! Pwscf input file created with ciftopw.py ! Compound: K2S3 &control calculation = 'bands' prefix = 'K2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6378923853953093 celldm(2) = 1.0000000000000002 celldm(3) = 1.2134432806337823 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2957369132723855 nat = 10 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01134944 0.01134944 0.00000000 1.0 0.02269887 0.02269887 0.00000000 1.0 0.03404831 0.03404831 0.00000000 1.0 0.04539774 0.04539774 0.00000000 1.0 0.05674718 0.05674718 0.00000000 1.0 0.06809661 0.06809661 0.00000000 1.0 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