<html><head></head><body><div class="ydpabf7622ayahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div><div>Dear Prof. Peter and Users,</div><div><br></div><div>Still on STM, I have a question regarding case.in3d, please what is the <span><span>unit of the start and end value in the case.in3d file</span></span>? For example, I have a test case with a vacuum of about 13 Angstrom. What should be my start value (<span>value above the surface atom</span>) and end value (<span>value around middle of vacuum</span>)? Also in the UG page 172, section 18.5 it's mentioned that "<span><b><font color="#5b8828">Optionally one can simulate a constant current STM image, where a height profile (above a surface slab) corresponding to a specific electron density value can be extracted from the case.xsf-file and written into case stm.xsf-file</font></b>." extraction of the electron density is it automatic it should be done manually, and which file case.xsf or case_stm.xsf should be use the plotting? <br></span></div><div><span><br></span></div><div><span>Thanks a lot for your time.</span></div><div><span><br></span></div><div><span>With kind regards.<br></span></div><p style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal <br></i></font></b></p></div>
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On Friday, December 7, 2018, 3:20:56 PM GMT+8, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">STM simulations make only sense for a surface. You cannot make STM for a <br clear="none">bulk ???<br clear="none"><br clear="none">3ddens does not include tip vibrations, but is very fast and <br clear="none">conveniently lets you choose the best hight above the surface to <br clear="none">reproduce experimental images.<br clear="none"><br clear="none">Be careful with the STM mode of lapw5 in cases with angles differing <br clear="none">from 90 degrees !<br clear="none"><br clear="none">STM simulations are always a bit of an art, because the quality of the <br clear="none">experimental STM images changes a lot with group / time / ....<br clear="none"><br clear="none"><div class="yqt6045297443" id="yqtfd50023"><br clear="none">Am 07.12.2018 um 03:32 schrieb Lawal Mohammed:<br clear="none">> Dear Developers and Users,<br clear="none">> <br clear="none">> I need some advice on using the 3ddens program. My interest is to <br clear="none">> simulate STM image of a 3D system to compare with our experimental results.<br clear="none">> My questions are:<br clear="none">> <br clear="none">> Whether it's possible for 3D system.<br clear="none">> What determine the size of the grid points?<br clear="none">> Do I have to edit any file in my case directory before x 3ddens -XX?<br clear="none">> <br clear="none">> I want to test run using TiC, what are the general tips? Any hint is <br clear="none">> highly appreciated.<br clear="none">> <br clear="none">> Thanks a lot for your time.<br clear="none">> <br clear="none">> With kind regards.<br clear="none">> <br clear="none">> */Lawal</div><br clear="none">> /*<br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <br clear="none"><a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- " target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt6045297443" id="yqtfd59881"><br clear="none"></div></div></div>
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