&CONTROL
   verbosity        = 'high'
   tstress          = .true.
   tprnfor          = .true.
   outdir           = '/var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171424'
   prefix           = 'H4Ni2O4'
   disk_io          = 'low'
   pseudo_dir       = '/usr/share/espresso/pseudo'
/
&SYSTEM
   ecutwfc          = 45.0
   nosym            = .true.
   noinv            = .true.
   occupations      = 'smearing'
   degauss          = 0.009558823529411765
   smearing         = 'methfessel-paxton'
   input_dft        = 'PBE'
   ntyp             = 3
   nat              = 10
   ibrav            = 0
/
&ELECTRONS
   electron_maxstep = 200
   conv_thr         = 1e-05
   mixing_beta      = 0.7
   diagonalization  = 'david'
/
&IONS
/
&CELL
/
&FCP
/
&RISM
/
ATOMIC_SPECIES
Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF
H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF

K_POINTS automatic
3 3 3  0 0 0

CELL_PARAMETERS angstrom
5.44717780000000 0.00000000000000 0.00000000000000
0.00000000000000 3.14738334000000 0.00000000000000
-0.52417321345382 0.00000000000000 6.70002515069840

ATOMIC_POSITIONS angstrom
Ni -0.2615717446 1.5736878517 3.3507197269  
Ni 2.4610413708 0.0000031025 3.3510057113  
H 0.6615131072 -0.0000057893 1.4250803412  
H 4.2615003018 0.0000063179 5.2744841394  
H 3.3849836816 1.5736963001 1.4249024199  
H 1.5379571550 1.5736876377 5.2746171773  
O 0.6568732454 -0.0000231189 2.4055635043  
O 4.2660619772 0.0000210296 4.2940688860  
O 3.3798393738 1.5737045434 2.4054749059  
O 1.5432355580 1.5736804180 4.2942089434