Dear Larry, You have almost 300 electrons which means ca. 150 occupied bands, while you forced QE to use just 2^7. Funny that SCF converged, proves stability of PWscf :)
Try to increase nbnd above 150. Hope this helps, t On Wed, Aug 5, 2020 at 3:55 AM Larry Shi <[email protected]> wrote: > 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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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