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.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Oct 12, 2020, 08:34 Brik Hamida <hmd.b...@gmail.com> wrote: > Hi > > 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. > > best regards > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GOghCgX3UefSKpUbaX6F7HBV_aL0F5AV1o4pJTL9QvQ3Z6cRl0hBoXTQUSKh4r42VNXuyA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GOghCgX3UefSKpUbaX6F7HBV_aL0F5AV1o4pJTL9QvQ3Z6cRl0hBoXTQUSKh4r6OdpMhJQ$ >
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