! Pwscf input file created with ciftopw.py ! Compound: SrIn &control calculation = 'bands' prefix = 'SrIn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.5227687727201058 celldm(2) = 0.9781269295621913 celldm(3) = 0.4715557230154502 celldm(4) = 0.1941468275474073 celldm(5) = 0.2816554827022645 celldm(6) = 0.8865758819269178 nat = 16 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.03225806 -0.00000000 0.03225806 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.06451613 -0.00000000 0.06451613 1.0 0.08064516 -0.00000000 0.08064516 1.0 0.09677419 -0.00000000 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