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Dear Wien2K users,<br>
This may be a stupid quesiton. Accoring to the
introduction << Calculation of hyperfine field in WIEN2k.Technical
report>> written by P.Novak, the Fermi contact field Bc<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="ProgId" content="Word.Document"><meta name="Generator" content="Microsoft Word 11"><meta name="Originator" content="Microsoft
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<![endif]--><span style="font-size: 10.5pt;" lang="EN-US">=8*</span><span style="font-size: 10.5pt; font-family: 宋体;">π</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">μ</span><sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">B</span></sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">ρ</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">(0)/3, where </span><span style="font-size: 10.5pt; font-family: 宋体;">ρ</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">(0) is just </span>spin
density near the nucleus. In the calculation of wien2k, it is simplied
as<span lang="EN-US"> Bc=524.3*</span><span style="font-family: 宋体;">ρ</span><span lang="EN-US">(0) (KG). This means the quantities used in the </span>Bc<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="ProgId" content="Word.Document"><meta name="Generator" content="Microsoft Word 11"><meta name="Originator" content="Microsoft
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<![endif]--><span style="font-size: 10.5pt;" lang="EN-US">=8*</span><span style="font-size: 10.5pt; font-family: 宋体;">π</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">μ</span><sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">B</span></sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">ρ</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">(0)/3 should be in CGSgusss Units (am I right?). I have calculated the HFF( or Bc) with </span>equation Bc<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="ProgId" content="Word.Document"><meta name="Generator" content="Microsoft Word 11"><meta name="Originator" content="Microsoft
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<![endif]--><span style="font-size: 10.5pt;" lang="EN-US">=8*</span><span style="font-size: 10.5pt; font-family: 宋体;">π</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">μ</span><sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">B</span></sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">*</span><span style="font-size: 10.5pt; font-family: 宋体;">ρ</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">(0)/3</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US"> by CGSgauss Units for </span><span style="font-size: 10.5pt; font-family: 宋体;">μ</span><sub><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">B</span></sub><span style="font-size: 10.5pt; font-family: "Ti!
mes New Roman";" lang="EN-US"> (which is 10**(-21) erg *G**(-1) in CGSgauss Unit), </span><span style="font-family: 宋体;">and the Unit of ρ</span><span lang="EN-US">(0) is [ CGS esu （or CGS emu）/(Born radius)**3 ] (= </span><span lang="EN-US">CGS esu （or CGS emu）/(0.529*10**-8 cm)**3</span><span lang="EN-US"> in CGSgauss Unit). </span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">the result is in agrement with HFF value in case.scf file. But I have browsed the archives, sometines, it is said that the Unit of spin or charge density should be e/</span><span lang="EN-US">(Born radius)**3</span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US">, because 1*e =1.6*10**(-20) emu or 4.8*</span><span style="font-size: 10.5pt;" lang="EN-US">10**(-10)esu. </span><span style="font-size: 10.5pt; font-family: "Times New Roman";" lang="EN-US"> the result !
is obviouly different. So I think the </span><span style="
font-family: 宋体;">ρ</span><span lang="EN-US">(0) should used the </span><span lang="EN-US">[CGS esu （or CGS emu）/(Born radius)**3 </span><span lang="EN-US">]in Wien2k. But which is used for </span><span style="font-family: 宋体;">ρ</span><span lang="EN-US">(0), </span><span lang="EN-US">CGS esu or CGS emu, because 1emu =10**9 1esu and I want to get the spin density in SI unit<br>regards<br>zhang<br><br>Department of physics<br>Huazhong University, China<br></span> <br /><hr />使用新一代 Windows Live Messenger 轻松交流和共享！ <a href='http://www.windowslive.cn/messenger/' target='_new'>立刻下载！</a></body>
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