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</o:shapelayout></xml><![endif]--></head><body lang=JA link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear Quantum-ESRESSO users,<o:p></o:p></span></p><p class=MsoNormal><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><span lang=EN-US>related materials.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Using the following pw.in file, I calculated the scf under “occupation = fixed”, <o:p></o:p></span></p><p class=MsoNormal><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><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><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><span lang=EN-US>this process: (1)SCF (smearing) -> nscf (tetrahedra) -> ProjWFC.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Why will it become the error when I set ‘occupation = fixed’?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>I would really appreciate if you teach me.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>******************************************************************<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>&CONTROL<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> title = 'Graphene_1A2' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> calculation = 'scf' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> restart_mode = 'from_scratch' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> outdir = '/home/user/tmp/' ,<o:p></o:p></span></p><p class=MsoNormal><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/' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> prefix = 'Graphene_1A2' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> verbosity = 'high' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> &SYSTEM<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ibrav = 4,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> celldm(1) = 4.6595,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> celldm(3) = 4.0571,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> nat = 2,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ntyp = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ecutwfc = 40 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> ecutrho = 200 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> nbnd = 150,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> occupations = 'fixed' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> degauss = 0.02 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> smearing = 'gaussian' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> exxdiv_treatment = 'gygi-baldereschi' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> </span><span style='font-size:10.0pt;font-family:"MS UI Gothic"'>/<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> &ELECTRONS<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> electron_maxstep = 100,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> conv_thr = 1.D-8 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>ATOMIC_SPECIES<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 12.01100 C.pz-rrkjus.UPF <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>ATOMIC_POSITIONS angstrom <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 0.000000000 0.000000000 0.000000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> C 1.232850116 0.706423116 0.000000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'>K_POINTS automatic <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"MS UI Gothic"'> 40 40 1 1 1 1 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:"Times New Roman","serif"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>**************************************************************************************<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>Toshiharu Higuchi<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>University of Tsukuba/ Japan<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>E-Mail: <a href="mailto:toshihigu@r7.dion.ne.jp"><span style='font-family:"MS PGothic"'>toshihigu@r7.dion.ne.jp</span></a><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Arial","sans-serif"'>**************************************************************************************<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>