<div dir="ltr"><div><div>Dear Toshiharu,<br></div>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? <br>
</div>Please help.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 27, 2014 at 2:12 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 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<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' ,<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' ,<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' ,<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/' ,<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/' ,<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' ,<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' ,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" 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<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,<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,<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,<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,<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,<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 ,<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 ,<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,<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' ,<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 ,<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' ,<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' ,<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 style="font-size:10.0pt;font-family:"MS UI Gothic"">/<u></u><u></u></span></p><p class="MsoNormal">
<span style="font-size:10.0pt;font-family:"MS UI Gothic"" lang="EN-US"> &ELECTRONS<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,<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 ,<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"MS UI Gothic"" 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<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 <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 <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 <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 <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 <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 <u></u><u></u></span></p><p class="MsoNormal"><span style="font-family:"Times New Roman","serif"" 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">**************************************************************************************<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<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<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><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial","sans-serif"" lang="EN-US">**************************************************************************************<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p></div></div><br>_______________________________________________<br>
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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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