&control calculation = 'scf' restart_mode='from_scratch', prefix='water_vdw', tstress = .true. tprnfor = .true. pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo/', outdir='/u/cm/degironc/tmp/' verbosity = 'high' / &system ibrav = 8 celldm(1) = 15 celldm(2) = 0.954545454545455 celldm(3) = 1.22727272727273 nat = 6 ntyp = 2 occupations = 'fixed' ecutwfc = 30.0 ecutrho = 180.0 input_dft = 'vdW-DF' / &electrons conv_thr = 1.0d-8 / ATOMIC_SPECIES O 15.9994 O.pbe-rrkjus.UPF H 1.00794 H.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} O -0.000000 0.013129 -0.057535 H -0.000000 0.779069 -0.656064 H 0.000000 0.389646 0.845802 O 0.000000 0.887109 2.818248 H -0.774530 0.521469 3.280767 H 0.774530 0.521469 3.280767 K_POINTS gamma