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You don't even have to do do any programming. Just use xmgrace that can integrate your d-DOS curve.<br>
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ed=\int End(E)dE /\int nd(E)dE<br>
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You can also get the mean width of the d-DOS etc...<br>
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Wd=\int (E-Ed)^2nd(E)dE <br>
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cyrille<br>
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<div style="direction: ltr;" id="divRpF70552"><font color="#000000" face="Tahoma" size="2"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Stefano Baroni [baroni@sissa.it]<br>
<b>Envoyé :</b> jeudi 25 septembre 2014 14:00<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] D-band center calcaulation<br>
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<div>You just compute the DOS projected on the relevant d orbital, and than compute it first moment … SB
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<div>On 15 Sep 2014, at 22:55, Muhammad Adnan <<a href="mailto:adnansaqlain@gmail.com" target="_blank">adnansaqlain@gmail.com</a>> wrote:</div>
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<div dir="ltr">Hi everyone
<div>I am posting this question for someone to help.</div>
<div>how can i calculate D-band center? what sort of calculations i need to do.</div>
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</div>
<div>Adnan</div>
<div>doctoral student</div>
<div>UFJF, MG, Brazil</div>
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<div style="margin:0px; font-size:14px"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size:12px">Stefano Baroni - SISSA, Trieste - </span></font><span class="Apple-style-span" style="font-size:12px"><a href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a>, </span><span class="Apple-style-span" style="font-size:12px">stefanobaroni
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<div><span style="font-size:12px">Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]</span></div>
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