[QE-users] users Digest, Vol 136, Issue 3
Christoph Wolf
wolf.christoph at qns.science
Sun Nov 4 01:53:19 CET 2018
Dear Jibiao ,
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!
HTH,
Chris
On Sat, Nov 3, 2018 at 8:02 PM <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
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> 1. Graphene component is missing in band structure calculations
> of BN-graphene bilayer (=?ISO-8859-1?B?amliaWFvbGk=?=)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 2 Nov 2018 21:02:06 +0800
> From: "=?ISO-8859-1?B?amliaWFvbGk=?=" <jibiaoli at foxmail.com>
> To: "=?ISO-8859-1?B?dXNlcnM=?=" <users at lists.quantum-espresso.org>
> Subject: [QE-users] Graphene component is missing in band structure
> calculations of BN-graphene bilayer
> Message-ID: <tencent_1D6B51130DEE3A0C7AD486680FE3BFDD8805 at qq.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear QE community,
>
>
> 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?
>
>
> I look forward to receiving your answers.
>
>
> Best
>
>
> Jibiao Li
> Yangtze Normal University, Chongqing,China
>
>
>
>
> bilayer.pw.inp:
> &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'bilayer' ,
> disk_io = 'high' ,
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 8.16362,
> nat = 8,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> vdw_corr = 'grimme-d2' ,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> /
> CELL_PARAMETERS alat
> 1.000000000 0.000000000 0.000000000
> 0.000000000 0.577250000 0.000000000
> 0.000000000 0.000000000 4.511710000
> ATOMIC_SPECIES
> C 12.00100 C.pbe-van_ak.UPF
> B 10.81000 B.pbe-n-van.UPF
> N 14.00700 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> N 2.879765465 0.001562883 3.112022016
> B 2.159469680 1.248548313 3.111925583
> N 0.719662582 1.247230054 3.111926064
> B 0.000000000 0.000000000 3.112809150 0 0 1
> C 3.603851242 1.246706724 0.000000000 1 1 0
> C 2.159647441 1.246187123 0.000000000 1 1 0
> C 1.443875575 -0.000685925 0.000000000 1 1 0
> C 0.000000000 0.000000000 0.000000000 0 0 0
> K_POINTS automatic
> 3 6 1 0 0 0
>
>
> band.pw.inp:
> &CONTROL
> calculation = 'bands' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'bilayer' ,
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 8.16362,
> nat = 8,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> vdw_corr = 'grimme-d2' ,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> /
> CELL_PARAMETERS alat
> 1.000000000 0.000000000 0.000000000
> 0.000000000 0.577250000 0.000000000
> 0.000000000 0.000000000 4.511710000
> ATOMIC_SPECIES
> C 12.00100 C.pbe-van_ak.UPF
> B 10.81000 B.pbe-n-van.UPF
> N 14.00700 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> N 2.879765465 0.001562883 3.112022016
> B 2.159469680 1.248548313 3.111925583
> N 0.719662582 1.247230054 3.111926064
> B 0.000000000 0.000000000 3.112809150 0 0 1
> C 3.603851242 1.246706724 0.000000000 1 1 0
> C 2.159647441 1.246187123 0.000000000 1 1 0
> C 1.443875575 -0.000685925 0.000000000 1 1 0
> C 0.000000000 0.000000000 0.000000000 0 0 0
> K_POINTS crystal
> 56
> 0.0000000000 0.0000000000 0.0000000000 1.0
> 0.0454545455 0.0000000000 0.0000000000 1.0
> 0.0909090909 0.0000000000 0.0000000000 1.0
> 0.1363636364 0.0000000000 0.0000000000 1.0
> 0.1818181818 0.0000000000 0.0000000000 1.0
> 0.2272727273 0.0000000000 0.0000000000 1.0
> 0.2727272727 0.0000000000 0.0000000000 1.0
> 0.3181818182 0.0000000000 0.0000000000 1.0
> 0.3636363636 0.0000000000 0.0000000000 1.0
> 0.4090909091 0.0000000000 0.0000000000 1.0
> 0.4545454545 0.0000000000 0.0000000000 1.0
> 0.5000000000 0.0000000000 0.0000000000 1.0
> 0.5000000000 0.0263157895 0.0000000000 1.0
> 0.5000000000 0.0526315789 0.0000000000 1.0
> 0.5000000000 0.0789473684 0.0000000000 1.0
> 0.5000000000 0.1052631579 0.0000000000 1.0
> 0.5000000000 0.1315789474 0.0000000000 1.0
> 0.5000000000 0.1578947368 0.0000000000 1.0
> 0.5000000000 0.1842105263 0.0000000000 1.0
> 0.5000000000 0.2105263158 0.0000000000 1.0
> 0.5000000000 0.2368421053 0.0000000000 1.0
> 0.5000000000 0.2631578947 0.0000000000 1.0
> 0.5000000000 0.2894736842 0.0000000000 1.0
> 0.5000000000 0.3157894737 0.0000000000 1.0
> 0.5000000000 0.3421052632 0.0000000000 1.0
> 0.5000000000 0.3684210526 0.0000000000 1.0
> 0.5000000000 0.3947368421 0.0000000000 1.0
> 0.5000000000 0.4210526316 0.0000000000 1.0
> 0.5000000000 0.4473684211 0.0000000000 1.0
> 0.5000000000 0.4736842105 0.0000000000 1.0
> 0.5000000000 0.5000000000 0.0000000000 1.0
> 0.4772727273 0.4772727273 0.0000000000 1.0
> 0.4545454545 0.4545454545 0.0000000000 1.0
> 0.4318181818 0.4318181818 0.0000000000 1.0
> 0.4090909091 0.4090909091 0.0000000000 1.0
> 0.3863636364 0.3863636364 0.0000000000 1.0
> 0.3636363636 0.3636363636 0.0000000000 1.0
> 0.3409090909 0.3409090909 0.0000000000 1.0
> 0.3181818182 0.3181818182 0.0000000000 1.0
> 0.2954545455 0.2954545455 0.0000000000 1.0
> 0.2727272727 0.2727272727 0.0000000000 1.0
> 0.2500000000 0.2500000000 0.0000000000 1.0
> 0.2272727273 0.2272727273 0.0000000000 1.0
> 0.2045454545 0.2045454545 0.0000000000 1.0
> 0.1818181818 0.1818181818 0.0000000000 1.0
> 0.1590909091 0.1590909091 0.0000000000 1.0
> 0.1363636364 0.1363636364 0.0000000000 1.0
> 0.1136363636 0.1136363636 0.0000000000 1.0
> 0.0909090909 0.0909090909 0.0000000000 1.0
> 0.0681818182 0.0681818182 0.0000000000 1.0
> 0.0454545455 0.0454545455 0.0000000000 1.0
> 0.0227272727 0.0227272727 0.0000000000 1.0
> 0.0000000000 0.0000000000 0.0000000000 1.0
> 0.0000000000 0.0000000000 0.1666666667 1.0
> 0.0000000000 0.0000000000 0.3333333333 1.0
> 0.0000000000 0.0000000000 0.5000000000 1.0
>
>
> bands.inp:
> &BANDS
> prefix = 'bilayer'
> outdir = './'
> filband = 'bands.dat'
> /
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> End of users Digest, Vol 136, Issue 3
> *************************************
>
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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