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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> miércoles, 25 de febrero de 2015 05:55 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Vol optimization for BaRuO3</font>
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<p style="margin-top: 0px; margin-bottom: 0px;">Dear Wien comunity,</p>
<p style="margin-top: 0px; margin-bottom: 0px;">I did a very rough calculation for two systems</p>
<p style="margin-top: 0px; margin-bottom: 0px;">Na</p>
<p style="margin-top: 0px; margin-bottom: 0px;">BaRuO3</p>
<p style="margin-top: 0px; margin-bottom: 0px;">I did them in the lowest of quality</p>
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<p style="margin-top: 0px; margin-bottom: 0px;">Now, when I tried to plot the energy .vs. volume I got that the fit was only done for the Birch-Murnagham formula for the BaRuO3, while for the Na system I got a nice fit for all the formulas.</p>
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<p style="margin-top: 0px; margin-bottom: 0px;">Now I repeated the same calculation for 0 to -40% compression and again the fit was 'NaN' for all the formulas, here I send the curve and as you can see it is a nice curve that should have fit nicely for the Birch-Murnagham
formula.</p>
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<p style="margin-top: 0px; margin-bottom: 0px;"> Saludos</p>
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<p style="margin-top: 0px; margin-bottom: 0px;"> Pablo<br>
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