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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt'>Dear QE users,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>I am working on metal doped graphene and I would like to know the correct way of setting up the K-point grid for scf and nscf calculation.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>For scf, I have used:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>K_POINTS {automatic}<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'> 6 6 1 0 0 0<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>But for nscf, I am not sure, will shifting x y directions gives better result?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>K_POINTS {automatic}<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'> 6 6 1 1 1 0<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>I have read P. E. Bloechl et al, PRB49, 16223 (1994) but I cannot get a clear picture.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>Thanks,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'>Rolly Ng<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt'>PhD, Research Fellow,<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt'>Department of Physics and Materials Science,<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt'>City University of Hong Kong<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt'>Tel: +852 3442 4000<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt'>Fax:+852 3442 0538<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>