[QE-users] Issue with Nanoribbon Band Structure of GeI
Mona Asadinamin
Mona.a at uga.edu
Tue Aug 11 00:12:23 CEST 2020
Hi;
I do not know. It depends on your material. Have you visualized your system and compared with the literature?
And since you are new to QE, have you ever calculated a band structure? If not, I would highly recommend to try it for a simple systems, following QE examples in PW folder.
Best regards;
Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Larry Shi <larryshi02 at gmail.com>
Sent: Monday, August 10, 2020 5:17 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Issue with Nanoribbon Band Structure of GeI
[EXTERNAL SENDER - PROCEED CAUTIOUSLY]
Hi,
Thanks for your reply. I used the same k-points as in the literature; I tried both M-Γ-M and Z-Γ-Z. I'm guessing the problem has to do with my choice of ibrav since the k-points depend on it. I used ibrav=8 (orthorhombic). Is this the right Bravais lattice for a nanoribbon?
Thanks,
Larry
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On Mon, Aug 10, 2020 at 3:56 PM Mona Asadinamin <Mona.a at uga.edu<mailto:Mona.a at uga.edu>> wrote:
Hi;
Are you sure about your kpath and the way you have set them up in QE? I had the same problem for another system and it was due to the wrong kpoints.
Best regards;
Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92
________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Larry Shi <larryshi02 at gmail.com<mailto:larryshi02 at gmail.com>>
Sent: Tuesday, August 4, 2020 9:55 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: [QE-users] Issue with Nanoribbon Band Structure of GeI
[EXTERNAL SENDER - PROCEED CAUTIOUSLY]
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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