&control calculation = 'scf' title = 'TDDFPT H2O Test' restart_mode='from_scratch', pseudo_dir = '../pseudo', outdir='./out', prefix='H2O' etot_conv_thr=1d-8 wf_collect=.true. / &system ibrav = 1, celldm(1) = 20, nat = 3, nbnd = 20 ntyp = 2, ecutwfc = 25, / &electrons / ATOMIC_SPECIES O 1.0 O.pz-mt.UPF H 1.0 H.pz-vbc.UPF ATOMIC_POSITIONS {Angstrom} H 6.1301 6.0986 5.35585 H 4.5815 6.0986 5.35585 O 5.3558 5.49185 5.35585 K_POINTS {gamma}