&CONTROL
 calculation='scf'
 dipfield=.false.
 disk_io='low'
 dt=20.0
 etot_conv_thr=1e-05
 forc_conv_thr=0.001
 input_xml_schema_file='WaterP1_0_scf_0.xml'
 iprint=1
 max_seconds=1000000
 nstep=50
 outdir='./'
 prefix='WaterP1_0_scf_0'
 restart_mode='from_scratch'
 title='Default Title'
 tprnfor=.false.
 tstress=.false.
 verbosity='high'
/
&SYSTEM
 degauss=0.01
 ecutrho=200.0
 ecutwfc=40.0
 force_symmorphic=.false.
 ibrav=0
 input_dft='PBE'
 lspinorb=.false.
 nat=3
 nbnd=14
 no_t_rev=.false.
 noinv=.false.
 noncolin=.false.
 nosym=.true.
 nosym_evc=.false.
 nspin=1
 ntyp=2
 occupations='smearing'
 smearing='gaussian'
 starting_magnetization(1)=0.0
 starting_magnetization(2)=0.0
 tot_charge=0.0
 use_all_frac=.false.
/
&ELECTRONS
 conv_thr=1e-06
 diago_cg_maxiter=20
 diago_full_acc=.false.
 diago_thr_init=0.0
 diagonalization='davidson'
 electron_maxstep=100
 mixing_beta=0.7
 mixing_mode='plain'
 mixing_ndim=8
 tbeta_smoothing=.false.
 tq_smoothing=.false.
 tqr=.false.
/
&IONS
 ion_dynamics='bfgs'
/
&CELL
 cell_dynamics='bfgs'
 press=0.0
 press_conv_thr=0.5
/
ATOMIC_SPECIES
 H 1.00794 H.blyp-vbc.UPF
 O 15.9994 O.blyp-mt.UPF
ATOMIC_POSITIONS bohr
 O 0.0 0.0 0.0
 H 1.593778 1.01535 0.0
 H 5.373232 1.01535 0.0
K_POINTS automatic
 2 2 4 1 1 1
CELL_PARAMETERS bohr
 6.96701 0.0 0.0
 0.0 4.794801 0.0
 0.0 0.0 3.779452
 
