<html><head></head><body><div class="ydpbfd36b91yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:10px;"><div></div>
<div><br></div><div dir="ltr" data-setdir="false">Thanks <span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Dominik!</span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br></span></span></div><div dir="ltr" data-setdir="false">The awin parameter is confusing to me for the 1d and 2d system. For a CNT calculation using unit cell (with large enough vacuum space), is awin the diameter of nanotube?</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">J. Tong</div><div dir="ltr" data-setdir="false"><br></div>
</div><div id="ydp42f8fb2cyahoo_quoted_4423557033" class="ydp42f8fb2cyahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
On Tuesday, July 7, 2020, 04:37:48 AM EDT, <dv009200@fh-muenster.de> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div dir="ltr">If your CNT has already enough vacuum space in x and y direction so that<br clear="none">periodic images won't interact which each other you don't need to repeat<br clear="none">your cell in that directions.<br clear="none">This is 'only' a Bachelor thesis but it might help you getting started:<br clear="none"><a shape="rect" href="http://web.mit.edu/janetryu/Public/finalthesis.pdf" rel="nofollow" target="_blank">http://web.mit.edu/janetryu/Public/finalthesis.pdf</a><br clear="none"><br clear="none">For the meaning of the input parameters you can check the average.f90 file<br clear="none">normally there is a satisfactorily explanation.<br clear="none"><br clear="none">Best regards<br clear="none"><br clear="none">Dominik<br clear="none"><br clear="none"><br clear="none">Dominik Voigt<br clear="none">PhD Student University of Applied Sciences Münster<br clear="none">Department of Physical Chemistry<div class="ydp42f8fb2cyqt7468599501" id="ydp42f8fb2cyqtfd79640"><br clear="none"><br clear="none">> Dear All<br clear="none">> I tried to use QE to compute the work function for some metallic single<br clear="none">> wall nanotubes. I studied the workfunction example provided by the QE<br clear="none">> code, and searched in the QE user archives where I found some useful<br clear="none">> descriptions on the calculation of work function, but I am still confused<br clear="none">> with the calculation and the average procedure for the general 1D and 2D<br clear="none">> systems. My specific questions are:<br clear="none">> 1. should I construct a supercell to perform the calculation? For nanotube<br clear="none">> (1D system), assuming that the z-direction is periodic, should I<br clear="none">> construct a supercell by repeating in one of the other directions (x, or<br clear="none">> y)?<br clear="none">> 2. When performing planar average, I am confused the awin parameter. For<br clear="none">> the supercell, is awin the distance between the two nearest neighboring<br clear="none">> nanobtubes?<br clear="none">> 3. For a 2D system, for example a mono-layer graphene, how do I define<br clear="none">> awin?<br clear="none">> Thank you for your help!<br clear="none">><br clear="none">> J. Tong<br clear="none">> Master Student, Chemistry DepartmentHenan Normal<br clear="none">> University_______________________________________________</div><br clear="none">> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">> users mailing list <a shape="rect" href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a><br clear="none">> <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none"><br clear="none"><br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">users mailing list <a shape="rect" href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div>
</div>
</div></body></html>