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:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92 ________________________________ From: users <[email protected]> on behalf of Larry Shi <[email protected]> Sent: Tuesday, August 4, 2020 9:55 PM To: [email protected] <[email protected]> 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 [https://my-email-signature.link/signature.gif?u=951392&e=106985446&v=e8ec1cd9113201ebea08a6144336ae3ce3ba3134b9daa01124c5a635544dc99c]
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