&control calculation = 'vc-relax' restart_mode='from_scratch', prefix='graphite', tstress = .true. tprnfor = .true. pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo', outdir='/u/cm/degironc/tmp' forc_conv_thr = 1.0D-3 / &system ibrav = 4 celldm(1) = 4.6411700000 celldm(3) = 2.7264000000 nat = 4 ntyp = 1 occupations = 'fixed' smearing = 'methfessel-paxton' degauss = 0.02 ecutwfc = 30.0 ecutrho = 180.0 input_dft = 'vdW-DF' / &electrons conv_thr = 1.0d-8 / &ions / &cell press_conv_thr = 0.5D0 press = 0.D0 cell_dynamics = 'bfgs' cell_dofree = 'z' / ATOMIC_SPECIES C 12.00 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {alat} C 0.0000000000 0.0000000000 0.0000000000 C 0.0000000000 0.5773502692 0.0000000000 C 0.0000000000 0.0000000000 1.3632000000 C 0.5000000000 0.2886751346 1.3632000000 K_POINTS automatic 4 4 4 1 1 1