Dear QE gurus,
I am new to QE and I am currently trying to replicate the band structure
for a GeI nanoribbon (https://doi.org/10.1103/PhysRevB.89.115429). I
passivated the Ge atoms with H atoms. When I run the band input file
(below) after the SCF has been converged, the bands in the resulting band
structure are all straight lines (they all have constant energy), which is
absurd. I'm not sure where the issue originates.
Any assistance would be greatly appreciated!
&CONTROL
calculation = "bands"
max_seconds = 5.18400e+06
pseudo_dir = "C:\Users\User\.burai\.pseudopot"
/
&SYSTEM
a = 4.62000e+01
angle1(1) = 0.00000e+00
angle1(2) = 0.00000e+00
angle2(1) = 0.00000e+00
angle2(2) = 0.00000e+00
b = 7.01480e+00
c = 3.00000e+01
cosab = -5.00000e-01
degauss = 1.00000e-02
ecutrho = 1.00000e+02
ecutwfc = 2.50000e+01
ibrav = 8
lspinorb = .FALSE.
nat = 32
nbnd = 128
nspin = 1
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-07
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&BANDS
lsym = .FALSE.
spin_component = 1
/
K_POINTS {tpiba_b}
3
Z 40
gG 40
Z 40
ATOMIC_SPECIES
Ge 72.61000 Ge.pbe-n-rrkjus_psl.1.0.0.UPF
I 126.90447 I.pbe-mt_bw.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
H -2.005606 1.098069 29.911525
Ge 0.019394 2.178887 0.673171
Ge 1.988303 1.098069 29.911525
I 0.170697 2.062988 3.223532
I 2.089141 1.028047 27.356392
H -2.005606 5.686290 0.673171
Ge -0.036697 4.605472 29.911525
I 0.064141 4.535450 27.356392
Ge 4.069394 2.178887 0.673171
Ge 6.038303 1.098069 29.911525
I 4.220697 2.062988 3.223532
I 6.139141 1.028047 27.356392
Ge 2.044394 5.686290 0.673171
Ge 4.013303 4.605472 29.911525
I 2.195697 5.570391 3.223532
I 4.114141 4.535450 27.356392
Ge 8.119394 2.178887 0.673171
Ge 10.088303 1.098069 29.911525
I 8.270697 2.062988 3.223532
I 10.189141 1.028047 27.356392
Ge 6.094394 5.686290 0.673171
Ge 8.063303 4.605472 29.911525
I 6.245697 5.570391 3.223532
I 8.164141 4.535450 27.356392
Ge 12.169394 2.178887 0.673171
H 14.138303 1.098069 29.911525
I 12.320697 2.062988 3.223532
Ge 10.144394 5.686290 0.673171
Ge 12.113303 4.605472 29.911525
I 10.295697 5.570391 3.223532
I 12.214141 4.535450 27.356392
H 14.138303 5.686290 0.673171
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