! Pwscf input file created with ciftopw.py ! Compound: Ba2YInSe5 &control calculation = 'bands' prefix = 'Ba2YInSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1567724310190961 celldm(2) = 1.0000000000000000 celldm(3) = 1.3812231053342228 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9020833697460274 nat = 18 ntyp = 4 ecutwfc = 41.00000000 ecutrho = 258.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.00674025 0.00674025 0.00000000 1.0 0.01348050 0.01348050 0.00000000 1.0 0.02022074 0.02022074 0.00000000 1.0 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