<div dir="ltr">Is the Fermi energy around -7.5 eV?<div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, May 22, 2014 at 2:30 PM, Pooja Dhorge <span dir="ltr"><<a href="mailto:dhorgepooja@gmail.com" target="_blank">dhorgepooja@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear PWSCF users,<br><br></div><div style="text-align:left">
I got stuck in calculating the correct band structure of graphene
(single layer). Below I am giving my input files. I'm also inserting the
image of band structure that I have got from the below given inputs.<br>
</div><br><div><br></div><div><b>1) <a href="http://cc.scf.in" target="_blank">cc.scf.in</a><u><br></u> </b><br>&control<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix= 'cc'<br>
pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/',<br> outdir='./out'<br>/<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 4.608737,<br> celldm(3) = 4.536666,<br> nat = 2,<br>
ntyp = 1,<br> ecutwfc = 30.D0 ,<br>/<br>&electrons<br> conv_thr = 1.0d-8<br> mixing_beta = 0.7<br>/<br>ATOMIC_SPECIES<br> C 12.00000 C.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS crystal<br> C 0.000000000 0.000000000 0.000000000 1 1 1<br>
C 0.333330000 -0.333330000 0.000000000 1 1 1<br>K_POINTS automatic<br> 22 22 1 0 0 0<br><br><br></div><div><b>2) <a href="http://cc.band.in" target="_blank">cc.band.in</a></b><br><br>&control<br>
calculation='bands'<br>
prefix= 'cc'<br> pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/',<br> outdir='./out'<br>/<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 4.608737,<br> celldm(3) = 4.536666,<br>
nat = 2,<br> ntyp = 1,<br> ecutwfc = 30.D0 ,<br> nbnd = 12,<br>/<br>&ELECTRONS<br>/<br>ATOMIC_SPECIES<br> C 12.00000 C.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS crystal<br> C 0.000000000 0.000000000 0.000000000 1 1 1<br>
C 0.333333333 -0.333333333 0.000000000 1 1 1<br>K_POINTS tpiba_b<br> 4<br> 0.000 0.909 0.0 50<br> 0.000 0.000 0.0 50<br> 0.787 0.000 0.0 50<br> 0.787 0.454 0.0 50<br><br><br></div><div><b>3) <a href="http://cc.bands.in" target="_blank">cc.bands.in</a></b><u><br>
</u><br>&bands<br> prefix = 'cc'<br> outdir = 'out'<br> filband = 'ccbands.dat'<br> lsym=.true.,<br>/<br><br></div><div><b>4) <a href="http://cc.plotband.in" target="_blank">cc.plotband.in</a></b><br>
<br>ccbands.dat<br>-6.0 10<br>ccbands.xmgr<br><a href="http://ccbands.ps" target="_blank">ccbands.ps</a><br>6.255<br>1.0 6.255<br><br></div><div><br></div><div><img style="margin-right:0px" src="cid:ii_hvgp7it01_1461f16cad8031ba" width="413" height="319"><br>
</div><div>I'm unable to find out where it's going wrong, please reply me with possible outcome or my mistake.<br><br></div><div>Thanks in advance.<br><br></div><div>-Regards,<br></div><div> Pooja Dhorge.<br></div>
<div> CSIR-National Chemical Laboratory.<br></div><div> India.<br></div></div>
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Hui Wang<br>School of physics, Henan University of Science and Technology, Henan, China
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