! Pwscf input file created with ciftopw.py ! Compound: LiIn &control calculation = 'bands' prefix = 'LiIn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0757289130719627 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 4 ntyp = 2 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.02127660 -0.00000000 0.02127660 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.04255319 -0.00000000 0.04255319 1.0 0.05319149 -0.00000000 0.05319149 1.0 0.06382979 -0.00000000 0.06382979 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