! Pwscf input file created with ciftopw.py
! Compound: NaTi2HO5
&control
calculation = 'bands'
prefix = 'NaTi2HO5'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 5.7164211167249999
celldm(2) = 1.2037685950413224
celldm(3) = 2.9337482656813512
celldm(4) = -0.1742702773758968
celldm(5) = -0.1496764548621759
celldm(6) = -0.0017453283658981
nat = 9
ntyp = 4
ecutwfc = 80.00000000
ecutrho = 324.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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