! Pwscf input file created with ciftopw.py ! Compound: ZrIn3 &control calculation = 'bands' prefix = 'ZrIn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.7967240222998377 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9064279728587181 celldm(5) = -0.9064279728587181 celldm(6) = 0.8128559457174361 nat = 8 ntyp = 2 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.02884615 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.04807692 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 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