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<p>In the first case you have to do several calculations, in the option 6 you have 3x3x3 mesh and if you fit a 3D 2nd degree equation you get the answer with one, although long, calculation</p>
<p>f=a+bx+cy+dz+exy... <br>
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<p>and the minimum will get you the optimized cell parapeters</p>
<p>Is this the most exact answer? I do not know, because you are fitting a parabola
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<p>Saludos</p>
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<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 <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de BUSHRA SABIR <b_sabir437@yahoo.com><br>
<b>Enviado:</b> sábado, 20 de mayo de 2017 03:52:53 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] How to fit birch Murnaghan EOS for the orthorhombic case</font>
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2768">Dear Wien2k users,</font></div>
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2773">For an orthorhombic optimization case I have two queries:</font></div>
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2778">I found two processes to optimize the orthorhombic structure 1. By <a href="http://www.google.com/url?q=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Fmsg06932.html&sa=D&sntz=1&usg=AFQjCNGCMKrz7JWsrLLdCzs_cFgzw3v7dQ" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.google.com/url?q%3Dhttp%253A%252F%252Fwww.mail-archive.com%252Fwien%2540zeus.theochem.tuwien.ac.at%252Fmsg06932.html%26sa%3DD%26sntz%3D1%26usg%3DAFQjCNGCMKrz7JWsrLLdCzs_cFgzw3v7dQ&source=gmail&ust=1495399005735000&usg=AFQjCNFM_RjjAgczVqMsP_i2vAlw49o3Aw" style="color: rgb(17, 85, 204);" id="yui_3_16_0_ym19_1_1495313468159_2779">Prof.
Marks</a> 2. By <a href="http://www.google.com/url?q=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Fmsg10846.html&sa=D&sntz=1&usg=AFQjCNGASOL4Qw0CGGsITQZQUKxbn_SPBg" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.google.com/url?q%3Dhttp%253A%252F%252Fwww.mail-archive.com%252Fwien%2540zeus.theochem.tuwien.ac.at%252Fmsg10846.html%26sa%3DD%26sntz%3D1%26usg%3DAFQjCNGASOL4Qw0CGGsITQZQUKxbn_SPBg&source=gmail&ust=1495399005735000&usg=AFQjCNHa51eWX4EziibKF0lU10dK87Th8A" style="color: rgb(17, 85, 204);" id="yui_3_16_0_ym19_1_1495313468159_2780">Dr.
Delamora</a></font></div>
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2782"><br id="yui_3_16_0_ym19_1_1495313468159_2783">
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2785">To optimize the structure file according to the method suggested by Prof. Marks, I followed the below steps:</font></div>
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2787"><br id="yui_3_16_0_ym19_1_1495313468159_2788">
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<div id="yui_3_16_0_ym19_1_1495313468159_2790"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2791">1. Vol optimization with option 1 in "x optimize" script. It will give optimized volume.</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2792"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2793">2. Using previously optimized structure, I will do here c/a optimization with option 3 from "x optimize". It will give us scaling
for c/a. Updated c/a in the structure file obtained from this step and</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2794"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2795">3. Using previously optimized structure, I will do here b/a A optimization with option 4 from "x optimize". It will give
us scaling for b/a. Used optimized b/a from here in the structure file obtained from this step after a fit.</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2796"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2797"><br id="yui_3_16_0_ym19_1_1495313468159_2798">
</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2799"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2800">Now my first Query is: <br id="yui_3_16_0_ym19_1_1495313468159_2801">
</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2802"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2803">A. Is the final structure file (from step 3) is the well optimised for orthorhombic case?</font></div>
<div id="yui_3_16_0_ym19_1_1495313468159_2804"><span style="font-family: "times new roman", serif; font-size: large;" id="yui_3_16_0_ym19_1_1495313468159_2805">B. Is this correct that the last step will give me a fitted birch Murnaghan EOS? </span><br id="yui_3_16_0_ym19_1_1495313468159_2806">
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<font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2811">For the process mentioned in "x optimize" with option 6 bu <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10846.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10846.html&source=gmail&ust=1495399005735000&usg=AFQjCNH9Gx6fqw2Z9evzmcDYT1JTLolZcw" style="color: rgb(17, 85, 204);" id="yui_3_16_0_ym19_1_1495313468159_2812">Delamora</a>:</font></div>
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<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2817"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2818">In the option 6 you can put one of the mentioned numbers<br id="yui_3_16_0_ym19_1_1495313468159_2819">10, 27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 'a' is varied by -3 0 3, the same for 'b and 'c',</font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2820"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2821"> then you have to fit a curve to these results<br id="yui_3_16_0_ym19_1_1495313468159_2822"></font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2823"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2824"><br id="yui_3_16_0_ym19_1_1495313468159_2825"></font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2826"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2827">My second query is:</font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2828"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2829">Is the fitting process is same for option 6 as for option 2 or 3 or we need to follow different approach?</font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2830"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2831"><br id="yui_3_16_0_ym19_1_1495313468159_2832"></font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2833"><font face="times new roman, serif" size="4" id="yui_3_16_0_ym19_1_1495313468159_2834">Your help will definetly help us to shortout the problem.</font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2835"><font face="times new roman, serif" size="4" id="yui_3_16_0_ym19_1_1495313468159_2836"><br id="yui_3_16_0_ym19_1_1495313468159_2837"></font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2838"><font face="times new roman, serif" size="4" id="yui_3_16_0_ym19_1_1495313468159_2839">Looking forward to hearing from you.</font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2840"><font face="times new roman, serif" size="4" id="yui_3_16_0_ym19_1_1495313468159_2841"><br id="yui_3_16_0_ym19_1_1495313468159_2842"></font></pre>
<pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" id="yui_3_16_0_ym19_1_1495313468159_2843"><font face="times new roman, serif" size="4" id="yui_3_16_0_ym19_1_1495313468159_2844">Regards</font></pre>
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