! Pwscf input file created with ciftopw.py ! Compound: K2MnS2 &control calculation = 'bands' prefix = 'K2MnS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8166195596011097 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6894683957998879 celldm(5) = -0.6091712312004903 celldm(6) = 0.2986396270003783 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 -0.00968063 0.00968063 0.00968063 1.0 -0.01936126 0.01936126 0.01936126 1.0 -0.02904189 0.02904189 0.02904189 1.0 -0.03872252 0.03872252 0.03872252 1.0 -0.04840315 0.04840315 0.04840315 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