[QE-users] Issue with Nanoribbon Band Structure of GeI

[Mona Asadinamin]

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> on behalf of Larry Shi <larryshi02 at gmail.com>
Sent: Tuesday, August 4, 2020 9:55 PM
To: users at lists.quantum-espresso.org <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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