! Pwscf input file created with ciftopw.py ! Compound: KPt2S3 &control calculation = 'bands' prefix = 'KPt2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2776812799961412 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5695840605699274 celldm(5) = 0.5695840605699274 celldm(6) = 0.5695840605699274 nat = 12 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 -0.00000000 1.0 0.03571429 0.00000000 -0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08928571 0.00000000 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