/usr/share/doc/quantum-espresso/examples/cluster_example/reference/h2o.in is in quantum-espresso-data 5.0-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 | &CONTROL
calculation = 'relax'
prefix = "H2O",
pseudo_dir = "/home/degironc/QE/espresso/pseudo",
outdir = "/home/degironc/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) = 24.0
nat = 3,
ntyp = 2,
ecutwfc = 30.D0,
ecutrho = 120.D0,
do_ee = .true.
nelec = 8.0
nbnd = 8
/
&ELECTRONS
conv_thr = 1.D-7,
mixing_beta = 0.7D0,
/
&IONS
/
&EE
which_compensation='martyna-tuckerman'
/
ATOMIC_SPECIES
O 1.00 O.pbe-paw_kj.UPF
H 1.00 H.pbe-paw_kj.UPF
ATOMIC_POSITIONS {bohr}
O 0.0 0.0 0.0 0 0 0
H 1.0 1.0 1.0
H -1.0 -1.0 1.0
K_POINTS Gamma
|