&control calculation='scf', restart_mode='from_scratch', prefix='water', pseudo_dir = '/home/pietro/espresso-svn/pseudo', outdir='/home/pietro/espresso-svn/tempdir' tefield=.true., dipfield=.true. / &SYSTEM ibrav=1, celldm(1) = 15 nat=3, ntyp=2 ecutwfc=30.0 occupations='smearing', degauss=0.01 edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.6 / &ELECTRONS mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES O 15.9994 O.pbe-rrkjus.UPF H 1.00794 HUSPBE.RRKJ3 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 }