&CONTROL calculation='scf' title='H2Otest' verbosity='high' restart_mode='from_scratch' nstep=100 iprint=1 tprnfor=.true. outdir='./tmp/' prefix='H2Otest' disk_io='default' pseudo_dir='/home/cantele/WORK/CODES/Quantum-ESPRESSO/pseudo' tefield=.true. dipfield=.true. / &SYSTEM ibrav=1 celldm(1) = 20 nat=3 ntyp=2 ecutwfc=30.0 ecutrho=180.0 occupations='smearing' degauss=0.01 edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.5 / &ELECTRONS / ATOMIC_SPECIES O 15.9994 O.pbe-rrkjus.UPF H 1.00794 H.pbe-rrkjus.UPF ATOMIC_POSITIONS { Angstrom } O 0.0 0.0 0.0 H 0.77 0.0 0.62 H -0.77 0.0 0.62 K_POINTS { gamma }