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<p>Dear 宋克楠,</p>
<p>your grid+supercell in incommensurate with the Dirac point, so
its position in energy is not constrained, using a grid which a
multiple of 3 may fix the issue, however there could be another
cause. Your cell has a lot of vacuum space, with the PBE
functional, you sometimes get a wandering electron which ruins the
band structure, reducing the vacuum space to about 7Å maximum
would fix it.</p>
<p>hth<br>
</p>
<div class="moz-cite-prefix">On 02/09/2024 02:54, 宋克楠 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:3c477beb-3133-41a6-92e4-f704ca37cf71.songkn@bgi-graphene.com">
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<div style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;">
<div
style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span>Dear
All,</span></div>
<div
style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span><br>
</span></div>
<div
style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span><span>I
am running a test calculation for the band structure of
the pristine monolayer graphene with 4×4×1<br>
</span></span>
<div style="clear:both;"> supercell through Quantum Espresso
(QE).<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">This is my input file.<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">&CONTROL<br>
</div>
<div style="clear:both;"> title = 'SLG_441',<br>
</div>
<div style="clear:both;"> calculation = 'scf',<br>
</div>
<div style="clear:both;"> restart_mode = 'from_scratch',<br>
</div>
<div style="clear:both;"> pseudo_dir = './'<br>
</div>
<div style="clear:both;">/<br>
</div>
<div style="clear:both;">&SYSTEM<br>
</div>
<div style="clear:both;"> ibrav = 0,<br>
</div>
<div style="clear:both;"> nat = 32,<br>
</div>
<div style="clear:both;"> ntyp = 1,<br>
</div>
<div style="clear:both;"> ecutwfc = 50,<br>
</div>
<div style="clear:both;"> ecutrho = 200,<br>
</div>
<div style="clear:both;"> nbnd = 156,<br>
</div>
<div style="clear:both;"> occupations = 'smearing',<br>
</div>
<div style="clear:both;"> degauss = 1d-9,<br>
</div>
<div style="clear:both;"> smearing = 'gaussian'<br>
</div>
<div style="clear:both;">/<br>
</div>
<div style="clear:both;">&ELECTRONS<br>
</div>
<div style="clear:both;"> electron_maxstep = 100,<br>
</div>
<div style="clear:both;"> conv_thr = 1.0d-9,<br>
</div>
<div style="clear:both;"> mixing_mode = 'plain',<br>
</div>
<div style="clear:both;"> mixing_beta = 0.8d0,<br>
</div>
<div style="clear:both;"> diagonalization = 'david'<br>
</div>
<div style="clear:both;">/<br>
</div>
<div style="clear:both;">&IONS<br>
</div>
<div style="clear:both;"> ion_positions = 'from_input'<br>
</div>
<div style="clear:both;">/<br>
</div>
<div style="clear:both;">&CELL<br>
</div>
<div style="clear:both;"> cell_dynamics = 'none'<br>
</div>
<div style="clear:both;">/<br>
</div>
<div style="clear:both;">ATOMIC_SPECIES<br>
</div>
<div style="clear:both;"> C 12.0
C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div style="clear:both;">CELL_PARAMETERS (angstrom)<br>
</div>
<div style="clear:both;"> 9.8400000000 0.0000000000
0.0000000000<br>
</div>
<div style="clear:both;"> -4.9200000000 8.5216901054
0.0000000000<br>
</div>
<div style="clear:both;"> 0.0000000000 0.0000000000
23.4000000000<br>
</div>
<div style="clear:both;">ATOMIC_POSITIONS (angstrom)<br>
</div>
<div style="clear:both;">C 0.0000000000 0.0000000000
11.7000000000<br>
</div>
<div style="clear:both;">C 1.2300000367 0.7101408633
11.7000000000<br>
</div>
<div style="clear:both;">C -1.2300000000 2.1304225263
11.7000000000<br>
</div>
<div style="clear:both;">C 0.0000000367 2.8405633896
11.7000000000<br>
</div>
<div style="clear:both;">C -2.4600000000 4.2608450527
11.7000000000<br>
</div>
<div style="clear:both;">C -1.2299999633 4.9709859160
11.7000000000<br>
</div>
<div style="clear:both;">C -3.6900000000 6.3912675790
11.7000000000<br>
</div>
<div style="clear:both;">C -2.4599999633 7.1014084423
11.7000000000<br>
</div>
<div style="clear:both;">C 2.4600000000 0.0000000000
11.7000000000<br>
</div>
<div style="clear:both;">C 3.6900000367 0.7101408633
11.7000000000<br>
</div>
<div style="clear:both;">C 1.2300000000 2.1304225263
11.7000000000<br>
</div>
<div style="clear:both;">C 2.4600000367 2.8405633896
11.7000000000<br>
</div>
<div style="clear:both;">C 0.0000000000 4.2608450527
11.7000000000<br>
</div>
<div style="clear:both;">C 1.2300000367 4.9709859160
11.7000000000<br>
</div>
<div style="clear:both;">C -1.2300000000 6.3912675790
11.7000000000<br>
</div>
<div style="clear:both;">C 0.0000000367 7.1014084423
11.7000000000<br>
</div>
<div style="clear:both;">C 4.9200000000 0.0000000000
11.7000000000<br>
</div>
<div style="clear:both;">C 6.1500000367 0.7101408633
11.7000000000<br>
</div>
<div style="clear:both;">C 3.6900000000 2.1304225263
11.7000000000<br>
</div>
<div style="clear:both;">C 4.9200000367 2.8405633896
11.7000000000<br>
</div>
<div style="clear:both;">C 2.4600000000 4.2608450527
11.7000000000<br>
</div>
<div style="clear:both;">C 3.6900000367 4.9709859160
11.7000000000<br>
</div>
<div style="clear:both;">C 1.2300000000 6.3912675790
11.7000000000<br>
</div>
<div style="clear:both;">C 2.4600000367 7.1014084423
11.7000000000<br>
</div>
<div style="clear:both;">C 7.3800000000 0.0000000000
11.7000000000<br>
</div>
<div style="clear:both;">C 8.6100000367 0.7101408633
11.7000000000<br>
</div>
<div style="clear:both;">C 6.1500000000 2.1304225263
11.7000000000<br>
</div>
<div style="clear:both;">C 7.3800000367 2.8405633896
11.7000000000<br>
</div>
<div style="clear:both;">C 4.9200000000 4.2608450527
11.7000000000<br>
</div>
<div style="clear:both;">C 6.1500000367 4.9709859160
11.7000000000<br>
</div>
<div style="clear:both;">C 3.6900000000 6.3912675790
11.7000000000<br>
</div>
<div style="clear:both;">C 4.9200000367 7.1014084423
11.7000000000<br>
</div>
<div style="clear:both;">K_POINTS automatic<br>
</div>
<div style="clear:both;">11 11 1 1 1 1<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">I am using
C.pbe-n-kjpaw_psl.1.0.0.UPF pseudopotential with the
details below.<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">Origin: PS Library<br>
</div>
<div style="clear:both;">Author: ADC <br>
</div>
<div style="clear:both;">Generated using "atomic" code by A.
Dal Corso v.6.3<br>
</div>
<div style="clear:both;">Pseudopotential type: PAW <br>
</div>
<div style="clear:both;">Functional type: PBE<br>
</div>
<div style="clear:both;">Non Linear Core Correction<br>
</div>
<div style="clear:both;">Scalar relativistic<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">I found that the Dirac point is
located 0.027 eV above the Fermi energy level, shown in
the figure blow. Obviously, it is not correct.<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">Is the problem from the
pseudopotential?<br>
</div>
<div style="clear:both;"><br>
</div>
<div style="clear:both;">Would anyone please give me some
suggestions on my input file and recommend a proper
pseudopotential to me?<br>
</div>
<div style="clear:both;"><br>
</div>
<div><span>Thank you in advance.</span></div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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