&control calculation = 'scf' restart_mode='from_scratch', prefix='Ar_vdw', tstress = .true. tprnfor = .true. pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo/', outdir='/u/cm/degironc/tmp/' verbosity = 'high' forc_conv_thr = 1.0d-4 / &system ibrav = 8 celldm(1) = 19 celldm(2) = 1 celldm(3) = 1.47368421052632 nat = 2 ntyp = 1 occupations = 'fixed' ecutwfc = 80.0 input_dft = 'vdW-DF' / &electrons conv_thr = 1.0d-11 / &ions ion_dynamics = 'bfgs' / ATOMIC_SPECIES Ar 36.00 Ar.pz-rrkj.UPF ATOMIC_POSITIONS {angstrom} Ar 0.000000 0.000000 0.000000 Ar 0.000000 0.000000 4.500000 K_POINTS gamma