! Pwscf input file created with ciftopw.py
! Compound: Tl3FeCl5
&control
calculation = 'bands'
prefix = 'Tl3FeCl5'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 17.8858507841671610
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.6061715903459841
celldm(5) = -0.6061715903459841
celldm(6) = 0.2123431806919686
nat = 18
ntyp = 3
ecutwfc = 46.00000000
ecutrho = 238.00000000
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
Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
195
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