! Pwscf input file created with ciftopw.py ! Compound: LiC &control calculation = 'bands' prefix = 'LiC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6883230026631102 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5971290316204091 celldm(5) = -0.2949588460410680 celldm(6) = -0.1079121223385227 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 468 0.00000000 0.00000000 0.00000000 1.0 -0.00576034 0.00576034 0.00576034 1.0 -0.01152067 0.01152067 0.01152067 1.0 -0.01728101 0.01728101 0.01728101 1.0 -0.02304134 0.02304134 0.02304134 1.0 -0.02880168 0.02880168 0.02880168 1.0 -0.03456201 0.03456201 0.03456201 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