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<p>Thank you Prof. Blaha</p>
<p>It takes a bit of time, but at least I will understand either shrinkage or expansion of lattice is more energetically favorable. </p>
<p>Best regards</p>
<p>Ali </p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> 04 February 2020 15:20:20<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Volume optimization</font>
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<div class="PlainText">I'd guess you have experimental "a" lattice constants and in epitaxial
<br>
growth you want to optimize "c" ??? Otherwise it does not work for <br>
hexagonal symmetry.<br>
<br>
It is a very difficult task: You have to edit case.struct yourself and <br>
change c, run a scf cycle and save.<br>
Make another change and run another scf cycle.<br>
<br>
Compare the energies and calculate yourself the optimal "c".<br>
<br>
There is no "click + core-dump" button for a 1D optimization.<br>
<br>
On 2/4/20 12:18 PM, Ali Baghizhadeh wrote:<br>
> Dear Wien2k users<br>
> <br>
> I am working on a hexagonal structure of YMnO3 epitaxial thin film. I <br>
> have experimental c-constant for different substrates, and I like to <br>
> estimate a-constant from DFT (assuming a unit cell similar to bulk one). <br>
> Looking at Optimize option, I could not figure out how to fix “c” and <br>
> relax “a”. Seems I can either optimize volume or c/a ratio or both, not <br>
> c or a alone. Is there any way to proceed with this calculation? Would <br>
> it be more rational if I relax atomic positions first, with experimental <br>
> c-constant and theoretical a-constant?<br>
> <br>
> Thank you in advance<br>
> <br>
> Ali<br>
> <br>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
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