&CONTROL calculation = 'relax' prefix = "NH4+", pseudo_dir = "/home/degironc/QE/espresso/pseudo", outdir = "/home/degironc/tmp", / &SYSTEM ibrav = 1, celldm(1) = 24.0 nat = 5, ntyp = 2, ecutwfc = 30.D0, ecutrho = 120.D0, do_ee = .true. nelec = 8.0 nbnd = 8 / &ELECTRONS conv_thr = 1.D-7, mixing_beta = 0.7D0, / &IONS / &EE which_compensation='martyna-tuckerman' / ATOMIC_SPECIES N 1.00 N.pbe-paw_kj.UPF H 1.00 H.pbe-paw_kj.UPF ATOMIC_POSITIONS {bohr} N 0.0 0.0 0.0 0 0 0 H 1.0 1.0 1.0 H -1.0 -1.0 1.0 H -1.0 1.0 -1.0 H 1.0 -1.0 -1.0 K_POINTS Gamma