<div dir="ltr"><div>Sorry for reviving the post. Can I please get attention of developers regarding the issue?<br><br></div>Thanks.<br></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Nov 29, 2016 at 2:23 PM Protik Das &lt;<a href="mailto:protik77@gmail.com">protik77@gmail.com</a>&gt; wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg">I tried with supercells, but that does not work either. Only the lattice vectors get multiplied with number of unit cells in respective direction.<br class="gmail_msg"></div><br class="gmail_msg"><div class="gmail_quote gmail_msg"><div dir="ltr" class="gmail_msg">On Tue, Nov 29, 2016 at 2:04 PM Tristan Maxson &lt;<a href="mailto:tgmaxson@gmail.com" class="gmail_msg" target="_blank">tgmaxson@gmail.com</a>&gt; wrote:<br class="gmail_msg"></div><blockquote class="gmail_quote gmail_msg" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg"><div class="gmail_default gmail_msg" style="font-family:monospace,monospace">This cell does appear to have caused a problem, it is possible that surfaces() expects a different type of cell?  I see that it is expecting a conventional cell, not a primitive cell from the documentation.</div></div><div dir="ltr" class="gmail_msg"><div class="gmail_default gmail_msg" style="font-family:monospace,monospace"><br class="gmail_msg"><br class="gmail_msg">Tristan Maxson</div></div><div class="gmail_extra gmail_msg"><br class="gmail_msg"><div class="gmail_quote gmail_msg">On Tue, Nov 29, 2016 at 4:42 PM, Protik Das via ase-users <span dir="ltr" class="gmail_msg">&lt;<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&gt;</span> wrote:<br class="gmail_msg"><blockquote class="gmail_quote gmail_msg" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg"><div class="gmail_msg"><div class="gmail_msg">Hi Dr. Larsen,<br class="gmail_msg"><br class="gmail_msg"></div>In fact I am trying to figure out whether it&#39;s correct or not.<br class="gmail_msg"><br class="gmail_msg"></div>For example when I create a surface (0 23 27) with 1 layer, the c lattice vector is only 0.16489 angstrom. Which does not make sense to me. For more common surfaces the c vectors are more than 2 angstroms. If I increase the number of layers, the c vectors become more reasonable. But the number of atoms in the unit cell increases substantially which makes it difficult to simulate.<br class="gmail_msg"></div><div class="m_5711090493484585454m_-7732991793719360106HOEnZb gmail_msg"><div class="m_5711090493484585454m_-7732991793719360106h5 gmail_msg"><br class="gmail_msg"><div class="gmail_quote gmail_msg"><div dir="ltr" class="gmail_msg">On Tue, Nov 29, 2016 at 1:28 PM Ask Hjorth Larsen &lt;<a href="mailto:asklarsen@gmail.com" class="gmail_msg" target="_blank">asklarsen@gmail.com</a>&gt; wrote:<br class="gmail_msg"></div><blockquote class="gmail_quote gmail_msg" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Protik<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
2016-11-29 21:36 GMT+01:00 Protik Das via ase-users<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&lt;<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&gt;:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; Unfortunately this is my first work with quartz too.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; I am using the structure from here:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; <a href="https://materialsproject.org/materials/mp-559091/" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">https://materialsproject.org/materials/mp-559091/</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; I have tried up to 30 layers. It seems the b lattice vector remains the<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; same.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; The lattice vectors for the first 20 layers without adding any vacuum in the<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; z-direction are:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.16489741510638289)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.32979483021276579)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.49469224531915179)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.65958966042553158)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.82448707553193601)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 0.98938449063830358)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.1542819057446709)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.3191793208510632)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.4840767359574307)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.648974151063872)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.8138715661702149)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 1.9787689812766072)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.1436663963829989)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.3085638114893419)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.4734612265957834)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.6383586417021263)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.8032560568085185)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 2.9681534719148615)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 3.1330508870213025)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; (5.112298, 241.75895414589255, 3.297948302127744)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; I may have to find another tool for the purpose.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
Is it not correct?  Which result do you expect and why?<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
Best regards<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
Ask<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; On Tue, Nov 29, 2016 at 12:03 AM Niels Bendtsen Halck &lt;<a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a>&gt; wrote:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; I am afraid that I am not familiar with quartz at all.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; The surface cutter tool does sometimes have a preference for making odd<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; unit cell shapes and this is a very high index surface.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Are you sure about your bulk structure though? I googled a bit and could<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; not find that particular structure.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; You should probably add more layers and the unit cell can sometimes change<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; as a funciton of layers.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Sincerely<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Niels Bendtsen Halck<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Postdoc<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; DTU Energy<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Bygning 309<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 2800 Kgs. Lyngby<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; <a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; ________________________________________<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Fra: Protik Das [<a href="mailto:protik77@gmail.com" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">protik77@gmail.com</a>]<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Sendt: 28. november 2016 22:09<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Til: Niels Bendtsen Halck<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Cc: <a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Emne: Re: [ase-users] Creating non-common surface using ASE surface<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; function<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Thanks! I think the conversation mentioned in the file is correct.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Now I am having another issue. I am trying to create a ST-cut surface of<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Beta Quartz. The miller index for ST-cut is (0 23 -23 27). I converted the<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 4-index to 3-index which is (0 23 27). I tried to create a surface using the<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; surface function. But it seems the lattice constants of the surface is very<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; unusual. They are: (5.11, 241.759, 0.16). Is this a bug or am I missing<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; something? Any help regarding this is really appreciated.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; The code I used to generate the surface is:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; import ase.io.vasp as vp<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; from pymatgen.io.ase import AseAtomsAdaptor as pmg<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; b_qrtz=&#39;beta_quartz_bulk.vasp&#39;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; b_bottom = vp.read_vasp(b_qrtz)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; b_bot_q=surface(b_bottom, indices=(0, 23, 27), layers=1)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; vp.write_vasp(&#39;beta_quartz_surf.vasp&#39;, b_bot_q, label=&#39;beta quartz (0 23<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 27) surface&#39;,direct=False,sort=True, vasp5=True)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; b_surf_pmg=pmg.get_structure(b_bot_q)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; print(b_surf_pmg.lattice.abc)<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; The bulk POSCAR that I read named beta_quartz_bulk.vasp is:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Si4 O8<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 1.0<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 5.112298 0.000000 0.000000<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; -2.556149 4.427380 0.000000<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.000000 0.000000 8.629591<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Si O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 4 8<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; direct<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.666667 0.333333 0.062783 Si<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.666667 0.333333 0.437217 Si<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.333333 0.666667 0.937217 Si<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.333333 0.666667 <a href="tel:0562-783" value="+880562783" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">0.562783</a> Si<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.000000 0.579353 0.000000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.420647 0.000000 0.500000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.579353 0.579353 0.500000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.579353 0.000000 0.000000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.000000 0.420647 0.500000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.666667 0.333333 0.250000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.333333 0.666667 0.750000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 0.420647 0.420647 0.000000 O<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; On Mon, Nov 28, 2016 at 12:02 AM Niels Bendtsen Halck<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; &lt;<a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a>&lt;mailto:<a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a>&gt;&gt; wrote:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; I presume the structure is a hexagonal unit cell.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; You can convert between the 3 index miller notation and hte 4 index<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; miller-bravais notation.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; My quick google search gave me a nice example<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; <a href="http://www.labosoft.com.pl/download/hex.pdf" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">http://www.labosoft.com.pl/download/hex.pdf</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; However, I would encourage you to maybe find a more credible source.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Postdoc<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; DTU Energy<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Bygning 309<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; 2800 Kgs. Lyngby<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; <a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a>&lt;mailto:<a href="mailto:ntben@dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ntben@dtu.dk</a>&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; ________________________________________<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Fra:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; <a href="mailto:ase-users-bounces@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users-bounces@listserv.fysik.dtu.dk</a>&lt;mailto:<a href="mailto:ase-users-bounces@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users-bounces@listserv.fysik.dtu.dk</a>&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; [<a href="mailto:ase-users-bounces@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users-bounces@listserv.fysik.dtu.dk</a>&lt;mailto:<a href="mailto:ase-users-bounces@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users-bounces@listserv.fysik.dtu.dk</a>&gt;]<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; p&amp;#229; vegne af Protik Das via ase-users<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; [<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&lt;mailto:<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&gt;]<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Sendt: 27. november 2016 21:36<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Til:<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; <a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&lt;mailto:<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a>&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Emne: [ase-users] Creating non-common surface using ASE surface function<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Hi ASE-users,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; I am trying to create a non-common surface using surface function of ASE.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; The surface have miller indices (0 1 -1 1). But the surface function does<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; not take 4 indices as argument. Does anyone have experience of creating a<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; surface with 4-index Miller index? Your help is really appreciated.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Thanks.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; --<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Protik Das,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; ECE Graduate Student,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; LATTE (<a href="http://latte.ece.ucr.edu" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">http://latte.ece.ucr.edu</a>),<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; University of California, Riverside.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; --<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; Protik Das,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; ECE Graduate Student,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; LATTE (<a href="http://latte.ece.ucr.edu" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">http://latte.ece.ucr.edu</a>),<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;&gt; University of California, Riverside.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; --<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; Protik Das,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; ECE Graduate Student,<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; LATTE (<a href="http://latte.ece.ucr.edu" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">http://latte.ece.ucr.edu</a>),<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; University of California, Riverside.<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt;<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; _______________________________________________<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; ase-users mailing list<br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; <a href="mailto:ase-users@listserv.fysik.dtu.dk" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
&gt; <a href="https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users" rel="noreferrer" class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg" target="_blank">https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users</a><br class="m_5711090493484585454m_-7732991793719360106m_-636652538678815305gmail_msg gmail_msg">
</blockquote></div><div dir="ltr" class="gmail_msg">-- <br class="gmail_msg"></div><div data-smartmail="gmail_signature" class="gmail_msg"><div dir="ltr" class="gmail_msg">Protik Das,<br class="gmail_msg">ECE Graduate Student,<br class="gmail_msg">LATTE <span class="gmail_msg"><font color="#888888" class="gmail_msg"><span class="gmail_msg">(</span><a class="gmail_msg">http://latte.ece.<span class="gmail_msg">ucr.edu</span></a><span class="gmail_msg">)</span></font></span>,<br class="gmail_msg">University of California, Riverside.</div></div>
</div></div><br class="gmail_msg">_______________________________________________<br class="gmail_msg">
ase-users mailing list<br class="gmail_msg">
<a href="mailto:ase-users@listserv.fysik.dtu.dk" class="gmail_msg" target="_blank">ase-users@listserv.fysik.dtu.dk</a><br class="gmail_msg">
<a href="https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users" rel="noreferrer" class="gmail_msg" target="_blank">https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users</a><br class="gmail_msg"></blockquote></div><br class="gmail_msg"></div>
</blockquote></div><div dir="ltr" class="gmail_msg">-- <br class="gmail_msg"></div><div data-smartmail="gmail_signature" class="gmail_msg"><div dir="ltr" class="gmail_msg">Protik Das,<br class="gmail_msg">ECE Graduate Student,<br class="gmail_msg">LATTE <span class="gmail_msg"><font color="#888888" class="gmail_msg"><span class="gmail_msg">(</span><a class="gmail_msg">http://latte.ece.<span class="gmail_msg">ucr.edu</span></a><span class="gmail_msg">)</span></font></span>,<br class="gmail_msg">University of California, Riverside.</div></div></blockquote></div><div dir="ltr">-- <br></div><div data-smartmail="gmail_signature"><div dir="ltr">Protik Das,<br>ECE Graduate Student,<br>LATTE <span><font color="#888888"><span>(</span><a>http://latte.ece.<span>ucr.edu</span></a><span>)</span></font></span>,<br>University of California, Riverside.</div></div>