<div dir="ltr">Resp. Sir<div>Thanks for the reply.</div><div>Regards</div><div>Azam</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, May 2, 2016 at 9:29 AM, delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>On the other hand the optimization of parameters can help you to discriminate or confirm a crystal structure, I was lucky enough to find that Li2O2 had two crystalline structures so I did a long optimization of them and found that one was correct and the
other was not (now this calculation would require little computer time!) <br>
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<p>So, if you have experimental results and you have more than one possible structures then the optimization can help you to eliminate the wrong ones.<br>
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<div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de delamora <<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>><br>
<b>Enviado:</b> lunes, 2 de mayo de 2016 11:00:56 a. m.<span class=""><br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
</span><b>Asunto:</b> Re: [Wien] Why structural relaxation?</font>
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<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<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 dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de sikander Azam <<a href="mailto:sikander.physicst@gmail.com" target="_blank">sikander.physicst@gmail.com</a>><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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<p class="MsoNormal" style="margin-bottom:0.0001pt;text-align:justify;line-height:150%">
<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>
</span></p>
<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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