&CONTROL nstep = 50, dt = 10.D0, calculation = "md", outdir = "./", pseudo_dir = './' / &SYSTEM nosym = .TRUE., ibrav = 1, celldm(1) = 10.D0, nat = 4, ntyp = 2, ecutwfc = 24.0D0, ecutrho = 144.0D0, occupations = "smearing", degauss = 0.01D0, smearing = "gauss", / &ELECTRONS conv_thr = 1.D-7, mixing_beta = 0.5D0, / &IONS pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / ATOMIC_SPECIES H 1.0 H.US_PBE.RRKJ3.UPF C 12.0 C.US_PBE.RRKJ3.UPF ATOMIC_POSITIONS { bohr } C 0.000000000 0.000000000 0.000000000 0 0 0 C 2.100000000 0.000000000 0.000000000 H -1.600000000 0.400000000 0.000000000 H 3.600000000 -0.400000000 0.000000000 K_POINTS { gamma }