&CONTROL calculation = 'bands', prefix = 'borophene', pseudo_dir = '/arf/home/deakay/pseudolar/', outdir = './tmp/' / &SYSTEM ibrav = 0, ! cell defined by CELL_PARAMETERS below nat = 9, ! example: 8 atoms in the unit cell ntyp = 1, ! only Boron present ecutwfc = 80.0, ecutrho = 440.0, occupations = 'smearing', smearing = 'mv', ! Marzari-Vanderbilt smearing degauss = 0.01 / &ELECTRONS conv_thr = 1.0d-8, mixing_beta = 0.3 / ATOMIC_SPECIES B 10.81 B.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal B 0.0000000000 0.0000000000 0.5000000000 B 0.3333000000 0.0000000000 0.5000000000 B -0.0000000000 0.3333000000 0.5000000000 B 0.6667000000 0.6667000000 0.5000000000 B 0.6667000000 0.0000000000 0.5000000000 B -0.0000000000 0.6667000000 0.5000000000 B 0.3333000000 0.3333000000 0.5000000000 B 0.6667000000 0.3333000000 0.5000000000 B 0.3333000000 0.6667000000 0.5000000000 K_POINTS crystal_b 5 -0.5 0.5 0.0 30 0.0 0.0 0.0 30 0.0 0.0 0.5 30 -0.5 0.5 0.5 30 -0.5 0.5 0.0 30 CELL_PARAMETERS angstrom 3.2528000000 0.0000000000 0.0000000000 1.6264000000 2.8170074334 0.0000000000 0.0000000000 0.0000000000 15.0000000000