! Pwscf input file created with ciftopw.py ! Compound: LiInSe2 &control calculation = 'bands' prefix = 'LiInSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8483275094203151 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.8365806192503409 celldm(5) = 0.8365806192503409 celldm(6) = 0.8365806192503407 nat = 4 ntyp = 3 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 Se 78.9600 Se.rel-pbe-n-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 316 0.00000000 0.00000000 0.00000000 1.0 0.01041667 -0.00000000 -0.00000000 1.0 0.02083333 -0.00000000 -0.00000000 1.0 0.03125000 -0.00000000 -0.00000000 1.0 0.04166667 -0.00000000 -0.00000000 1.0 0.05208333 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