 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='H2O'
    pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
    outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
    wf_collect = .true.
 /
 &system
    ibrav = 1,
    celldm(1) = 20,
    nat = 3,
    ntyp = 2,
    ecutwfc = 25,
    nbnd = 20
 /
 &electrons
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
H  1.008  H.pz-vbc.UPF
O 15.999  O.pz-mt.UPF
ATOMIC_POSITIONS {angstrom}
H   6.1301  6.0986  5.35585
H   4.5815  6.0986  5.35585
O   5.3558  5.4919  5.35585
K_POINTS {gamma}
