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<p>Experimental results are "the rea<span style="font-family: Georgia,serif;"></span>l thing", but usually the optimized parameters are close to these values, so you can use the experimental results.</p>
<p>I did an optimization of Li2O2 to discern between 2 possible structures:</p>
<p>Féher et al (1953) Chem. Ber. 86, 1429</p>
<p>Föppl (1957) Z. Anorg. Allg. Chem 291, 12</p>
<p>and with optimizations we were able to discard Féher's structure.<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 Jihoon Park <maximumenergyproduct@gmail.com><br>
<b>Enviado:</b> lunes, 21 de julio de 2014 02:16 p.m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> [Wien] Relaxation of already known structure</font>
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<div>Dear Users,</div>
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<div>I am wondering if we must do the relaxation for all calculations.</div>
<div>I have found some first principles studies with experimental lattice constants, including Dr. Novak's work "PRB 71, 1844422 (2005)."</div>
<div>Therefore, I need to know if the first principles calculations with experimental lattice constants are reliable or in what case, it is good enough or somethings.</div>
<div>Could anybody please give me some guidance?</div>
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<div>All my best</div>
<div>Jihoon Park</div>
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