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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