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<p>Sorry, I wanted to say "symmetrize" <br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> domingo, 19 de julio de 2015 02:56 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Metallic Behavior of Si 100 layer</font>
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<p>If you systematize your system you will have a much simpler problem; </p>
<p>Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. </p>
<p>After this "sgroup" changed the structure to a simpler and more symmetric one.</p>
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<p>Now, here you have 4 Si layers, maybe you can grow the thickness of your system.</p>
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<p>Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <sajjadpu@gmail.com><br>
<b>Enviado:</b> domingo, 19 de julio de 2015 06:16 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Metallic Behavior of Si 100 layer</font>
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<div dir="ltr">Thank you Oleg, the structure file is attached herewith.<br>
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<div class="gmail_quote">On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel <span dir="ltr">
<<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
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<p dir="ltr">Including the structure file would be helpful.</p>
<p dir="ltr">Oleg</p>
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<div class="h5">On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>> wrote:<br type="attribution">
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<div><span style="font-size:12.8000001907349px">Dear User</span></div>
<div><span style="font-size:12.8000001907349px">After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me?</span><br>
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<div><span style="font-size:12.8000001907349px">Many thanks</span></div>
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<div>Muhammad Sajjad </div>
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<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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