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<p>Hi,</p>
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<p>NE in case.in2(c) does not include the core electrons. In case.inc or case.scf you can see what are the core electrons.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of BUSHRA SABIR <b_sabir437@yahoo.com><br>
<b>Sent:</b> Monday, June 21, 2021 8:11 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Problem understanding number of electrons</font>
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<div dir="ltr">Hi Wien2k experts ,</div>
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<div dir="ltr">I am working with CoGe (Bulk), while doing virtual crystal approximation. i need to change NE in case.in2c file.</div>
<div dir="ltr">In case.in2c file it has 116 electrons.</div>
<div dir="ltr">I am unable to understand how software count it 116 electrons.</div>
<div dir="ltr">For 27(Co)+32(Ge) *4 = 236 (since structure has 4 multiplicity with Co and Ge)
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<div dir="ltr">or</div>
<div dir="ltr">3d10 4s2 4p2= 14(Ge) and 3d7+4s2=9(Co) it makes 23*4=92</div>
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<div dir="ltr">Can anyone help me how can it will be 116.</div>
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<div dir="ltr">Bushra Sabir<br>
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