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&control
calculation = 'nscf'
prefix='batio3',
pseudo_dir = './pseudo/',
outdir='./'
/
&system
ibrav= 1, celldm(1) =7.44266, nat= 5, ntyp= 3,
ecutwfc =40.0,
/
&electrons
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
O 8 O.pbe-van_ak.UPF
Ti 22 Ti.pbe-sp-van_ak.UPF
Ba 56 Ba-vdb-usp-pbe.UPF
ATOMIC_POSITIONS {crystal}
Ba 0.0 0.0 0.0
Ti 0.5 0.5 0.5
O 0.0 0.5 0.5
O 0.5 0.5 0.0
O 0.5 0.0 0.5
K_POINTS crystal
64
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