<div dir="ltr">Dear
Jibiao ,<div><br></div><div>the input looks OK (3 types of atoms and 8 atoms in total) but your k-grid is very coarse. For graphene I usually use a grid of 33 33 1 0 0 0 or finer. To see if the individual atoms are accounted for you can project the bands onto the DOS (PDOS) using projwfc.x which will give you atom and orbital resolved DOS!</div><div><br></div><div>HTH,</div><div>Chris </div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Nov 3, 2018 at 8:02 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
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1. Graphene component is missing in band structure calculations<br>
of BN-graphene bilayer (=?ISO-8859-1?B?amliaWFvbGk=?=)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 2 Nov 2018 21:02:06 +0800<br>
From: "=?ISO-8859-1?B?amliaWFvbGk=?=" <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>><br>
To: "=?ISO-8859-1?B?dXNlcnM=?=" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Graphene component is missing in band structure<br>
calculations of BN-graphene bilayer<br>
Message-ID: <<a href="mailto:tencent_1D6B51130DEE3A0C7AD486680FE3BFDD8805@qq.com" target="_blank">tencent_1D6B51130DEE3A0C7AD486680FE3BFDD8805@qq.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear QE community,<br>
<br>
<br>
I try to perform band structure calculations of a BN-graphene bilayer using the input files below. However,the calculations seem ignoring the graphene part and only gives the band structure of BN (bands.dat.gnu). Could you tell me what's wrong with my calculations?<br>
<br>
<br>
I look forward to receiving your answers.<br>
<br>
<br>
Best<br>
<br>
<br>
Jibiao Li<br>
Yangtze Normal University, Chongqing,China<br>
<br>
<br>
<br>
<br>
bilayer.pw.inp:<br>
&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'bilayer' ,<br>
disk_io = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 8.16362,<br>
nat = 8,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
vdw_corr = 'grimme-d2' ,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
/<br>
CELL_PARAMETERS alat <br>
1.000000000 0.000000000 0.000000000 <br>
0.000000000 0.577250000 0.000000000 <br>
0.000000000 0.000000000 4.511710000 <br>
ATOMIC_SPECIES<br>
C 12.00100 C.pbe-van_ak.UPF <br>
B 10.81000 B.pbe-n-van.UPF <br>
N 14.00700 N.pbe-van_ak.UPF <br>
ATOMIC_POSITIONS angstrom <br>
N 2.879765465 0.001562883 3.112022016<br>
B 2.159469680 1.248548313 3.111925583<br>
N 0.719662582 1.247230054 3.111926064<br>
B 0.000000000 0.000000000 3.112809150 0 0 1<br>
C 3.603851242 1.246706724 0.000000000 1 1 0<br>
C 2.159647441 1.246187123 0.000000000 1 1 0<br>
C 1.443875575 -0.000685925 0.000000000 1 1 0<br>
C 0.000000000 0.000000000 0.000000000 0 0 0<br>
K_POINTS automatic <br>
3 6 1 0 0 0 <br>
<br>
<br>
band.pw.inp:<br>
&CONTROL<br>
calculation = 'bands' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'bilayer' ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 8.16362,<br>
nat = 8,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
vdw_corr = 'grimme-d2' ,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
/<br>
CELL_PARAMETERS alat <br>
1.000000000 0.000000000 0.000000000 <br>
0.000000000 0.577250000 0.000000000 <br>
0.000000000 0.000000000 4.511710000 <br>
ATOMIC_SPECIES<br>
C 12.00100 C.pbe-van_ak.UPF <br>
B 10.81000 B.pbe-n-van.UPF <br>
N 14.00700 N.pbe-van_ak.UPF <br>
ATOMIC_POSITIONS angstrom <br>
N 2.879765465 0.001562883 3.112022016<br>
B 2.159469680 1.248548313 3.111925583<br>
N 0.719662582 1.247230054 3.111926064<br>
B 0.000000000 0.000000000 3.112809150 0 0 1<br>
C 3.603851242 1.246706724 0.000000000 1 1 0<br>
C 2.159647441 1.246187123 0.000000000 1 1 0<br>
C 1.443875575 -0.000685925 0.000000000 1 1 0<br>
C 0.000000000 0.000000000 0.000000000 0 0 0<br>
K_POINTS crystal<br>
56<br>
0.0000000000 0.0000000000 0.0000000000 1.0<br>
0.0454545455 0.0000000000 0.0000000000 1.0<br>
0.0909090909 0.0000000000 0.0000000000 1.0<br>
0.1363636364 0.0000000000 0.0000000000 1.0<br>
0.1818181818 0.0000000000 0.0000000000 1.0<br>
0.2272727273 0.0000000000 0.0000000000 1.0<br>
0.2727272727 0.0000000000 0.0000000000 1.0<br>
0.3181818182 0.0000000000 0.0000000000 1.0<br>
0.3636363636 0.0000000000 0.0000000000 1.0<br>
0.4090909091 0.0000000000 0.0000000000 1.0<br>
0.4545454545 0.0000000000 0.0000000000 1.0<br>
0.5000000000 0.0000000000 0.0000000000 1.0<br>
0.5000000000 0.0263157895 0.0000000000 1.0<br>
0.5000000000 0.0526315789 0.0000000000 1.0<br>
0.5000000000 0.0789473684 0.0000000000 1.0<br>
0.5000000000 0.1052631579 0.0000000000 1.0<br>
0.5000000000 0.1315789474 0.0000000000 1.0<br>
0.5000000000 0.1578947368 0.0000000000 1.0<br>
0.5000000000 0.1842105263 0.0000000000 1.0<br>
0.5000000000 0.2105263158 0.0000000000 1.0<br>
0.5000000000 0.2368421053 0.0000000000 1.0<br>
0.5000000000 0.2631578947 0.0000000000 1.0<br>
0.5000000000 0.2894736842 0.0000000000 1.0<br>
0.5000000000 0.3157894737 0.0000000000 1.0<br>
0.5000000000 0.3421052632 0.0000000000 1.0<br>
0.5000000000 0.3684210526 0.0000000000 1.0<br>
0.5000000000 0.3947368421 0.0000000000 1.0<br>
0.5000000000 0.4210526316 0.0000000000 1.0<br>
0.5000000000 0.4473684211 0.0000000000 1.0<br>
0.5000000000 0.4736842105 0.0000000000 1.0<br>
0.5000000000 0.5000000000 0.0000000000 1.0<br>
0.4772727273 0.4772727273 0.0000000000 1.0<br>
0.4545454545 0.4545454545 0.0000000000 1.0<br>
0.4318181818 0.4318181818 0.0000000000 1.0<br>
0.4090909091 0.4090909091 0.0000000000 1.0<br>
0.3863636364 0.3863636364 0.0000000000 1.0<br>
0.3636363636 0.3636363636 0.0000000000 1.0<br>
0.3409090909 0.3409090909 0.0000000000 1.0<br>
0.3181818182 0.3181818182 0.0000000000 1.0<br>
0.2954545455 0.2954545455 0.0000000000 1.0<br>
0.2727272727 0.2727272727 0.0000000000 1.0<br>
0.2500000000 0.2500000000 0.0000000000 1.0<br>
0.2272727273 0.2272727273 0.0000000000 1.0<br>
0.2045454545 0.2045454545 0.0000000000 1.0<br>
0.1818181818 0.1818181818 0.0000000000 1.0<br>
0.1590909091 0.1590909091 0.0000000000 1.0<br>
0.1363636364 0.1363636364 0.0000000000 1.0<br>
0.1136363636 0.1136363636 0.0000000000 1.0<br>
0.0909090909 0.0909090909 0.0000000000 1.0<br>
0.0681818182 0.0681818182 0.0000000000 1.0<br>
0.0454545455 0.0454545455 0.0000000000 1.0<br>
0.0227272727 0.0227272727 0.0000000000 1.0<br>
0.0000000000 0.0000000000 0.0000000000 1.0<br>
0.0000000000 0.0000000000 0.1666666667 1.0<br>
0.0000000000 0.0000000000 0.3333333333 1.0<br>
0.0000000000 0.0000000000 0.5000000000 1.0<br>
<br>
<br>
bands.inp:<br>
&BANDS<br>
prefix = 'bilayer'<br>
outdir = './'<br>
filband = 'bands.dat'<br>
/<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>