<div dir="ltr"><div>I read it from: <br><a href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf</a><br><br></div>anyway, I need guidance how to find the optimized a, b, c from the process mentioned in the previous email.<br><br> <div class="gmail_extra"><br></div><div class="gmail_extra">Bhamu<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">I did not write notes on cell optimizations, just MSR1a. Swamped.<br><br><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.<wbr>edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" target="_blank">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Oct 12, 2017 17:05, "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Prof. Marks,<br>
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I read your optimization notes for orthorhombic cell and tried to optimize an orthorhombic cell but I could not obtain an optimization plot.
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So I am following the standard procedure as below taken from your suggestion in the mailing list
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg06932.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=CCwrrgUZT3FHbBbTKhyWl219yV58Vhv95TA_U_uQYds&s=3Z2BD0hubIJEMETcqg_8zHYeAIXe5P9S2fezgiH9Zgg&e=" target="_blank">
https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg06932.html</a>) and have a queries:</div>
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<div>The procedure is a four-step task what I am following:</div>
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<div>The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431 >> vol 6785.64777697697 bohr^3.</div>
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1. VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)<br>
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getting below optimized data: <br>
=============================<wbr>=============================<br>
Lowest point on X-axis is = -1.615800<br>
Minimum value of B/A is = 1.455755<br>
Minimum value of ENE is = -339059.104498 Ry<br>
=============================<wbr>=============================<br>
Value of A is = 16.85428 bohr ; 8.91890 Ang<br>
Value of B is = 24.53569 bohr ; 12.98373 Ang<br>
Value of C is = 16.40929 bohr ; 8.68342 Ang<br>
=============================<wbr>=============================<br>
Initial value of B/A is = 1.479663<br>
Conv. Unit Cell Vol = 6785.7557 bohr^3 ; **********Ang^<br>
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2. Volume optimization using option 1 in "x optimize" and then calculating new volume from eplot option.</div>
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<div>Query: Step two is giving optimized volume but I do not know how to calculate lattices parameters from a single volume
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<div>value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)"?</div>
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<div>The original cell volume and lattice parameters are mentioned at the beginning.</div>
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<div>and the new volume from step two is: 6815.3427 bohr^3</div>
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<div>The above same query is for the remaining process:</div>
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<div>3. optimization of C/A <br>
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<div>4. optimization of V.</div>
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<div>*5 At the final step I will do structural relaxation (min_.....).<br>
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<div>Could you please advice me how to proceed?</div>
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<div>Kind regards,</div>
<div>Bhamu<br>
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