! Pwscf input file created with ciftopw.py ! Compound: KHgC2IN2 &control calculation = 'bands' prefix = 'KHgC2IN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8551795514785567 celldm(2) = 1.0000000000000002 celldm(3) = 1.1549187931903544 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8617400630418491 nat = 14 ntyp = 5 ecutwfc = 44.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.00688631 0.00688631 0.00000000 1.0 0.01377261 0.01377261 0.00000000 1.0 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