<div>Cube root of optimised volume is theoretical lattice constant</div>
<div>RKThapa</div>
<div>Mizoram University</div>
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<div class="gmail_quote">On Mon, Sep 13, 2010 at 10:26 PM, swati chaudhury <span dir="ltr"><<a href="mailto:swati@rcais.res.in">swati@rcais.res.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi,<br> what is lattice type of your system? Is it hexagonal? From optimum vol you can easily get lattice const by using formula, which are available in any standard solid state chemistry text book.<br>
best wishes.<br>swati<br><br>--- On Mon, 13/9/10, <a href="mailto:puday@iitk.ac.in">puday@iitk.ac.in</a> <<a href="mailto:puday@iitk.ac.in">puday@iitk.ac.in</a>> wrote:<br><br>> From: <a href="mailto:puday@iitk.ac.in">puday@iitk.ac.in</a> <<a href="mailto:puday@iitk.ac.in">puday@iitk.ac.in</a>><br>
> Subject: [Wien] How to find lattice constant?<br>> To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>> Date: Monday, 13 September, 2010, 2:44 PM<br>
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<div class="h5">> Dear wien2k user,<br>> How can I find lattice constants theoretically if those are<br>> not known<br>> experimentally?I have done volume optimization and c/a<br>> optimization.Now<br>> which file will give me the theoretically optimized lattice<br>
> constant?<br>> Please suggest me.<br>><br>> Regards,<br>> Uday<br>> Department of Physics<br>> Indian Institute of Technology,Kanpur<br>> India.<br>> _______________________________________________<br>
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