! Pwscf input file created with ciftopw.py
! Compound: V2Zn2O7
&control
calculation = 'bands'
prefix = 'V2Zn2O7'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 10.5531358709157548
celldm(2) = 1.0000000000000000
celldm(3) = 1.8082258458846232
celldm(4) = 0.2423724242550842
celldm(5) = 0.2423724242550842
celldm(6) = -0.1151588054287204
nat = 22
ntyp = 3
ecutwfc = 48.00000000
ecutrho = 646.00000000
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
Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
271
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