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<p>Sometimes the change of parameters do not affect the electronic structure results, for example in Fe I suppose that small changes in parameters will affect little, but there are other cases that these small changes have a large effect, for example;</p>
<p>Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if you calculate the cubic structure DOS increases substantially at Ef</p>
<p> Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de sikander Azam <sikander.physicst@gmail.com><br>
<b>Enviado:</b> lunes, 2 de mayo de 2016 08:32:27 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> [Wien] Why structural relaxation?</font>
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<div dir="ltr">Dear All
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<span style="font-size:12pt;line-height:150%;font-family:TimesNewRomanPSMT">Why the structural relaxation is important and what will be its effect on the calculations.<br>
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<p class="MsoNormal" style="margin-bottom:0.0001pt;text-align:justify"><font face="TimesNewRomanPSMT"><span style="font-size:16px;line-height:24px">Thanks in advance.</span></font></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;text-align:justify"><font face="TimesNewRomanPSMT"><span style="font-size:16px;line-height:24px">Regards</span></font></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;text-align:justify"><font face="TimesNewRomanPSMT"><span style="font-size:16px;line-height:24px">Azam</span></font></p>
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