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:[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: Monday, August 10, 2020 5:17 PM To: Quantum ESPRESSO users Forum <[email protected]> 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 [https://my-email-signature.link/signature.gif?u=951392&e=107692396&v=6004a3b4d9e0067bca7d19254c053a186b480802d056e181e8c5dd50a43b91e9] On Mon, Aug 10, 2020 at 3:56 PM Mona Asadinamin <[email protected]<mailto:[email protected]>> 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:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92 ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Larry Shi <[email protected]<mailto:[email protected]>> Sent: Tuesday, August 4, 2020 9:55 PM To: [email protected]<mailto:[email protected]> <[email protected]<mailto:[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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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