&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' wf_collect=.false. / &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