# Starting electronic minimization using electronic steepest descent

&CONTROL
  title = ' Water Molecule ',
  calculation = 'cp',
  restart_mode = 'from_scratch',
  ndr = 51,
  ndw = 51,
  nstep  = 50,
  iprint = 10, 
  isave  = 100,
  tstress = .FALSE.,
  tprnfor = .TRUE.,
  dt    = 4.0d0,
  etot_conv_thr = 1.d-9,
  ekin_conv_thr = 1.d-4,
  prefix = 'h2o_mol'
  pseudo_dir = './'
  outdir = './tmp/'
/

&SYSTEM
  ibrav = 14, 
  celldm(1) = 10.0,
  celldm(2) = 1.0,
  celldm(3) = 1.0, 
  celldm(4) = 0.0, 
  celldm(5) = 0.0,
  celldm(6) = 0.0, 
  nat  = 3,
  ntyp = 2,
  ecutwfc = 70.0,
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  electron_dynamics = 'sd',
/

&IONS
  ion_dynamics = 'none',
  ion_temperature = 'not_controlled',
/

ATOMIC_SPECIES
 O 16.0d0 O.BLYP.UPF
 H 1.00d0 H.fpmd.UPF

ATOMIC_POSITIONS (bohr)
   O     5.0099    5.0099    5.0000  0 0 0
   H     6.8325    4.7757    4.9999  1 1 1
   H     4.7757    6.8325    4.9998  1 1 1