&CONTROL calculation = 'relax' restart_mode = 'from_scratch' outdir = './tmp' PSEUDO_DIR = '/home/Izaak/QE/espresso-4.1.3/pseudo' wf_collect = .t. verbosity = 'high' / &SYSTEM ibrav = 1 celldm(1) = 40 nat = 2 ntyp = 1 ecutwfc = 30 ecutrho = 240 occupations = 'smearing' degauss = 0.001 smearing = 'mp' / &ELECTRONS conv_thr = 1.0d-7 mixing_mode = 'local-TF' mixing_beta = 0.3 / &IONS upscale = 10 / ATOMIC_SPECIES N 14.007 N.pbe-rrkjus.UPF ATOMIC_POSITIONS N 0.0 0.0 0.0 0 0 0 N 0.0 0.0 0.051495033 K_POINTS {gamma}