<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2767"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2768">Dear Wien2k users,</font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2769"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2770"><br id="yui_3_16_0_ym19_1_1495313468159_2771"></font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2772"><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><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2774"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2775"><br id="yui_3_16_0_ym19_1_1495313468159_2776"></font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2777"><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><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2781"><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"></font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2784"><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><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2786"><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"></font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2789"><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"></div></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2807"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2808"><br id="yui_3_16_0_ym19_1_1495313468159_2809"></font></div><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2810"><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><div style="font-family: arial, sans-serif; font-size: 12.8px; color: rgb(68, 68, 68);" id="yui_3_16_0_ym19_1_1495313468159_2813"><font size="4" face="times new roman, serif" id="yui_3_16_0_ym19_1_1495313468159_2814"><br id="yui_3_16_0_ym19_1_1495313468159_2815"></font></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.8px;" dir="ltr" id="yui_3_16_0_ym19_1_1495313468159_2816"><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></div><div></div><div id="yui_3_16_0_ym19_1_1495313468159_2845"> </div><div class="signature" id="yui_3_16_0_ym19_1_1495313468159_2846"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif" data-id="7efe562f-5d5a-de3c-cd45-beef000f9334"></span></font><hr style="width:100%;height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></body></html>