! Pwscf input file created with ciftopw.py ! Compound: BaIn &control calculation = 'bands' prefix = 'BaIn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0885480735966944 celldm(2) = 1.0000000000000002 celldm(3) = 0.7481886360168408 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4013091764173548 nat = 8 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 217.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01274319 0.01274319 0.00000000 1.0 0.02548637 0.02548637 0.00000000 1.0 0.03822956 0.03822956 0.00000000 1.0 0.05097274 0.05097274 0.00000000 1.0 0.06371593 0.06371593 0.00000000 1.0 0.07645911 0.07645911 0.00000000 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