<div dir="ltr"><div>Dear QE gurus,</div><div><br></div><div>I am new to QE and I am currently trying to replicate the band structure for a GeI nanoribbon (<font face="arial, sans-serif" style=""><a href="https://doi.org/10.1103/PhysRevB.89.115429">https://doi.org/10.1103/PhysRevB.89.115429</a></font><span style="font-family:"Helvetica Neue",Helvetica,Roboto,Arial,sans-serif;font-size:14px">)</span>. 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. </div><div><br></div><div>Any assistance would be greatly appreciated!</div><div><br></div><div><br></div><div>&CONTROL<br>    calculation = "bands"<br>    max_seconds =  5.18400e+06<br>    pseudo_dir  = "C:\Users\User\.burai\.pseudopot"<br>/<br><br>&SYSTEM<br>    a                         =  4.62000e+01<br>    angle1(1)                 =  0.00000e+00<br>    angle1(2)                 =  0.00000e+00<br>    angle2(1)                 =  0.00000e+00<br>    angle2(2)                 =  0.00000e+00<br>    b                         =  7.01480e+00<br>    c                         =  3.00000e+01<br>    cosab                     = -5.00000e-01<br>    degauss                   =  1.00000e-02<br>    ecutrho                   =  1.00000e+02<br>    ecutwfc                   =  2.50000e+01<br>    ibrav                     = 8<br>    lspinorb                  = .FALSE.<br>    nat                       = 32<br>    nbnd                      = 128<br>    nspin                     = 1<br>    ntyp                      = 3<br>    occupations               = "smearing"<br>    smearing                  = "gaussian"<br>    starting_magnetization(1) =  0.00000e+00<br>    starting_magnetization(2) =  0.00000e+00<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-07<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>&BANDS<br>    lsym           = .FALSE.<br>    spin_component = 1<br>/<br><br>K_POINTS {tpiba_b}<br>3<br>Z      40<br>gG     40<br>Z      40<br><br>ATOMIC_SPECIES<br>Ge     72.61000  Ge.pbe-n-rrkjus_psl.1.0.0.UPF<br>I     126.90447  I.pbe-mt_bw.UPF<br>H       1.00794  H.pbe-rrkjus.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>H      -2.005606   1.098069  29.911525<br>Ge      0.019394   2.178887   0.673171<br>Ge      1.988303   1.098069  29.911525<br>I       0.170697   2.062988   3.223532<br>I       2.089141   1.028047  27.356392<br>H      -2.005606   5.686290   0.673171<br>Ge     -0.036697   4.605472  29.911525<br>I       0.064141   4.535450  27.356392<br>Ge      4.069394   2.178887   0.673171<br>Ge      6.038303   1.098069  29.911525<br>I       4.220697   2.062988   3.223532<br>I       6.139141   1.028047  27.356392<br>Ge      2.044394   5.686290   0.673171<br>Ge      4.013303   4.605472  29.911525<br>I       2.195697   5.570391   3.223532<br>I       4.114141   4.535450  27.356392<br>Ge      8.119394   2.178887   0.673171<br>Ge     10.088303   1.098069  29.911525<br>I       8.270697   2.062988   3.223532<br>I      10.189141   1.028047  27.356392<br>Ge      6.094394   5.686290   0.673171<br>Ge      8.063303   4.605472  29.911525<br>I       6.245697   5.570391   3.223532<br>I       8.164141   4.535450  27.356392<br>Ge     12.169394   2.178887   0.673171<br>H      14.138303   1.098069  29.911525<br>I      12.320697   2.062988   3.223532<br>Ge     10.144394   5.686290   0.673171<br>Ge     12.113303   4.605472  29.911525<br>I      10.295697   5.570391   3.223532<br>I      12.214141   4.535450  27.356392<br>H      14.138303   5.686290   0.673171<br></div></div><img src="https://my-email-signature.link/signature.gif?u=951392&e=106985446&v=e8ec1cd9113201ebea08a6144336ae3ce3ba3134b9daa01124c5a635544dc99c" style="width:2px;max-height:0;overflow:hidden">