010 -0.0022 0.0000</span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Using the case.indipan:</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" 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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">56. 1 Rmax (a.u.); </span><span style="font-variant-ligatures: no-common-ligatures; background-color: #e0e409" class="">ipr</span><span style="font-variant-ligatures: no-common-ligatures" class="">int</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.00539 magnetic moment of 1 atom (:MMI001)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.00146 magnetic moment of 2 atom (:MMI002)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.00143 magnetic moment of 3 atom (:MMI003)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 2.73152 magnetic moment of 4 atom (:MMI004)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.04182 magnetic moment of 5 atom (:MMI005)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 0.04424 magnetic moment of 6 atom (:MMI006)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 682.51653 Volume of unit cell (:VOL)</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 3</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1. 1. 1. 1st direction of magnetic moment</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1. 1. 1. 2nd direction of magnetic moment</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, 0.85);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1. 1. 1. 2nd direction of magnetic moment</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">So, how to make those results in same convention and comparable? </span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Thanks.</span></div></span></div><div class=""><br class=""><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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