! Pwscf input file created with ciftopw.py ! Compound: CsIn3 &control calculation = 'bands' prefix = 'CsIn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4589868870632827 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7397681216384080 celldm(5) = -0.7397681216384080 celldm(6) = 0.4795362432768159 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 214 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01562500 1.0 -0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 -0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 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