<div dir="auto">Obviously you cannot optimize "c", this is not meaningful. You will need to vary a=b carefully by hand (not automated), use something like excel or sheets to plot the energy and also varying the internal parameters (MSR1a or perhaps PORT). Be careful in your choice of symmetry as some 2D materials have rumples along c.<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">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 12, 2020, 08:34 Brik Hamida <<a href="mailto:hmd.brik@gmail.com">hmd.brik@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<div><br></div><div>I m working on 2D material ( a=b and the vacuum is along z direction )  Can you help me how I can optimize the structure?. I think  that is  not the same steps already used for  the bulk .thanks.</div><div><br></div><div>best regards</div>
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