
&CONTROL
  calculation='scf',
  outdir='water',
  prefix='h2o',
  pseudo_dir='./',
  verbosity='low',
/

&SYSTEM
  ibrav=1,
  celldm(1)=41.573971749d0,
  nat=3,
  ntyp=2,
  ecutwfc=75,
  input_dft='lda',
  occupations='smearing',
  smearing='gaussian',
  degauss=0.005D0,
  
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,

/

ATOMIC_SPECIES
   H 1.007940d0  H.pw-mt_fhi.UPF
   O 15.999400d0 O.pw-mt_fhi.UPF

ATOMIC_POSITIONS {crystal}
   H   0.4935595966d0   0.4941829358d0   0.5135956188d0
   H   0.5718637002d0   0.4603289603d0   0.5132672209d0
   O   0.5203672002d0   0.4486885714d0   0.5151259431d0

K_POINTS {automatic}
 4 4 1 0 0 0

