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<p class="MsoNormal">Hi all,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m trying to calculate the DOS of graphene, but no matter what functional and pseudopotential I use, I keep getting DOS=0 about 1.4eV around Fermi level , even though the bands calculation can get the Dirac point at K point, showing the
conduction band is touching the valence bands, so graphene is a semi-metal. I used occupation=tetrahedra in the nscf calculation to calculate DOS, while occupation=smearing to calculate bands. Should I use occupation= smearing instead? How do I get a reasonable
DOS? (I used a super-cell with one layer of graphene in the bottom, and enough vacuum. I hope that’s not a problem)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Rain<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">University of North Dakota<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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