<div dir="ltr"><div><div>Dear Toshiharu,<br></div>I just read your input file for Graphene. It mentions only UNIT CELL atom coordinates and dimensions. But how do you expand it to a large monolayer film. I hope I am able to explain my question well. You have to repeat these two coordinates. How do we do this in PWGUI or the i/p file?<br>
<br></div>Regards,<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 27, 2014 at 3:54 PM, Higuchi Toshiharu <span dir="ltr"><<a href="mailto:toshihigu@r7.dion.ne.jp" target="_blank">toshihigu@r7.dion.ne.jp</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div link="blue" vlink="purple" lang="JA"><div><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">Dear C</span><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">hopra</span><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">I am a beginner of ab initio calculation. <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">So, I don’t know how to add a super cell.<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">I am very sorry.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">Toshiharu Higuchi <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:#1f497d" lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;color:#1f497d" lang="EN-US"><u></u> <u></u></span></p><div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0mm 0mm 0mm">
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US"> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <b>On Behalf Of </b>siddheshwar chopra<br>
<b>Sent:</b> Tuesday, May 27, 2014 5:59 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] Graphene_fixed calculation<u></u><u></u></span></p></div><div><div class="h5"><p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<div><div><div><p class="MsoNormal"><span lang="EN-US">Dear Toshiharu,<u></u><u></u></span></p></div><p class="MsoNormal"><span lang="EN-US">I am also working on Graphene; but not using QE. I am a new QE user. Could you please help me in adding desired SUPERCELL for graphene using PWGUI. I understand the :Atomic Species and Atomic positions from your i/p file, but how to add a supercell? <u></u><u></u></span></p>
</div><p class="MsoNormal"><span lang="EN-US">Please help.<u></u><u></u></span></p></div><div><p class="MsoNormal" style="margin-bottom:12.0pt"><span lang="EN-US"><u></u> <u></u></span></p><div><p class="MsoNormal"><span lang="EN-US">On Tue, May 27, 2014 at 2:12 PM, Higuchi Toshiharu <<a href="mailto:toshihigu@r7.dion.ne.jp" target="_blank">toshihigu@r7.dion.ne.jp</a>> wrote:<u></u><u></u></span></p>
<div><div><p class="MsoNormal"><span lang="EN-US">Dear Quantum-ESRESSO users,<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">I would like to calculate the local density of state of graphene and graphene <u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">related materials.<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">Using the following <a href="http://pw.in" target="_blank">pw.in</a> file, I calculated the scf under “occupation = fixed”, <u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">and get the HOMO = -0.8642 eV, and LUMO = -0.6635 eV. This results indicate <u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">that this graphene is an insulator having a band gap of 0.2007 eV.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">However, this model is half-metal having a band gap of 0.0 eV, if I calculated by <u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">this process: (1)SCF (smearing) -> nscf (tetrahedra) -> ProjWFC.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Why will it become the error when I set ‘occupation = fixed’?<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">I would really appreciate if you teach me.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">******************************************************************<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">&CONTROL</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> title = 'Graphene_1A2' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> calculation = 'scf' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> restart_mode = 'from_scratch' ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> outdir = '/home/user/tmp/' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> pseudo_dir = '/home/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> prefix = 'Graphene_1A2' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> verbosity = 'high' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">/</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">&SYSTEM</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> ibrav = 4,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> celldm(1) = 4.6595,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> celldm(3) = 4.0571,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> nat = 2,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> ntyp = 1,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> ecutwfc = 40 ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> ecutrho = 200 ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> nbnd = 150,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> occupations = 'fixed' ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> degauss = 0.02 ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> smearing = 'gaussian' ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> exxdiv_treatment = 'gygi-baldereschi' ,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">/</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">&ELECTRONS</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> electron_maxstep = 100,</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> conv_thr = 1.D-8 ,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">/</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">ATOMIC_SPECIES</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> C 12.01100 C.pz-rrkjus.UPF </span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">ATOMIC_POSITIONS angstrom </span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> C 0.000000000 0.000000000 0.000000000 </span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> C 1.232850116 0.706423116 0.000000000 </span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US">K_POINTS automatic </span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> 40 40 1 1 1 1 </span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">**************************************************************************************</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">Toshiharu Higuchi</span><span lang="EN-US"><u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">University of Tsukuba/ Japan</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">E-Mail: <a href="mailto:toshihigu@r7.dion.ne.jp" target="_blank"><span style="font-family:"MS PGothic"">toshihigu@r7.dion.ne.jp</span></a></span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">**************************************************************************************</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> <u></u><u></u></span></p></div></div><p class="MsoNormal"><span lang="EN-US"><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><u></u><u></u></span></p></div><p class="MsoNormal"><span lang="EN-US"><br><br clear="all"><br>-- <u></u><u></u></span></p>
<div><div><p class="MsoNormal"><b><span style="color:#9900ff" lang="EN-US">Dr. Siddheshwar chopra,</span></b><span style="color:#cc0000" lang="EN-US"><br></span><i><span style="color:#741b47" lang="EN-US">M.Sc., Ph.D (Physics)<br>
Assistant Professor (Physics),</span></i><span lang="EN-US"><u></u><u></u></span></p></div><p class="MsoNormal" style="margin-bottom:12.0pt"><i><span style="color:#741b47" lang="EN-US">Amity University, Noida, India.</span></i><span lang="EN-US"><u></u><u></u></span></p>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><span style="color:rgb(204,0,0)"><span style="color:rgb(153,0,255)"><b>Dr. Siddheshwar chopra,</b></span><br>
</span><span style="color:rgb(116,27,71)"><i>M.Sc., Ph.D (Physics)<br>Assistant Professor (Physics),<br></i></span></div><span style="color:rgb(116,27,71)"><i>Amity University, Noida, India.</i></span><span style="color:rgb(116,27,71)"><i><br>
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