! Pwscf input file created with ciftopw.py
! Compound: Tl3BSe3
&control
calculation = 'bands'
prefix = 'Tl3BSe3'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 19.0843427629109996
celldm(2) = 0.5492623031983365
celldm(3) = 0.6784830181206061
celldm(4) = 0.1320833884958778
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 14
ntyp = 3
ecutwfc = 45.00000000
ecutrho = 325.00000000
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
Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
209
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