Dear All, I am running a test calculation for the band structure of the pristine monolayer graphene with 4×4×1 supercell through Quantum Espresso (QE). This is my input file. &CONTROL title = 'SLG_441', calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = './' / &SYSTEM ibrav = 0, nat = 32, ntyp = 1, ecutwfc = 50, ecutrho = 200, nbnd = 156, occupations = 'smearing', degauss = 1d-9, smearing = 'gaussian' / &ELECTRONS electron_maxstep = 100, conv_thr = 1.0d-9, mixing_mode = 'plain', mixing_beta = 0.8d0, diagonalization = 'david' / &IONS ion_positions = 'from_input' / &CELL cell_dynamics = 'none' / ATOMIC_SPECIES C 12.0 C.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS (angstrom) 9.8400000000 0.0000000000 0.0000000000 -4.9200000000 8.5216901054 0.0000000000 0.0000000000 0.0000000000 23.4000000000 ATOMIC_POSITIONS (angstrom) C 0.0000000000 0.0000000000 11.7000000000 C 1.2300000367 0.7101408633 11.7000000000 C -1.2300000000 2.1304225263 11.7000000000 C 0.0000000367 2.8405633896 11.7000000000 C -2.4600000000 4.2608450527 11.7000000000 C -1.2299999633 4.9709859160 11.7000000000 C -3.6900000000 6.3912675790 11.7000000000 C -2.4599999633 7.1014084423 11.7000000000 C 2.4600000000 0.0000000000 11.7000000000 C 3.6900000367 0.7101408633 11.7000000000 C 1.2300000000 2.1304225263 11.7000000000 C 2.4600000367 2.8405633896 11.7000000000 C 0.0000000000 4.2608450527 11.7000000000 C 1.2300000367 4.9709859160 11.7000000000 C -1.2300000000 6.3912675790 11.7000000000 C 0.0000000367 7.1014084423 11.7000000000 C 4.9200000000 0.0000000000 11.7000000000 C 6.1500000367 0.7101408633 11.7000000000 C 3.6900000000 2.1304225263 11.7000000000 C 4.9200000367 2.8405633896 11.7000000000 C 2.4600000000 4.2608450527 11.7000000000 C 3.6900000367 4.9709859160 11.7000000000 C 1.2300000000 6.3912675790 11.7000000000 C 2.4600000367 7.1014084423 11.7000000000 C 7.3800000000 0.0000000000 11.7000000000 C 8.6100000367 0.7101408633 11.7000000000 C 6.1500000000 2.1304225263 11.7000000000 C 7.3800000367 2.8405633896 11.7000000000 C 4.9200000000 4.2608450527 11.7000000000 C 6.1500000367 4.9709859160 11.7000000000 C 3.6900000000 6.3912675790 11.7000000000 C 4.9200000367 7.1014084423 11.7000000000 K_POINTS automatic 11 11 1 1 1 1 I am using C.pbe-n-kjpaw_psl.1.0.0.UPF pseudopotential with the details below. Origin: PS Library Author: ADC Generated using "atomic" code by A. Dal Corso v.6.3 Pseudopotential type: PAW Functional type: PBE Non Linear Core Correction Scalar relativistic I found that the Dirac point is located 0.027 eV above the Fermi energy level, shown in the figure blow. Obviously, it is not correct. Is the problem from the pseudopotential? Would anyone please give me some suggestions on my input file and recommend a proper pseudopotential to me? Thank you in advance.
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