! Pwscf input file created with pymatgen.py ! Compound: InI &control calculation = 'bands' prefix = 'InI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5037205749776827 celldm(2) = 1.0000000000000000 celldm(3) = 0.7000938357789815 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7421815089163915 nat = 4 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.00755254 0.00755254 0.00000000 1.0 0.01510508 0.01510508 0.00000000 1.0 0.02265762 0.02265762 0.00000000 1.0 0.03021016 0.03021016 0.00000000 1.0 0.03776270 0.03776270 0.00000000 1.0 0.04531524 0.04531524 0.00000000 1.0 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