! Pwscf input file created with ciftopw.py ! Compound: InCl &control calculation = 'bands' prefix = 'InCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3114221091139449 celldm(2) = 1.0000000000000000 celldm(3) = 0.7197320572626131 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7880211357767004 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.00665807 0.00665807 0.00000000 1.0 0.01331613 0.01331613 0.00000000 1.0 0.01997420 0.01997420 0.00000000 1.0 0.02663226 0.02663226 0.00000000 1.0 0.03329033 0.03329033 0.00000000 1.0 0.03994839 0.03994839 0.00000000 1.0 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