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</o:shapelayout></xml><![endif]--></head><body lang=JA link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Dear C</span><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>hopra</span><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>I am a beginner of ab initio calculation. <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>So, I don’t know how to add a super cell.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>I am very sorry.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Toshiharu Higuchi <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;color:#1F497D'><o:p> </o:p></span></p><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0mm 0mm 0mm'><p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <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<o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><div><div><p class=MsoNormal><span lang=EN-US>Dear Toshiharu,<o:p></o:p></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? <o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US>Please help.<o:p></o:p></span></p></div><div><p class=MsoNormal style='margin-bottom:12.0pt'><span lang=EN-US><o:p> </o:p></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:<o:p></o:p></span></p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>Dear Quantum-ESRESSO users,<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>I would like to calculate the local density of state of graphene and graphene <o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>related materials.<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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”, <o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>and get the HOMO = -0.8642 eV, and LUMO = -0.6635 eV. This results indicate <o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>that this graphene is an insulator having a band gap of 0.2007 eV.<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>However, this model is half-metal having a band gap of 0.0 eV, if I calculated by <o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>this process: (1)SCF (smearing) -> nscf (tetrahedra) -> ProjWFC.<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>Why will it become the error when I set ‘occupation = fixed’?<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>I would really appreciate if you teach me.<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>******************************************************************<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>&CONTROL</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> title = 'Graphene_1A2' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> calculation = 'scf' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> restart_mode = 'from_scratch' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> outdir = '/home/user/tmp/' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> pseudo_dir = '/home/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> prefix = 'Graphene_1A2' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> verbosity = 'high' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>/</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>&SYSTEM</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ibrav = 4,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> celldm(1) = 4.6595,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> celldm(3) = 4.0571,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> nat = 2,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ntyp = 1,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ecutwfc = 40 ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ecutrho = 200 ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> nbnd = 150,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> occupations = 'fixed' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> degauss = 0.02 ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> smearing = 'gaussian' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> exxdiv_treatment = 'gygi-baldereschi' ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>/</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>&ELECTRONS</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> electron_maxstep = 100,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> conv_thr = 1.D-8 ,</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>/</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>ATOMIC_SPECIES</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 12.01100 C.pz-rrkjus.UPF </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>ATOMIC_POSITIONS angstrom </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 0.000000000 0.000000000 0.000000000 </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 1.232850116 0.706423116 0.000000000 </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>K_POINTS automatic </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> 40 40 1 1 1 1 </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US> <o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>**************************************************************************************</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>Toshiharu Higuchi</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>University of Tsukuba/ Japan</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>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><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>**************************************************************************************</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US> <o:p></o:p></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">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><o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US><br><br clear=all><br>-- <o:p></o:p></span></p><div><div><p class=MsoNormal><b><span lang=EN-US style='color:#9900FF'>Dr. Siddheshwar chopra,</span></b><span lang=EN-US style='color:#CC0000'><br></span><i><span lang=EN-US style='color:#741B47'>M.Sc., Ph.D (Physics)<br>Assistant Professor (Physics),</span></i><span lang=EN-US><o:p></o:p></span></p></div><p class=MsoNormal style='margin-bottom:12.0pt'><i><span lang=EN-US style='color:#741B47'>Amity University, Noida, India.</span></i><span lang=EN-US><o:p></o:p></span></p></div></div></div></body></html>